BioLiP

PDB

BioLiP

PDB CCD ID:

O4U

Number of entries in BioLiP:

Chemical formula:

C28 H26 N6 O2

InChI:

InChI=1S/C28H26N6O2/c1-29-27(35)21-10-13-26-24(15-21)31-18-34(26)22-11-8-20(9-12-22)17-30-28(36)25-16-23(33(2)32-25)14-19-6-4-3-5-7-19/h3-13,15-16,18H,14,17H2,1-2H3,(H,29,35)(H,30,36)

InChIKey:

OVVBAKUOCIBISQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)c1ccc2c(c1)ncn2c3ccc(cc3)CNC(=O)c4cc(n(n4)C)Cc5ccccc5
CACTVS 3.385	CNC(=O)c1ccc2n(cnc2c1)c3ccc(CNC(=O)c4cc(Cc5ccccc5)n(C)n4)cc3

Name:

~{N}-methyl-1-[4-[[[1-methyl-5-(phenylmethyl)pyrazol-3-yl]carbonylamino]methyl]phenyl]benzimidazole-5-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).