BioLiP

PDB

BioLiP

PDB CCD ID:

77J

Number of entries in BioLiP:

Chemical formula:

C13 H13 N3 O3 S

InChI:

InChI=1S/C13H13N3O3S/c17-11(16-19)6-7-20-13-14-10(8-12(18)15-13)9-4-2-1-3-5-9/h1-5,8,19H,6-7H2,(H,16,17)(H,14,15,18)

InChIKey:

WNPFBIDOQFZHQF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C2=CC(=O)NC(=N2)SCCC(=O)NO
ACDLabs 12.01	C=1(NC(=O)C=C(N=1)c2ccccc2)SCCC(NO)=O
CACTVS 3.385	ONC(=O)CCSC1=NC(=CC(=O)N1)c2ccccc2

Name:

N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

ChEMBL:

CHEMBL413733

ZINC:

ZINC000035050427

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).