BioLiP

PDB

BioLiP

PDB CCD ID:

GYO

Number of entries in BioLiP:

Chemical formula:

C18 H17 N3 O2

InChI:

InChI=1S/C18H17N3O2/c1-23-17-5-3-2-4-12(17)13-9-15(13)21-18(22)11-6-7-14-16(8-11)20-10-19-14/h2-8,10,13,15H,9H2,1H3,(H,19,20)(H,21,22)/t13-,15-/m0/s1

InChIKey:

ZKYVGLRMGWYWNE-ZFWWWQNUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccccc1[CH]2C[CH]2NC(=O)c3ccc4nc[nH]c4c3
CACTVS 3.385	COc1ccccc1[C@@H]2C[C@@H]2NC(=O)c3ccc4nc[nH]c4c3
OpenEye OEToolkits 2.0.7	COc1ccccc1[C@@H]2C[C@@H]2NC(=O)c3ccc4c(c3)[nH]cn4
OpenEye OEToolkits 2.0.7	COc1ccccc1C2CC2NC(=O)c3ccc4c(c3)[nH]cn4

Name:

~{N}-[(1~{S},2~{S})-2-(2-methoxyphenyl)cyclopropyl]-3~{H}-benzimidazole-5-carboxamide

ZINC:

ZINC000069537463

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).