Chemical Components in the PDB

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GID : Summary

Code

GID

One-letter code

X

Molecule name

5-nitro-1H-indole-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-nitro-1H-indole-2-carboxylic acid
OpenEye OEToolkits 2.0.7 5-nitro-1~{H}-indole-2-carboxylic acid

Formula

C9 H6 N2 O4

Formal charge

0

Molecular weight

206.155 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=N(=O)c1cc2cc([NH]c2cc1)C(=O)O
SMILES CACTVS 3.385 OC(=O)c1[nH]c2ccc(cc2c1)[N](=O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1N(=O)=O)cc([nH]2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1[nH]c2ccc(cc2c1)[N](=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1N(=O)=O)cc([nH]2)C(=O)O

IUPAC InChI

InChI=1S/C9H6N2O4/c12-9(13)8-4-5-3-6(11(14)15)1-2-7(5)10-8/h1-4,10H,(H,12,13)

IUPAC InChI key

LHFOJSCXLFKDIR-UHFFFAOYSA-N
GID

wwPDB Information

Atom count

21 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-14

Last modified at

2022-12-16

Status

Released

Obsoleted

Not Assigned