BioLiP

PDB

BioLiP

PDB CCD ID:

MMH

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(c([nH]n1)N/N=C/c2ccc(cc2)OC)C(=O)Nc3cccc(c3)NC(=O)C
CACTVS 3.341	COc1ccc(cc1)C=NNc2[nH]nc(C)c2C(=O)Nc3cccc(NC(C)=O)c3
OpenEye OEToolkits 1.5.0	Cc1c(c([nH]n1)NN=Cc2ccc(cc2)OC)C(=O)Nc3cccc(c3)NC(=O)C
CACTVS 3.341	COc1ccc(cc1)/C=N/Nc2[nH]nc(C)c2C(=O)Nc3cccc(NC(C)=O)c3
ACDLabs 10.04	O=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, 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).