BioLiP

PDB

BioLiP

PDB CCD ID:

NVZ

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 O4 S

InChI:

InChI=1S/C12H18N2O4S/c1-7(15)14-8-6-19-9(11(8)13-12(14)18)4-2-3-5-10(16)17/h8-9,11H,2-6H2,1H3,(H,13,18)(H,16,17)/t8-,9-,11-/m0/s1

InChIKey:

LXKFOEIWWHPOIN-QXEWZRGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CC(=O)N1[C@H]2CS[C@H]([C@H]2NC1=O)CCCCC(=O)O
OpenEye OEToolkits 1.7.2	CC(=O)N1C2CSC(C2NC1=O)CCCCC(=O)O
CACTVS 3.370	CC(=O)N1[C@H]2CS[C@@H](CCCCC(O)=O)[C@H]2NC1=O
CACTVS 3.370	CC(=O)N1[CH]2CS[CH](CCCCC(O)=O)[CH]2NC1=O
ACDLabs 12.01	O=C(O)CCCCC1SCC2N(C(=O)C)C(=O)NC12

Name:

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

ZINC:

ZINC000095920950

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).