BioLiP

PDB

BioLiP

PDB CCD ID:

A1A29

Number of entries in BioLiP:

Chemical formula:

C26 H34 N4 O4

InChI:

InChI=1S/C26H34N4O4/c1-29(2)13-7-12-27-26(31)17-10-11-20-21(14-17)30(19-8-6-9-19)25(28-20)18-15-22(32-3)24(34-5)23(16-18)33-4/h10-11,14-16,19H,6-9,12-13H2,1-5H3,(H,27,31)

InChIKey:

QSAGTNCQQMIGRY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)c2nc3ccc(cc3n2C4CCC4)C(=O)NCCCN(C)C
OpenEye OEToolkits 2.0.7	CN(C)CCCNC(=O)c1ccc2c(c1)n(c(n2)c3cc(c(c(c3)OC)OC)OC)C4CCC4
ACDLabs 14.52	CN(C)CCCNC(=O)c1ccc2nc(c3cc(OC)c(OC)c(OC)c3)n(c2c1)C1CCC1

Name:

1-cyclobutyl-N-[3-(dimethylamino)propyl]-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).