BioLiP

PDB

BioLiP

PDB CCD ID:

A1JCQ

Number of entries in BioLiP:

Chemical formula:

C27 H28 F3 N5 O2 S

InChI:

InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1

InChIKey:

ZHJGWYRLJUCMRT-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3cnc4c3cc(cc4)CN5CCN(CC5)C
CACTVS 3.385	C[C@@H](Oc1cc(sc1C(N)=O)n2cnc3ccc(CN4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F
OpenEye OEToolkits 2.0.7	CC(c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3cnc4c3cc(cc4)CN5CCN(CC5)C
CACTVS 3.385	C[CH](Oc1cc(sc1C(N)=O)n2cnc3ccc(CN4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F

Name:

5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[(1~{R})-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

ChEMBL:

CHEMBL1908394

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).