4-NITROBENZOIC ACID
type: datablock
datablock name: 4NB
has chem comp category: chem compCategory
has chem comp atom category: chem comp atomCategory
has chem comp bond category: chem comp bondCategory
has pdbx chem comp audit category: pdbx chem comp auditCategory
has pdbx chem comp descriptor category: pdbx chem comp descriptorCategory
has pdbx chem comp identifier category: pdbx chem comp identifierCategory
has pdbx chem comp synonyms category: pdbx chem comp synonymsCategory

4NB
type: chem comp
of datablock: 4-NITROBENZOIC ACID
chem comp.id: 4NB
chem comp.formula: C7 H5 N O4
chem comp.formula weight: 167.119
chem comp.name: 4-NITROBENZOIC ACID
chem comp.pdbx ambiguous flag: N
chem comp.pdbx formal charge: 0
chem comp.pdbx ideal coordinates missing flag: N
chem comp.pdbx initial date: 2003-07-24
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2020-06-17
chem comp.pdbx processing site: RCSB
chem comp.pdbx release status: REL
chem comp.pdbx synonyms: PARA NITROBENZOIC ACID
chem comp.pdbx type: HETAIN
chem comp.three letter code: 4NB
chem comp.type: non-polymer

C,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: C
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.871
chem comp atom.model cartn y: 71.801
chem comp atom.model cartn z: -39.998
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.865
chem comp atom.pdbx model cartn y ideal: -0.058
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O1,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: O1
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: O1
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.364
chem comp atom.model cartn y: 70.683
chem comp atom.model cartn z: -40.313
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O1
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.555
chem comp atom.pdbx model cartn y ideal: 1.099
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O2,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: O2
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: O2
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.802
chem comp atom.model cartn y: 72.792
chem comp atom.model cartn z: -40.777
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O2
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.458
chem comp atom.pdbx model cartn y ideal: -1.118
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C1,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C1
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: 46.532
chem comp atom.model cartn y: 71.908
chem comp atom.model cartn z: -38.655
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C1
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.388
chem comp atom.pdbx model cartn y ideal: -0.037
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C2,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C2
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: 46.614
chem comp atom.model cartn y: 70.802
chem comp atom.model cartn z: -37.772
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C2
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.704
chem comp atom.pdbx model cartn y ideal: 1.180
chem comp atom.pdbx model cartn z ideal: 0.005
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C3,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C3
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: 47.232
chem comp atom.model cartn y: 70.921
chem comp atom.model cartn z: -36.522
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C3
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.676
chem comp atom.pdbx model cartn y ideal: 1.192
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C4,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C4
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: 47.783
chem comp atom.model cartn y: 72.138
chem comp atom.model cartn z: -36.113
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C4
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.381
chem comp atom.pdbx model cartn y ideal: 0.001
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C5,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C5
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: 47.715
chem comp atom.model cartn y: 73.259
chem comp atom.model cartn z: -36.970
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C5
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.709
chem comp atom.pdbx model cartn y ideal: -1.208
chem comp atom.pdbx model cartn z ideal: 0.001
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C6,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C6
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: 47.101
chem comp atom.model cartn y: 73.157
chem comp atom.model cartn z: -38.223
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C6
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.670
chem comp atom.pdbx model cartn y ideal: -1.235
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

N,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: N
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: N
chem comp atom.charge: 1
chem comp atom.model cartn x: 48.379
chem comp atom.model cartn y: 72.286
chem comp atom.model cartn z: -34.838
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.861
chem comp atom.pdbx model cartn y ideal: 0.022
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

O1',4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: O1'
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: O1*
chem comp atom.charge: -1
chem comp atom.model cartn x: 49.106
chem comp atom.model cartn y: 73.436
chem comp atom.model cartn z: -34.534
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O1'
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.485
chem comp atom.pdbx model cartn y ideal: -1.024
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O2',4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: O2'
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: O2*
chem comp atom.charge: 0
chem comp atom.model cartn x: 48.476
chem comp atom.model cartn y: 71.139
chem comp atom.model cartn z: -33.996
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O2'
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.455
chem comp atom.pdbx model cartn y ideal: 1.085
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

HO1,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: HO1
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: HO1
chem comp atom.charge: 0
chem comp atom.model cartn x: 44.963
chem comp atom.model cartn y: 70.747
chem comp atom.model cartn z: -41.172
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HO1
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.522
chem comp atom.pdbx model cartn y ideal: 1.086
chem comp atom.pdbx model cartn z ideal: -0.002
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: H2
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: 46.193
chem comp atom.model cartn y: 69.853
chem comp atom.model cartn z: -38.069
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H2
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.253
chem comp atom.pdbx model cartn y ideal: 2.109
chem comp atom.pdbx model cartn z ideal: 0.004
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H3,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: H3
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: H3
chem comp atom.charge: 0
chem comp atom.model cartn x: 47.283
chem comp atom.model cartn y: 70.064
chem comp atom.model cartn z: -35.867
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H3
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.206
chem comp atom.pdbx model cartn y ideal: 2.132
chem comp atom.pdbx model cartn z ideal: -0.002
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H5,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: H5
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: H5
chem comp atom.charge: 0
chem comp atom.model cartn x: 48.140
chem comp atom.model cartn y: 74.201
chem comp atom.model cartn z: -36.656
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H5
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.266
chem comp atom.pdbx model cartn y ideal: -2.134
chem comp atom.pdbx model cartn z ideal: 0.001
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H6,4NB
type: chem comp atom
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: H6
chem comp atom.comp id: 4NB
chem comp atom.alt atom id: H6
chem comp atom.charge: 0
chem comp atom.model cartn x: 47.054
chem comp atom.model cartn y: 74.021
chem comp atom.model cartn z: -38.870
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H6
chem comp atom.pdbx component comp id: 4NB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.193
chem comp atom.pdbx model cartn y ideal: -2.180
chem comp atom.pdbx model cartn z ideal: 0.001
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

C,O1,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: O1
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 1
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,O2,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: O2
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 2
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C,C1,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: C1
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 3
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O1,HO1,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: O1
chem comp bond.atom id 2: HO1
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 4
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1,C2,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: C2
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 5
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1,C6,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: C6
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 6
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C2,C3,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: C3
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 7
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C2,H2,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H2
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 8
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C3,C4,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: C4
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 9
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C3,H3,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H3
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 10
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4,C5,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C5
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 11
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C4,N,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: N
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 12
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,C6,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: C6
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 13
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,H5,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H5
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 14
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C6,H6,4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: H6
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,O1',4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: N
chem comp bond.atom id 2: O1'
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,O2',4NB
type: chem comp bond
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4NB/chem_comp_atom/,
chem comp bond.atom id 1: N
chem comp bond.atom id 2: O2'
chem comp bond.comp id: 4NB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 17
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

Create component,4NB,2003-07-24
type: pdbx chem comp audit
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: 4NB
pdbx chem comp audit.date: 2003-07-24
pdbx chem comp audit.processing site: RCSB

Modify descriptor,4NB,2011-06-04
type: pdbx chem comp audit
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
pdbx chem comp audit.action type: Modify descriptor
pdbx chem comp audit.comp id: 4NB
pdbx chem comp audit.date: 2011-06-04
pdbx chem comp audit.processing site: RCSB

Modify synonyms,4NB,2020-06-05
type: pdbx chem comp audit
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
pdbx chem comp audit.action type: Modify synonyms
pdbx chem comp audit.comp id: 4NB
pdbx chem comp audit.date: 2020-06-05
pdbx chem comp audit.processing site: PDBE

4NB,ACDLabs,10.04,SMILES
type: pdbx chem comp descriptor
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4NB
pdbx chem comp descriptor.program: ACDLabs
pdbx chem comp descriptor.program version: 10.04
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: O=[N+]([O-])c1ccc(C(=O)O)cc1

4NB,CACTVS,3.341,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4NB
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.341
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: OC(=O)c1ccc(cc1)[N+]([O-])=O

4NB,CACTVS,3.341,SMILES
type: pdbx chem comp descriptor
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4NB
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.341
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: OC(=O)c1ccc(cc1)[N+]([O-])=O

4NB,OpenEye OEToolkits,1.5.0,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4NB
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.5.0
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: c1cc(ccc1C(=O)O)[N+](=O)[O-]

4NB,OpenEye OEToolkits,1.5.0,SMILES
type: pdbx chem comp descriptor
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4NB
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.5.0
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: c1cc(ccc1C(=O)O)[N+](=O)[O-]

4NB,InChI,1.03,InChI
type: pdbx chem comp descriptor
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4NB
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChI
pdbx chem comp descriptor.descriptor: InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)

4NB,InChI,1.03,InChIKey
type: pdbx chem comp descriptor
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4NB
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChIKey
pdbx chem comp descriptor.descriptor: OTLNPYWUJOZPPA-UHFFFAOYSA-N

4NB,ACDLabs,10.04,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: 4NB
pdbx chem comp identifier.program: ACDLabs
pdbx chem comp identifier.program version: 10.04
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: 4-nitrobenzoic acid

4NB,OpenEye OEToolkits,1.5.0,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: 4NB
pdbx chem comp identifier.program: OpenEye OEToolkits
pdbx chem comp identifier.program version: 1.5.0
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: 4-nitrobenzoic acid

4NB,1
type: pdbx chem comp synonyms
of datablock: 4-NITROBENZOIC ACID
reference to chem comp: chem comp
pdbx chem comp synonyms.comp id: 4NB
pdbx chem comp synonyms.ordinal: 1
pdbx chem comp synonyms.name: PARA NITROBENZOIC ACID