BioLiP

PDB

BioLiP

PDB CCD ID:

JH7

Number of entries in BioLiP:

Chemical formula:

C10 H11 N3 O

InChI:

InChI=1S/C10H11N3O/c1-13-9(7-10(14)12-13)11-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,12,14)

InChIKey:

JAPKWXYUAJYHCE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1C(=CC(=O)N1)Nc2ccccc2
ACDLabs 12.01	c2c(NC=1N(C)NC(C=1)=O)cccc2
CACTVS 3.385	CN1NC(=O)C=C1Nc2ccccc2

Name:

1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one

ZINC:

ZINC000000164499

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).