BioLiP

PDB

BioLiP

PDB CCD ID:

A1D9U

Number of entries in BioLiP:

Chemical formula:

C12 H19 N O5 S

InChI:

InChI=1S/C12H19NO5S/c1-9(2)7-18-12(15)4-3-11(14)13-10-5-6-19(16,17)8-10/h3-4,9-10H,5-8H2,1-2H3,(H,13,14)/b4-3-

InChIKey:

FCRDTNJXBJITIJ-ARJAWSKDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)COC(=O)C=CC(=O)NC1CCS(=O)(=O)C1
CACTVS 3.385	CC(C)COC(=O)C=CC(=O)N[CH]1CC[S](=O)(=O)C1
CACTVS 3.385	CC(C)COC(=O)\C=C\C(=O)N[C@@H]1CC[S](=O)(=O)C1
OpenEye OEToolkits 2.0.7	CC(C)COC(=O)/C=C/C(=O)N[C@@H]1CCS(=O)(=O)C1

Name:

2-methylpropyl (~{E})-4-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate

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).