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BioLiP Library

PDB CCD ID: B1V
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F
CACTVS 3.341Oc1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F
ACDLabs 10.04O=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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