BioLiP

PDB

BioLiP

PDB CCD ID:

KI1

Number of entries in BioLiP:

Chemical formula:

C15 H17 Cl F3 N O2 S

InChI:

InChI=1S/C15H17ClF3NO2S/c16-12-2-1-10(9-11(12)15(17,18)19)14(22)4-6-20(7-5-14)13(21)3-8-23/h1-2,9,22-23H,3-8H2

InChIKey:

STKPEUISNQZVRV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(cc1C2(CCN(CC2)C(=O)CCS)O)C(F)(F)F)Cl
CACTVS 3.370	OC1(CCN(CC1)C(=O)CCS)c2ccc(Cl)c(c2)C(F)(F)F
ACDLabs 12.01	O=C(N2CCC(O)(c1ccc(Cl)c(c1)C(F)(F)F)CC2)CCS

Name:

1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one

ZINC:

ZINC000098209075

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).