BioLiP

PDB

BioLiP

PDB CCD ID:

430

Number of entries in BioLiP:

Chemical formula:

C21 H16 F3 N3 O2 S

InChI:

InChI=1S/C21H16F3N3O2S/c1-12(13-6-2-3-7-14(13)21(22,23)24)29-17-10-18(30-19(17)20(25)28)27-11-26-15-8-4-5-9-16(15)27/h2-12H,1H3,(H2,25,28)/t12-/m1/s1

InChIKey:

SQYKBXHMNBHADB-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.352	C[CH](Oc1cc(sc1C(N)=O)n2cnc3ccccc23)c4ccccc4C(F)(F)F
ACDLabs 10.04	FC(F)(F)c1ccccc1C(Oc4c(sc(n3cnc2ccccc23)c4)C(=O)N)C
OpenEye OEToolkits 1.6.1	CC(c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3cnc4c3cccc4
OpenEye OEToolkits 1.6.1	C[C@H](c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3cnc4c3cccc4
CACTVS 3.352	C[C@@H](Oc1cc(sc1C(N)=O)n2cnc3ccccc23)c4ccccc4C(F)(F)F

Name:

5-(1H-benzimidazol-1-yl)-3-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophene-2-carboxamide

ZINC:

ZINC000064746576

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).