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BioLiP

PDB CCD ID: XAV
Number of entries in BioLiP: 6
Chemical formula: C14 H11 F3 N2 O S
InChI: InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F
CACTVS 3.352Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F
Name:2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol
ChEMBL: CHEMBL1086580
ZINC: ZINC000013467799
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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