BioLiP

PDB

BioLiP

PDB CCD ID:

W8A

Number of entries in BioLiP:

Chemical formula:

C8 H12 N2 O4 S

InChI:

InChI=1S/C8H12N2O4S/c1-5(15-4-6(11)12)7(13)10-3-2-9-8(10)14/h5H,2-4H2,1H3,(H,9,14)(H,11,12)/t5-/m0/s1

InChIKey:

VUVWCZPJVQECKW-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](SCC(O)=O)C(=O)N1CCNC1=O
CACTVS 3.385	C[CH](SCC(O)=O)C(=O)N1CCNC1=O
OpenEye OEToolkits 2.0.7	CC(C(=O)N1CCNC1=O)SCC(=O)O
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)N1CCNC1=O)SCC(=O)O
ACDLabs 12.01	CC(C(N1CCNC1=O)=O)SCC(=O)O

Name:

{[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid

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).