BioLiP

PDB

BioLiP

PDB CCD ID:

GJL

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O5 S

InChI:

InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3

InChIKey:

BPPVUXSMLBXYGG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1NC=C(C1=O)C(=O)c2ccc(c(c2C)C3=NOCC3)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7	Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C

Name:

4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-methyl-1~{H}-pyrazol-3-one

ChEMBL:

CHEMBL3145388

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).