BioLiP

PDB

BioLiP

PDB CCD ID:

GID

Number of entries in BioLiP:

Chemical formula:

C9 H6 N2 O4

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)

InChIKey:

LHFOJSCXLFKDIR-UHFFFAOYSA-N

SMILES:

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

Name:

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

ZINC:

ZINC000001495011

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).