BioLiP

PDB

BioLiP

PDB CCD ID:

A1A3D

Number of entries in BioLiP:

Chemical formula:

C30 H39 N5 O5

InChI:

InChI=1S/C30H39N5O5/c1-31-29(36)21-12-22(13-21)35-24-14-19(30(37)32-17-18-8-10-34(2)11-9-18)6-7-23(24)33-28(35)20-15-25(38-3)27(40-5)26(16-20)39-4/h6-7,14-16,18,21-22H,8-13,17H2,1-5H3,(H,31,36)(H,32,37)/t21-,22-

InChIKey:

UIZVBBVWCDAVED-HZCBDIJESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)C1CC(C1)n2c3cc(ccc3nc2c4cc(c(c(c4)OC)OC)OC)C(=O)NCC5CCN(CC5)C
CACTVS 3.385	CNC(=O)[CH]1C[CH](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(OC)c4)C(=O)NCC5CCN(C)CC5
CACTVS 3.385	CNC(=O)[C@H]1C[C@@H](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(OC)c4)C(=O)NCC5CCN(C)CC5
ACDLabs 14.52	CN1CCC(CNC(=O)c2ccc3nc(c4cc(OC)c(OC)c(OC)c4)n(C4CC(C4)C(=O)NC)c3c2)CC1

Name:

1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-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).