BioLiP

PDB

BioLiP

PDB CCD ID:

A1ECA

Number of entries in BioLiP:

Chemical formula:

C14 H23 N O5 S

InChI:

InChI=1S/C14H23NO5S/c1-14(2,3)10-15(11-7-8-21(18,19)9-11)12(16)5-6-13(17)20-4/h5-6,11H,7-10H2,1-4H3/b6-5-/t11-/m0/s1

InChIKey:

DKASLCTZAJFOAZ-GZTOBOFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)CN([C@H]1CCS(=O)(=O)C1)C(=O)C=CC(=O)OC
OpenEye OEToolkits 2.0.7	CC(C)(C)CN(C1CCS(=O)(=O)C1)C(=O)C=CC(=O)OC
CACTVS 3.385	COC(=O)C=CC(=O)N(CC(C)(C)C)[CH]1CC[S](=O)(=O)C1
CACTVS 3.385	COC(=O)\C=C/C(=O)N(CC(C)(C)C)[C@H]1CC[S](=O)(=O)C1

Name:

methyl 4-[[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]-(2,2-dimethylpropyl)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).