BioLiP

PDB

BioLiP

PDB CCD ID:

VHH

Number of entries in BioLiP:

Chemical formula:

C12 H20 N2 O3 S

InChI:

InChI=1S/C12H20N2O3S/c1-13-8-7-18-9(5-3-4-6-10(15)16)11(8)14(2)12(13)17/h8-9,11H,3-7H2,1-2H3,(H,15,16)/t8-,9-,11-/m0/s1

InChIKey:

PECDAVNFXWSGFV-QXEWZRGKSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN1[CH]2CS[CH](CCCCC(O)=O)[CH]2N(C)C1=O
CACTVS 3.370	CN1[C@H]2CS[C@@H](CCCCC(O)=O)[C@H]2N(C)C1=O
OpenEye OEToolkits 1.7.2	CN1[C@H]2CS[C@H]([C@H]2N(C1=O)C)CCCCC(=O)O
ACDLabs 12.01	O=C(O)CCCCC1SCC2N(C(=O)N(C12)C)C
OpenEye OEToolkits 1.7.2	CN1C2CSC(C2N(C1=O)C)CCCCC(=O)O

Name:

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

ZINC:

ZINC000095921434

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).