BioLiP

PDB

BioLiP

PDB CCD ID:

XA3

Number of entries in BioLiP:

Chemical formula:

C26 H21 N5 O2

InChI:

InChI=1S/C26H21N5O2/c1-31-15-20(19-11-12-28-24(19)26(31)33)18-8-10-22(29-14-18)25(32)30-23-13-17(7-9-21(23)27)16-5-3-2-4-6-16/h2-15,28H,27H2,1H3,(H,30,32)

InChIKey:

PIMIVMVEIPRLIZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4cc(ccc4N)c5ccccc5
CACTVS 3.385	CN1C=C(c2ccc(nc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O

Name:

~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-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).