BioLiP

PDB

BioLiP

PDB CCD ID:

T1O

Number of entries in BioLiP:

Chemical formula:

C13 H21 N3 O3 S

InChI:

InChI=1S/C13H21N3O3S/c1-8(17)6-14-11(18)5-3-2-4-10-12-9(7-20-10)15-13(19)16-12/h9-10,12H,2-7H2,1H3,(H,14,18)(H2,15,16,19)/t9-,10+,12-/m0/s1

InChIKey:

NVGARBFYWDPYAF-UMNHJUIQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)CNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
CACTVS 3.385	CC(=O)CNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12
OpenEye OEToolkits 2.0.6	CC(=O)CNC(=O)CCCCC1C2C(CS1)NC(=O)N2
OpenEye OEToolkits 2.0.6	CC(=O)CNC(=O)CCCC[C@@H]1[C@@H]2[C@H](CS1)NC(=O)N2
ACDLabs 12.01	O=C2NC1C(SCC1N2)CCCCC(=O)NCC(=O)C

Name:

5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide

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).