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BioLiP

PDB CCD ID: 6T5
Number of entries in BioLiP: 2
Chemical formula: C13 H16 N4 O
InChI: InChI=1S/C13H16N4O/c1-8(2)10-4-6-11(7-5-10)14-12-9(3)16-17-13(18)15-12/h4-8H,1-3H3,(H2,14,15,17,18)
InChIKey: SRUWPAISQUBIOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC1=NNC(=O)N=C1Nc2ccc(cc2)C(C)C
CACTVS 3.385CC(C)c1ccc(NC2=NC(=O)NN=C2C)cc1
Name:6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one
ChEMBL: CHEMBL4060746
ZINC: ZINC000000114363
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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