BioLiP

PDB

BioLiP

PDB CCD ID:

X8T

Number of entries in BioLiP:

Chemical formula:

C21 H18 N4 O2

InChI:

InChI=1S/C21H18N4O2/c1-25-12-16(15-10-11-23-19(15)21(25)27)13-6-8-14(9-7-13)20(26)24-18-5-3-2-4-17(18)22/h2-12,23H,22H2,1H3,(H,24,26)

InChIKey:

JFWMIWHTKGVVSC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C=C(c2ccc(cc2)C(=O)Nc3ccccc3N)c4cc[nH]c4C1=O
OpenEye OEToolkits 2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4ccccc4N

Name:

~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide

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).