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BioLiP

PDB CCD ID: W7Z
Number of entries in BioLiP: 3
Chemical formula: C19 H15 Cl N4 O2
InChI: InChI=1S/C19H15ClN4O2/c1-12-15(20)8-5-9-16(12)26-11-14-10-17(25)24-19(21-14)22-18(23-24)13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,21,22,23)
InChIKey: DHVPJCVPOZYDTH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cccc1Cl)OCC2=CC(=O)n3c(nc(n3)c4ccccc4)N2
CACTVS 3.385Cc1c(Cl)cccc1OCC2=CC(=O)n3nc(nc3N2)c4ccccc4
ACDLabs 12.01Clc1cccc(OCC2=CC(=O)n3nc(nc3N2)c2ccccc2)c1C
Name:(8S)-5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
ChEMBL: CHEMBL4560388
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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