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BioLiP

PDB CCD ID: KFZ
Number of entries in BioLiP: 1
Chemical formula: C14 H12 Cl2 N4 O S
InChI: InChI=1S/C14H12Cl2N4OS/c1-2-10-6-12(21)20-13(17-10)18-14(19-20)22-7-8-5-9(15)3-4-11(8)16/h3-6,21H,2,7H2,1H3
InChIKey: HVAYQTZQQDSNCH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O
ACDLabs 12.01Clc1cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)CC
CACTVS 3.385CCc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
Name:2-{[(2,5-DICHLOROPHENYL)METHYL]SULFANYL}-5-ETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL
ChEMBL: CHEMBL2177861
ZINC: ZINC000095579616
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).
  • 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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