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BioLiP

PDB CCD ID: MMH
Number of entries in BioLiP: 1
Chemical formula: C21 H22 N6 O3
InChI: InChI=1S/C21H22N6O3/c1-13-19(21(29)24-17-6-4-5-16(11-17)23-14(2)28)20(27-25-13)26-22-12-15-7-9-18(30-3)10-8-15/h4-12H,1-3H3,(H,23,28)(H,24,29)(H2,25,26,27)/b22-12+
InChIKey: NIZPETVEBKMXKW-WSDLNYQXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c([nH]n1)N/N=C/c2ccc(cc2)OC)C(=O)Nc3cccc(c3)NC(=O)C
CACTVS 3.341COc1ccc(cc1)C=NNc2[nH]nc(C)c2C(=O)Nc3cccc(NC(C)=O)c3
OpenEye OEToolkits 1.5.0Cc1c(c([nH]n1)NN=Cc2ccc(cc2)OC)C(=O)Nc3cccc(c3)NC(=O)C
CACTVS 3.341COc1ccc(cc1)/C=N/Nc2[nH]nc(C)c2C(=O)Nc3cccc(NC(C)=O)c3
ACDLabs 10.04O=C(Nc1cccc(c1)NC(=O)c3c(nnc3N/N=C/c2ccc(OC)cc2)C)C
Name:N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide;
(E)-N-(3-Acetamidophenyl)-5-(2-(4-methoxybenzylidene)hydrazinyl)-3-methyl-1H-pyrazole-4-carboxamide
ChEMBL: CHEMBL515560
ZINC: ZINC000039716395
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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