SEQ2FUN

BioLiP

PDB CCD ID: Z92
Number of entries in BioLiP: 2
Chemical formula: C17 H15 Cl N4 O3
InChI: InChI=1S/C17H15ClN4O3/c1-24-13-8-3-10(9-14(13)25-2)15-16(17(23)22-20-15)21-19-12-6-4-11(18)5-7-12/h3-9,19H,1-2H3,(H,21,22,23)
InChIKey: UXJPKQXTZFNBHT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COc1ccc(cc1OC)C\2=NNC(=O)C\2=N/Nc3ccc(Cl)cc3
OpenEye OEToolkits 1.7.0COc1ccc(cc1OC)C2=NNC(=O)C2=NNc3ccc(cc3)Cl
OpenEye OEToolkits 1.7.0COc1ccc(cc1OC)C\2=NNC(=O)/C2=N/Nc3ccc(cc3)Cl
CACTVS 3.352COc1ccc(cc1OC)C2=NNC(=O)C2=NNc3ccc(Cl)cc3
Name:(4E)-4-[(4-chlorophenyl)hydrazono]-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-pyrazol-3-one;
(4Z)-4-[(4-chlorophenyl)hydrazono]-5-(3,4-dimethoxyphenyl)-2H-pyrazol-3-one
ChEMBL: CHEMBL1088012
ZINC: ZINC000034008497
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).