BioLiP

PDB

BioLiP

PDB CCD ID:

BN7

Number of entries in BioLiP:

Chemical formula:

C14 H24 N2 O3 S

InChI:

InChI=1S/C14H24N2O3S/c1-9(2)7-19-12(17)6-4-3-5-11-13-10(8-20-11)15-14(18)16-13/h9-11,13H,3-8H2,1-2H3,(H2,15,16,18)/t10-,11-,13-/m0/s1

InChIKey:

TYWDFVAUHFABAM-GVXVVHGQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)COC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
ACDLabs 12.01	O=C(OCC(C)C)CCCCC2C1NC(=O)NC1CS2
CACTVS 3.385	CC(C)COC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
OpenEye OEToolkits 2.0.6	CC(C)COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
OpenEye OEToolkits 2.0.6	CC(C)COC(=O)CCCCC1C2C(CS1)NC(=O)N2

Name:

2-methylpropyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate

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).