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BioLiP

PDB CCD ID: WJ8
Number of entries in BioLiP: 1
Chemical formula: C12 H9 Cl N4 O
InChI: InChI=1S/C12H9ClN4O/c13-7-9-6-10(18)17-12(14-9)15-11(16-17)8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15,16)
InChIKey: WZIPDUUXDBOGQV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ClCC1=CC(=O)n2nc(nc2N1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3n(n2)C(=O)C=C(N3)CCl
ACDLabs 12.01O=C1C=C(Nc2nc(nn12)c1ccccc1)CCl
Name:(8S)-5-(chloromethyl)-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
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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