BioLiP

PDB

BioLiP

PDB CCD ID:

IY1

Number of entries in BioLiP:

Chemical formula:

C19 H12 N4 O3

InChI:

InChI=1S/C19H12N4O3/c1-21-16-5-3-2-4-15(16)18-17(21)10-12(11-20)19(24)22(18)13-6-8-14(9-7-13)23(25)26/h2-10H,1H3

InChIKey:

TZEXGCXFOXXFKH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N
CACTVS 3.385	Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O
ACDLabs 12.01	N#CC=2C(=O)N(c1ccc(cc1)[N+](=O)[O-])c3c(C=2)n(C)c4c3cccc4

Name:

5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile;
Indopy-1

ChEMBL:

CHEMBL4225010

ZINC:

ZINC000000210161

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).