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BioLiP

PDB CCD ID: 45P
Number of entries in BioLiP: 1
Chemical formula: C18 H13 Cl2 N7 O2
InChI: InChI=1S/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)
InChIKey: JMQTXEWNXSPEKX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)NCc4cc(cc(c4)Cl)Cl
CACTVS 3.341Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4cc(Cl)cc(Cl)c4
ACDLabs 10.04Clc1cc(cc(Cl)c1)CNC(=O)c2cc(ccc2)n3nc4nc(nc(O)c4n3)N
Name:3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE
ChEMBL: CHEMBL44803
DrugBank: DB03571
ZINC: ZINC000013559919
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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