BioLiP

PDB

BioLiP

PDB CCD ID:

9MS

Number of entries in BioLiP:

Chemical formula:

C29 H35 Cl F N3 O2

InChI:

InChI=1S/C29H35ClFN3O2/c1-19-16-21(30)12-15-26(19)36-18-27-33-24-14-13-22(31)17-25(24)34(27)28(20-8-4-2-5-9-20)29(35)32-23-10-6-3-7-11-23/h12-17,20,23,28H,2-11,18H2,1H3,(H,32,35)/t28-/m0/s1

InChIKey:

MAXDJYGVHNACQO-NDEPHWFRSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c43n(C(C(=O)NC1CCCCC1)C2CCCCC2)c(nc3ccc(c4)F)COc5ccc(cc5C)Cl
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1OCc2nc3ccc(cc3n2C(C4CCCCC4)C(=O)NC5CCCCC5)F)Cl
CACTVS 3.385	Cc1cc(Cl)ccc1OCc2nc3ccc(F)cc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5
CACTVS 3.385	Cc1cc(Cl)ccc1OCc2nc3ccc(F)cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1OCc2nc3ccc(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5)F)Cl

Name:

(2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide

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).