BioLiP

PDB

BioLiP

PDB CCD ID:

X9C

Number of entries in BioLiP:

Chemical formula:

C24 H19 N5 O2

InChI:

InChI=1S/C24H19N5O2/c1-29-13-17(16-10-11-26-22(16)24(29)31)20-9-6-14-12-15(7-8-19(14)27-20)23(30)28-21-5-3-2-4-18(21)25/h2-13,26H,25H2,1H3,(H,28,30)

InChIKey:

UCOSUQQQUKNVPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C=C(c2ccc3cc(ccc3n2)C(=O)Nc4ccccc4N)c5cc[nH]c5C1=O
OpenEye OEToolkits 2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc4cc(ccc4n3)C(=O)Nc5ccccc5N

Name:

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

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).