BioLiP

PDB

BioLiP

PDB CCD ID:

XTD

Number of entries in BioLiP:

Chemical formula:

C19 H10 Cl F6 N O S

InChI:

InChI=1S/C19H10ClF6NOS/c20-13-3-1-9(2-4-13)16(28)15-14(8-29-17(15)27)10-5-11(18(21,22)23)7-12(6-10)19(24,25)26/h1-8H,27H2

InChIKey:

IVHJBJJHYFIUOA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3(C(c1c(csc1N)c2cc(C(F)(F)F)cc(c2)C(F)(F)F)=O)ccc(cc3)Cl
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)c2c(csc2N)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cl
CACTVS 3.385	Nc1scc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1C(=O)c3ccc(Cl)cc3

Name:

{2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone

ChEMBL:

CHEMBL564720

ZINC:

ZINC000043009444

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).