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BioLiP

PDB CCD ID: Q86
Number of entries in BioLiP: 2
Chemical formula: C12 H13 N3 O
InChI: InChI=1S/C12H13N3O/c16-12(8-15-10-13-9-14-15)7-6-11-4-2-1-3-5-11/h1-5,9-10H,6-8H2
InChIKey: WVMHBWUDAPTOQF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352O=C(CCc1ccccc1)Cn2cncn2
ACDLabs 11.02O=C(CCc1ccccc1)Cn2ncnc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCC(=O)Cn2cncn2
Name:4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one;
4-Phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
ChEMBL: CHEMBL1235557
ZINC: ZINC000058649870
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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