BioLiP

PDB

BioLiP

PDB CCD ID:

A1ETX

Number of entries in BioLiP:

Chemical formula:

C20 H18 F3 N5 O

InChI:

InChI=1S/C20H18F3N5O/c1-28(10-9-24)18(29)12-17(13-5-4-6-14(11-13)20(21,22)23)27-19-25-15-7-2-3-8-16(15)26-19/h2-8,11,17H,10,12H2,1H3,(H2,25,26,27)/t17-/m0/s1

InChIKey:

KPVQYQOKIIKXMI-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CC#N)C(=O)CC(c1cccc(c1)C(F)(F)F)Nc2[nH]c3ccccc3n2
CACTVS 3.385	CN(CC#N)C(=O)C[CH](Nc1[nH]c2ccccc2n1)c3cccc(c3)C(F)(F)F
CACTVS 3.385	CN(CC#N)C(=O)C[C@H](Nc1[nH]c2ccccc2n1)c3cccc(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7	CN(CC#N)C(=O)C[C@@H](c1cccc(c1)C(F)(F)F)Nc2[nH]c3ccccc3n2

Name:

(3~{S})-3-(1~{H}-benzimidazol-2-ylamino)-~{N}-(cyanomethyl)-~{N}-methyl-3-[3-(trifluoromethyl)phenyl]propanamide

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).