BioLiP

PDB

BioLiP

PDB CCD ID:

WNL

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O2 S

InChI:

InChI=1S/C14H16N2O2S/c1-4-11-12(15-14(19)16(2)13(11)17)9-6-5-7-10(8-9)18-3/h5-8H,4H2,1-3H3,(H,15,19)

InChIKey:

FCPKQULJMYPFNN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	S=C1NC(c2cccc(OC)c2)=C(CC)C(=O)N1C
OpenEye OEToolkits 2.0.7	CCC1=C(NC(=S)N(C1=O)C)c2cccc(c2)OC
CACTVS 3.385	CCC1=C(NC(=S)N(C)C1=O)c2cccc(OC)c2

Name:

(6M)-5-ethyl-6-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

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).