SEQ2FUN

BioLiP

PDB CCD ID: W1P
Number of entries in BioLiP: 14
Chemical formula: C10 H10 N2 O
InChI: InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey: QELUYTUMUWHWMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC1=NN(C(=O)C1)c2ccccc2
ACDLabs 12.01N2(c1ccccc1)C(=O)CC(=N2)C
Name:5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
ChEMBL: CHEMBL290916
DrugBank: DB12243
ZINC: ZINC000018203737
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).