BioLiP

PDB

BioLiP

PDB CCD ID:

9AA

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O4 S

InChI:

InChI=1S/C12H14N2O4S/c1-17-8-4-3-7(9(5-8)18-2)6-12(16)10(15)13-11(19)14-12/h3-5,16H,6H2,1-2H3,(H2,13,14,15,19)/t12-/m0/s1

InChIKey:

HCADMEQVRWTPEA-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(c(c1)OC)CC2(C(=O)NC(=S)N2)O
CACTVS 3.385	COc1ccc(C[C]2(O)NC(=S)NC2=O)c(OC)c1
CACTVS 3.385	COc1ccc(C[C@@]2(O)NC(=S)NC2=O)c(OC)c1
OpenEye OEToolkits 2.0.6	COc1ccc(c(c1)OC)C[C@@]2(C(=O)NC(=S)N2)O
ACDLabs 12.01	c1cc(cc(c1CC2(C(NC(=S)N2)=O)O)OC)OC

Name:

(5S)-5-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-2-sulfanylideneimidazolidin-4-one

ChEMBL:

CHEMBL4061548

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).