BioLiP

PDB

BioLiP

PDB CCD ID:

XG7

Number of entries in BioLiP:

Chemical formula:

C18 H18 N4 O2

InChI:

InChI=1S/C18H18N4O2/c1-12-16(20-17(23)13-7-6-8-14(19)11-13)18(24)22(21(12)2)15-9-4-3-5-10-15/h3-11H,19H2,1-2H3,(H,20,23)

InChIKey:

LWAAUSFQUGYCJE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1N(C(=O)C(=C1C)NC(=O)c2cccc(N)c2)c3ccccc3
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)N(N1C)c2ccccc2)NC(=O)c3cccc(c3)N

Name:

3-azanyl-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide;
3-amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamide

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).