BioLiP

PDB

BioLiP

PDB CCD ID:

Y7Y

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O5 S

InChI:

InChI=1S/C13H20N2O5S/c1-19-10(16)6-4-3-5-9-11-8(7-21-9)15(12(17)14-11)13(18)20-2/h8-9,11H,3-7H2,1-2H3,(H,14,17)/t8-,9-,11-/m0/s1

InChIKey:

BNKOHWLXGAGMAQ-QXEWZRGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COC(=O)CCCCC1C2C(CS1)N(C(=O)N2)C(=O)OC
OpenEye OEToolkits 1.7.6	COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)N(C(=O)N2)C(=O)OC
CACTVS 3.385	COC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)OC
ACDLabs 12.01	O=C(OC)CCCCC1SCC2N(C(=O)OC)C(=O)NC12
CACTVS 3.385	COC(=O)CCCC[CH]1SC[CH]2[CH]1NC(=O)N2C(=O)OC

Name:

methyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-1-carboxylate

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).