BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4A

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O2 S2

InChI:

InChI=1S/C14H18N2O2S2/c15-13(17)9-2-1-5-16(8-9)14(18)12-10-3-6-19-11(10)4-7-20-12/h3,6,9,12H,1-2,4-5,7-8H2,(H2,15,17)/t9-,12-/m0/s1

InChIKey:

JGVWWHNRUSJGFG-CABZTGNLSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)C1SCCc2sccc12
OpenEye OEToolkits 3.1.0.0	c1csc2c1C(SCC2)C(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2SCCc3sccc23
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)[CH]2SCCc3sccc23
OpenEye OEToolkits 3.1.0.0	c1csc2c1[C@H](SCC2)C(=O)N3CCC[C@@H](C3)C(=O)N

Name:

(3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]piperidine-3-carboxamide

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).