BioLiP

PDB

BioLiP

PDB CCD ID:

A1D9T

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O5 S

InChI:

InChI=1S/C9H13NO5S/c1-15-9(12)3-2-8(11)10-7-4-5-16(13,14)6-7/h2-3,7H,4-6H2,1H3,(H,10,11)/b3-2-

InChIKey:

QELSDPDIUZGTDI-IHWYPQMZSA-N

SMILES:

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

Name:

methyl (~{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).