BioLiP

PDB

BioLiP

PDB CCD ID:

A1EAH

Number of entries in BioLiP:

Chemical formula:

C28 H23 N9 O2

InChI:

InChI=1S/C28H23N9O2/c1-15-22(25(38)36(34-15)27-30-17-9-3-4-10-18(17)31-27)24(21-13-7-8-14-29-21)23-16(2)35-37(26(23)39)28-32-19-11-5-6-12-20(19)33-28/h3-14,24,38-39H,1-2H3,(H,30,31)(H,32,33)

InChIKey:

DJSJQMABIIXJLU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)C(c4ccccn4)c5c(nn(c5O)c6[nH]c7ccccc7n6)C
CACTVS 3.385	Cc1nn(c2[nH]c3ccccc3n2)c(O)c1C(c4ccccn4)c5c(C)nn(c6[nH]c7ccccc7n6)c5O

Name:

2-(1~{H}-benzimidazol-2-yl)-4-[[1-(1~{H}-benzimidazol-2-yl)-3-methyl-5-oxidanyl-pyrazol-4-yl]-pyridin-2-yl-methyl]-5-methyl-pyrazol-3-ol

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).