BioLiP

PDB

BioLiP

PDB CCD ID:

70T

Number of entries in BioLiP:

Chemical formula:

C9 H8 N2 O2

InChI:

InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3

InChIKey:

IDJGRXQMAHESOD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	Cc1cc2cc(ccc2[nH]1)[N+](=O)[O-]
CACTVS 3.385	Cc1[nH]c2ccc(cc2c1)[N+]([O-])=O
ACDLabs 12.01	c2c1cc(ccc1nc2C)[N+]([O-])=O

Name:

2-methyl-5-nitro-1H-indole

ZINC:

ZINC000000086757

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).