BioLiP

PDB

BioLiP

PDB CCD ID:

A1D5N

Number of entries in BioLiP:

Chemical formula:

C25 H33 N3 O3 S

InChI:

InChI=1S/C25H33N3O3S/c1-5-19(6-2)28-22-10-9-17(25(31)26-18(12-16(3)4)14-24(29)30)13-21(22)27-23(28)15-20-8-7-11-32-20/h7-11,13,16,18-19H,5-6,12,14-15H2,1-4H3,(H,26,31)(H,29,30)/t18-/m0/s1

InChIKey:

VCQKKZXFASLXAH-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(CC)n1c2ccc(cc2nc1Cc3cccs3)C(=O)NC(CC(C)C)CC(=O)O
OpenEye OEToolkits 2.0.7	CCC(CC)n1c2ccc(cc2nc1Cc3cccs3)C(=O)N[C@@H](CC(C)C)CC(=O)O
CACTVS 3.385	CCC(CC)n1c(Cc2sccc2)nc3cc(ccc13)C(=O)N[CH](CC(C)C)CC(O)=O
CACTVS 3.385	CCC(CC)n1c(Cc2sccc2)nc3cc(ccc13)C(=O)N[C@@H](CC(C)C)CC(O)=O

Name:

(3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid;
CMF019

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).