BioLiP

PDB

BioLiP

PDB CCD ID:

Y0W

Number of entries in BioLiP:

Chemical formula:

C12 H12 F3 N3

InChI:

InChI=1S/C12H12F3N3/c13-12(14,15)8-1-2-9-10(5-8)18-11(17-9)7-3-4-16-6-7/h1-2,5,7,16H,3-4,6H2,(H,17,18)/t7-/m0/s1

InChIKey:

KSJCWHAZRPOOBL-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1ccc2[nH]c(nc2c1)[C@H]3CCNC3
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(F)(F)F)nc([nH]2)C3CCNC3
CACTVS 3.385	FC(F)(F)c1ccc2[nH]c(nc2c1)[CH]3CCNC3
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(F)(F)F)nc([nH]2)[C@H]3CCNC3
ACDLabs 12.01	FC(F)(F)c1cc2nc([NH]c2cc1)C1CCNC1

Name:

2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1H-benzimidazole

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).