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BioLiP

PDB CCD ID: AVQ
Number of entries in BioLiP: 1
Chemical formula: C13 H10 Cl2 N4 O S
InChI: InChI=1S/C13H10Cl2N4OS/c1-7-4-11(20)19-12(16-7)17-13(18-19)21-6-8-5-9(14)2-3-10(8)15/h2-5,20H,6H2,1H3
InChIKey: VQASKKWJQGYGRL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
OpenEye OEToolkits 1.9.2Cc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O
ACDLabs 12.01Clc1cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)C
Name:2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL
ChEMBL: CHEMBL2177858
ZINC: ZINC000095578227
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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