info:bmrb/20067
type: datablock
references: doi:10.13018/BMR20067
alternative label: bmr20067
title: Design, Synthesis, Biological Evaluation, and Structural Characterization of Potent Histone Deacetylase Inhibitors Based on Cyclic alpha/beta-tetrapeptide architectures
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atom chem shift.comp id: AOD
atom chem shift.comp index id: 4
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 4
atom chem shift.val: 0.814
atom chem shift.val err: 0.024

1,20067,34
type: atom chem shift
of datablock: info:bmrb/20067
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 20067
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atom chem shift.atom type: H
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atom chem shift.comp id: AOD
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atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 4
atom chem shift.val: 0.73
atom chem shift.val err: 0

1,20067,35
type: atom chem shift
of datablock: info:bmrb/20067
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 20067
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atom chem shift.entity id: 1
atom chem shift.seq id: 4
atom chem shift.val: 0.73
atom chem shift.val err: 0

1,20067,36
type: atom chem shift
of datablock: info:bmrb/20067
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atom chem shift.entry id: 20067
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atom chem shift.atom type: H
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atom chem shift.auth comp id: AOD
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atom chem shift.comp id: AOD
atom chem shift.comp index id: 4
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atom chem shift.entity id: 1
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atom chem shift.val err: 0

1,20067,37
type: atom chem shift
of datablock: info:bmrb/20067
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atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 4
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atom chem shift.val err: 0

1,20067,38
type: atom chem shift
of datablock: info:bmrb/20067
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atom chem shift.entry id: 20067
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atom chem shift.entity id: 1
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1,20067,39
type: atom chem shift
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atom chem shift.comp id: AOD
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atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 4
atom chem shift.val: 2.208
atom chem shift.val err: 0

1,20067,40
type: atom chem shift
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atom chem shift.val: 2.398
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1,20067,41
type: atom chem shift
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atom chem shift.entry id: 20067
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atom chem shift.atom type: H
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atom chem shift.comp id: AOD
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atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 4
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atom chem shift.val err: 0

1,20067,42
type: atom chem shift
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atom chem shift.entry id: 20067
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atom chem shift.atom id: HZ1
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atom chem shift.comp id: AOD
atom chem shift.comp index id: 4
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 4
atom chem shift.val: 0.918
atom chem shift.val err: 0.005

1,20067,43
type: atom chem shift
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atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: 20067
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atom chem shift.val err: 0.005

1,20067,44
type: atom chem shift
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atom chem shift.assembly atom id: 0
atom chem shift.atom id: HZ3
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
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atom chem shift.comp id: AOD
atom chem shift.comp index id: 4
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 4
atom chem shift.val: 0.918
atom chem shift.val err: 0.005

1,20067,1
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bond.id: 1
bond.atom id 1: N
bond.atom id 2: C
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bond.comp index id 2: 4
bond.entity assembly id 1: 1
bond.entity assembly id 2: 1
bond.entity id 1: 1
bond.entity id 2: 1
bond.seq id 1: 1
bond.seq id 2: 4
bond.type: peptide
bond.value order: sing

1,20067,1
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chem shift completeness char.bb chem shift 1h coverage: 1.000
chem shift completeness char.bb chem shift coverage: 1.000
chem shift completeness char.chem shift 1h coverage: 1.000
chem shift completeness char.chem shift coverage: 1.000
chem shift completeness char.comp id: ALA
chem shift completeness char.comp index id: 3
chem shift completeness char.entity assembly id: 1
chem shift completeness char.entity id: 1
chem shift completeness char.methyl chem shift 1h coverage: 1.000
chem shift completeness char.methyl chem shift coverage: 1.000
chem shift completeness char.sc chem shift 1h coverage: 1.000
chem shift completeness char.sc chem shift coverage: 1.000
chem shift completeness char.sf id: 200670301

1,20067
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reference to entry: entry
chem shift completeness list.assigned chem shift list id: 1
chem shift completeness list.entry id: 20067
chem shift completeness list.assigned residue coverage: 0.250
chem shift completeness list.bb chem shift 1h fraction: 2/2
chem shift completeness list.bb chem shift fraction: 2/2
chem shift completeness list.chem shift 1h fraction: 3/3
chem shift completeness list.chem shift fraction: 3/3
chem shift completeness list.electronic address: https://bmrbpub.pdbj.org/archive/cs_complete/bmr20067_chem_shift_completeness.str
chem shift completeness list.entity polymer type: polypeptide(L)
chem shift completeness list.methyl chem shift 1h fraction: 1/1
chem shift completeness list.methyl chem shift fraction: 1/1
chem shift completeness list.output file name: bmr20067_chem_shift_completeness.str
chem shift completeness list.queried date: 2020-07-22Z
chem shift completeness list.sc chem shift 1h fraction: 1/1
chem shift completeness list.sc chem shift fraction: 1/1
chem shift completeness list.sf category: chem_shift_completeness_list
chem shift completeness list.sf framecode: chem_shift_completeness_list_1
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1,20067,1
type: chem shift experiment
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chem shift experiment.sample id: 0
chem shift experiment.sample state: isotropic

1,20067,2
type: chem shift experiment
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chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: 20067
chem shift experiment.experiment id: 2
chem shift experiment.experiment name: 2D 1H-1H ROESY
chem shift experiment.sample id: 0
chem shift experiment.sample state: isotropic

1,H,1,20067,DMSO-d6
type: chem shift ref
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chem shift ref.atom isotope number: 1
chem shift ref.atom type: H
chem shift ref.chem shift reference id: 1
chem shift ref.entry id: 20067
chem shift ref.mol common name: DMSO-d6
chem shift ref.atom group: methyl protons
chem shift ref.chem shift units: ppm
chem shift ref.chem shift val: 2.495
chem shift ref.correction val cit id: 0
chem shift ref.indirect shift ratio: 1.0
chem shift ref.indirect shift ratio cit id: 0
chem shift ref.ref method: internal
chem shift ref.ref type: direct

20067,1
type: chem shift reference
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reference to entry: entry
chem shift reference.entry id: 20067
chem shift reference.id: 1
chem shift reference.sf category: chem_shift_reference
chem shift reference.sf framecode: chemical_shift_reference_1

20067,1
type: citation
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reference to entry: entry
citation.entry id: 20067
citation.id: 1
citation.class: entry citation
citation.doi: 10.1021/ja809508f
citation.journal abbrev: J. Am. Chem. Soc.
citation.journal issn: 0002-7863
citation.journal issue: 8
citation.journal name full: Journal of the American Chemical Society
citation.journal volume: 131
citation.page first: 3033
citation.page last: 3041
citation.pubmed id: 19239270
citation.sf category: citations
citation.sf framecode: Citation_1
citation.status: published
citation.title: Design, synthesis, biological evaluation, and structural characterization of potent histone deacetylase inhibitors based on cyclic alpha/beta-tetrapeptide architectures.
citation.type: journal
citation.year: 2009

info:doi/10.1021/ja809508f

doi:10.1021/ja809508f

urn:ISSN:0002-7863

issn:0002-7863

info:pmid/19239270

pubmed:19239270

1,20067,1
type: citation author
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citation author.citation id: 1
citation author.entry id: 20067
citation author.ordinal: 1
citation author.family name: Montero
citation author.given name: Ana
citation author.pdbx name: Montero, A.

1,20067,2
type: citation author
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citation author.citation id: 1
citation author.entry id: 20067
citation author.ordinal: 2
citation author.family name: Beierle
citation author.given name: John
citation author.middle initials: M.
citation author.pdbx name: Beierle, J.M.

1,20067,3
type: citation author
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citation author.citation id: 1
citation author.entry id: 20067
citation author.ordinal: 3
citation author.family name: Olsen
citation author.given name: Christian
citation author.middle initials: A.
citation author.pdbx name: Olsen, C.A.

1,20067,4
type: citation author
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citation author.citation id: 1
citation author.entry id: 20067
citation author.ordinal: 4
citation author.family name: Ghadiri
citation author.given name: M. Reza
citation author.pdbx name: Ghadiri, M.

20067,assigned chemical shifts
type: data set
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reference to entry: entry
data set.entry id: 20067
data set.type: assigned_chemical_shifts
data set.count: 1

20067,1H chemical shifts
type: datum
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reference to entry: entry
datum.entry id: 20067
datum.type: 1H chemical shifts
datum.count: 44

20067,1
type: entity
of datablock: info:bmrb/20067
reference to entry: entry
entity.entry id: 20067
entity.id: 1
entity.ambiguous chem comp sites: no
entity.ambiguous conformational states: no
entity.formula weight: 377.2322
entity.name: cyclo[NMeTrp-BLeu-Ala-Aod]
entity.nstd chirality: no
entity.nstd linkage: no
entity.nstd monomer: yes
entity.number of monomers: 4
entity.paramagnetic: no
entity.parent entity id: 0
entity.polymer seq one letter code: XXAX
entity.polymer seq one letter code can: (NMETRP)(BLEU)A(AOD)
entity.polymer type: polypeptide(L)
entity.sf category: entity
entity.sf framecode: cyclo_NMeTrp-BLeu-Ala-Aod
entity.thiol state: not present
entity.type: polymer

1,20067,1
type: entity assembly
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entity assembly.assembly id: 1
entity assembly.entry id: 20067
entity assembly.id: 1
entity assembly.asym id: A
entity assembly.chemical exchange state: no
entity assembly.conformational isomer: no
entity assembly.entity assembly name: Cyclic Tetrapeptide 1
entity assembly.entity id: 1
entity assembly.entity label: cyclo_NMeTrp-BLeu-Ala-Aod
entity assembly.experimental data reported: yes
entity assembly.physical state: native

1,20067,1
type: entity comp index
of datablock: info:bmrb/20067
entity comp index.entity id: 1
entity comp index.entry id: 20067
entity comp index.id: 1
entity comp index.comp id: NMeTRP

1,20067,2
type: entity comp index
of datablock: info:bmrb/20067
entity comp index.entity id: 1
entity comp index.entry id: 20067
entity comp index.id: 2
entity comp index.comp id: BLEU

1,20067,3
type: entity comp index
of datablock: info:bmrb/20067
entity comp index.entity id: 1
entity comp index.entry id: 20067
entity comp index.id: 3
entity comp index.comp id: ALA

1,20067,4
type: entity comp index
of datablock: info:bmrb/20067
entity comp index.entity id: 1
entity comp index.entry id: 20067
entity comp index.id: 4
entity comp index.comp id: AOD

1,20067,1
type: entity experimental src
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entity experimental src.entity experimental src list id: 1
entity experimental src.entry id: 20067
entity experimental src.id: 1
entity experimental src.citation id: 0
entity experimental src.entity chimera segment id: 0
entity experimental src.entity id: 1
entity experimental src.entity label: cyclo_NMeTrp-BLeu-Ala-Aod
entity experimental src.host org genus: Not applicable
entity experimental src.host org name common: unidentified
entity experimental src.host org scientific name: unidentified
entity experimental src.host org species: unidentified
entity experimental src.production method: recombinant technology

20067,1
type: entity experimental src list
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entity experimental src list.entry id: 20067
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entity experimental src list.sf category: experimental_source
entity experimental src list.sf framecode: experimental_source

1,20067,1
type: entity natural src
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reference to entry: entry
entity natural src.entity natural src list id: 1
entity natural src.entry id: 20067
entity natural src.id: 1
entity natural src.citation id: 0
entity natural src.entity chimera segment id: 0
entity natural src.entity id: 1
entity natural src.entity label: cyclo_NMeTrp-BLeu-Ala-Aod
entity natural src.genus: Not applicable
entity natural src.kingdom: Not applicable
entity natural src.ncbi taxonomy id: na
entity natural src.organism name common: unidentified
entity natural src.organism name scientific: unidentified
entity natural src.species: unidentified
entity natural src.superkingdom: Unclassified
entity natural src.type: organism

20067,1
type: entity natural src list
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reference to entry: entry
entity natural src list.entry id: 20067
entity natural src list.id: 1
entity natural src list.sf category: natural_source
entity natural src list.sf framecode: natural_source

1,20067,1
type: entity poly seq
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entity poly seq.entity id: 1
entity poly seq.entry id: 20067
entity poly seq.num: 1
entity poly seq.comp index id: 1
entity poly seq.mon id: NMeTRP

1,20067,2
type: entity poly seq
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entity poly seq.entity id: 1
entity poly seq.entry id: 20067
entity poly seq.num: 2
entity poly seq.comp index id: 2
entity poly seq.mon id: BLEU

1,20067,3
type: entity poly seq
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entity poly seq.entity id: 1
entity poly seq.entry id: 20067
entity poly seq.num: 3
entity poly seq.comp index id: 3
entity poly seq.mon id: ALA

1,20067,4
type: entity poly seq
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entity poly seq.entity id: 1
entity poly seq.entry id: 20067
entity poly seq.num: 4
entity poly seq.comp index id: 4
entity poly seq.mon id: AOD

http://bmrbpub.pdbj.org/rdf/bmr20067/entry/20067
type: entry
of datablock: info:bmrb/20067
entry.id: 20067
entry.accession date: 2009-01-12Z
entry.experimental method: NMR
entry.experimental method subtype: solution
entry.last release date: 2011-03-14Z
entry.nmr star version: 3.1.1.61
entry.original nmr star version: 3.0.8.111
entry.original release date: 2009-02-25Z
entry.origination: author
entry.sf category: entry_information
entry.sf framecode: entry_information
entry.submission date: 2009-01-12Z
entry.title: Design, Synthesis, Biological Evaluation, and Structural Characterization of Potent Histone Deacetylase Inhibitors Based on Cyclic alpha/beta-tetrapeptide architectures
entry.type: small molecule structure
entry.version type: original

20067,1
type: entry author
of datablock: info:bmrb/20067
reference to entry: entry
entry author.entry id: 20067
entry author.ordinal: 1
entry author.family name: Beierle
entry author.given name: John
entry author.middle initials: M.
entry author.pdbx name: Beierle, J.M.

20067,1,1
type: experiment
of datablock: info:bmrb/20067
experiment.entry id: 20067
experiment.experiment list id: 1
experiment.id: 1
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 2D 1H-1H TOCSY
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: spectrometer_1
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: no
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 1
experiment.sample label: sample_1
experiment.sample state: isotropic

20067,1,2
type: experiment
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experiment.experiment list id: 1
experiment.id: 2
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 2D 1H-1H ROESY
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: spectrometer_1
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: no
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 1
experiment.sample label: sample_1
experiment.sample state: isotropic

20067,1
type: experiment list
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reference to entry: entry
experiment list.entry id: 20067
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experiment list.sf category: experiment_list
experiment list.sf framecode: experiment_list

20067,1
type: nmr spectrometer
of datablock: info:bmrb/20067
reference to entry: entry
nmr spectrometer.entry id: 20067
nmr spectrometer.id: 1
nmr spectrometer.field strength: 600
nmr spectrometer.manufacturer: Bruker
nmr spectrometer.model: DRX
nmr spectrometer.sf category: NMR_spectrometer
nmr spectrometer.sf framecode: spectrometer_1

20067,1
type: nmr spectrometer list
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reference to entry: entry
nmr spectrometer list.entry id: 20067
nmr spectrometer list.id: 1
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20067,1,spectrometer 1,1
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nmr spectrometer view.entry id: 20067
nmr spectrometer view.id: 1
nmr spectrometer view.name: spectrometer_1
nmr spectrometer view.nmr spectrometer list id: 1
nmr spectrometer view.citation id: 0
nmr spectrometer view.field strength: 600
nmr spectrometer view.manufacturer: Bruker
nmr spectrometer view.model: DRX

20064,BMRB,20067
type: related entries
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reference to entry: entry
related entries.database accession code: 20064
related entries.database name: BMRB
related entries.entry id: 20067
related entries.relationship: cyclo[Ala-Aod-BTrp-Leu] alpha/beta-tetrapeptide

info:bmrb/20064

20065,BMRB,20067
type: related entries
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related entries.database accession code: 20065
related entries.database name: BMRB
related entries.entry id: 20067
related entries.relationship: cyclo[Trp-Leu-BAla-Aod] alpha/beta-tetrapeptide

info:bmrb/20065

20066,BMRB,20067
type: related entries
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reference to entry: entry
related entries.database accession code: 20066
related entries.database name: BMRB
related entries.entry id: 20067
related entries.relationship: cyclo[Trp-BLeu-Ala-Aod] alpha/beta-tetrapeptide

info:bmrb/20066

20068,BMRB,20067
type: related entries
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reference to entry: entry
related entries.database accession code: 20068
related entries.database name: BMRB
related entries.entry id: 20067
related entries.relationship: cyclo[Trp-BLeu-Pro-Aod] alpha/beta-tetrapeptide

info:bmrb/20068

20069,BMRB,20067
type: related entries
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reference to entry: entry
related entries.database accession code: 20069
related entries.database name: BMRB
related entries.entry id: 20067
related entries.relationship: cyclo[Trp-BLeu-BAla-Aod] alpha/beta-tetrapeptide

info:bmrb/20069

20070,BMRB,20067
type: related entries
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reference to entry: entry
related entries.database accession code: 20070
related entries.database name: BMRB
related entries.entry id: 20067
related entries.relationship: cyclo[BTrp-BLeu-Ala-Aod] alpha/beta-tetrapeptide

info:bmrb/20070

20067,2
type: release
of datablock: info:bmrb/20067
reference to entry: entry
release.entry id: 20067
release.release number: 2
release.author: BMRB
release.date: 2011-03-14Z
release.detail: PDBj annotated the coordinate file
release.submission date: 2009-01-12Z
release.type: update

20067,1
type: release
of datablock: info:bmrb/20067
reference to entry: entry
release.entry id: 20067
release.release number: 1
release.author: author
release.date: 2009-02-25Z
release.detail: original release
release.submission date: 2009-01-12Z
release.type: original

20067,1
type: sample
of datablock: info:bmrb/20067
reference to entry: entry
sample.entry id: 20067
sample.id: 1
sample.crystal grow method cit id: 0
sample.crystal grow seeding cit id: 0
sample.sf category: sample
sample.sf framecode: sample_1
sample.solvent system: DMSO-d6
sample.type: solution

20067,1,1
type: sample component
of datablock: info:bmrb/20067
sample component.entry id: 20067
sample component.id: 1
sample component.sample id: 1
sample component.assembly id: 1
sample component.concentration val: 1-10
sample component.concentration val units: mM
sample component.entity id: 1
sample component.entity label: cyclo_NMeTrp-BLeu-Ala-Aod
sample component.isotopic labeling: natural abundance
sample component.mol common name: cyclo[NMeTrp-BLeu-Ala-Aod]

20067,1
type: sample condition list
of datablock: info:bmrb/20067
reference to entry: entry
sample condition list.entry id: 20067
sample condition list.id: 1
sample condition list.sf category: sample_conditions
sample condition list.sf framecode: sample_conditions_1

20067,1,pH
type: sample condition variable
of datablock: info:bmrb/20067
sample condition variable.entry id: 20067
sample condition variable.sample condition list id: 1
sample condition variable.type: pH
sample condition variable.val: 7
sample condition variable.val units: pH

20067,1,temperature
type: sample condition variable
of datablock: info:bmrb/20067
sample condition variable.entry id: 20067
sample condition variable.sample condition list id: 1
sample condition variable.type: temperature
sample condition variable.val: 298
sample condition variable.val units: K

20067,1
type: sg project
of datablock: info:bmrb/20067
reference to entry: entry
sg project.entry id: 20067
sg project.sg project id: 1
sg project.full name of center: not applicable
sg project.project name: not applicable

20067,1
type: software
of datablock: info:bmrb/20067
reference to entry: entry
software.entry id: 20067
software.id: 1
software.name: CNS
software.sf category: software
software.sf framecode: CNS

20067,beta amino acid
type: struct keywords
of datablock: info:bmrb/20067
reference to entry: entry
struct keywords.entry id: 20067
struct keywords.keywords: beta amino acid

20067,cyclic tetrapeptides
type: struct keywords
of datablock: info:bmrb/20067
reference to entry: entry
struct keywords.entry id: 20067
struct keywords.keywords: cyclic tetrapeptides

20067,drug design
type: struct keywords
of datablock: info:bmrb/20067
reference to entry: entry
struct keywords.entry id: 20067
struct keywords.keywords: drug design

20067,histone deacetylase
type: struct keywords
of datablock: info:bmrb/20067
reference to entry: entry
struct keywords.entry id: 20067
struct keywords.keywords: histone deacetylase

20067,histone deacetylase inhibitor
type: struct keywords
of datablock: info:bmrb/20067
reference to entry: entry
struct keywords.entry id: 20067
struct keywords.keywords: histone deacetylase inhibitor

20067,structure-activity relationship
type: struct keywords
of datablock: info:bmrb/20067
reference to entry: entry
struct keywords.entry id: 20067
struct keywords.keywords: structure-activity relationship

20067,1,geometry optimization
type: task
of datablock: info:bmrb/20067
task.entry id: 20067
task.software id: 1
task.task: geometry optimization

20067,Brunger, Adams, Clore, Gros, Nilges and Read,1
type: vendor
of datablock: info:bmrb/20067
vendor.entry id: 20067
vendor.name: Brunger, Adams, Clore, Gros, Nilges and Read
vendor.software id: 1