Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BNY : Summary

Code

BNY

One-letter code

X

Molecule name

2-[(2-methyl-3-nitrophenyl)amino]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(2-methyl-3-nitrophenyl)amino]benzoic acid
OpenEye OEToolkits 2.0.6 2-[(2-methyl-3-nitro-phenyl)amino]benzoic acid

Formula

C14 H12 N2 O4

Formal charge

0

Molecular weight

272.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2ccccc2Nc1c(c(N(=O)=O)ccc1)C)O
SMILES CACTVS 3.385 Cc1c(Nc2ccccc2C(O)=O)cccc1[N](=O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1c(cccc1N(=O)=O)Nc2ccccc2C(=O)O
Canonical SMILES CACTVS 3.385 Cc1c(Nc2ccccc2C(O)=O)cccc1[N](=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(cccc1N(=O)=O)Nc2ccccc2C(=O)O

IUPAC InChI

InChI=1S/C14H12N2O4/c1-9-11(7-4-8-13(9)16(19)20)15-12-6-3-2-5-10(12)14(17)18/h2-8,15H,1H3,(H,17,18)

IUPAC InChI key

HDSHJLYBOCCRCF-UHFFFAOYSA-N
BNY

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-17

Last modified at

2018-03-16

Status

Released

Obsoleted

Not Assigned