BioLiP

PDB

BioLiP

PDB CCD ID:

B1V

Number of entries in BioLiP:

Chemical formula:

C12 H14 F3 N3 O2 S

InChI:

InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)

InChIKey:

UDBHGUOSOKOIAX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F
CACTVS 3.341	Oc1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F
ACDLabs 10.04	O=C(N1CCCCC1)CSc2nc(cc(O)n2)C(F)(F)F

Name:

2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-OL;
2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4(1H)-ONE

ChEMBL:

CHEMBL360376

DrugBank:

DB03009

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).