BioLiP

PDB

BioLiP

PDB CCD ID:

A1CKY

Number of entries in BioLiP:

Chemical formula:

C16 H14 F3 N O S

InChI:

InChI=1S/C16H14F3NOS/c1-20(2)12-5-3-11(4-6-12)14-7-8-15(22-14)13(9-10-21)16(17,18)19/h3-10H,1-2H3/b13-9+

InChIKey:

IBZXIFQCUQYGAW-UKTHLTGXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1ccc(cc1)c2sc(cc2)\C(=C/C=O)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	CN(C)c1ccc(cc1)c2ccc(s2)C(=CC=O)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	CN(C)c1ccc(cc1)c2ccc(s2)/C(=C\C=O)/C(F)(F)F
CACTVS 3.385	CN(C)c1ccc(cc1)c2sc(cc2)C(=CC=O)C(F)(F)F
ACDLabs 14.52	FC(F)(F)C(=C\C=O)\c1ccc(s1)c1ccc(cc1)N(C)C

Name:

(2Z)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}-4,4,4-trifluorobut-2-enal

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).