BioLiP

PDB

BioLiP

PDB CCD ID:

A1B3L

Number of entries in BioLiP:

Chemical formula:

C12 H20 N2 O2 S2

InChI:

InChI=1S/C12H20N2O2S2/c13-12(16)9-2-1-3-14(7-9)11(15)6-10-8-17-4-5-18-10/h9-10H,1-8H2,(H2,13,16)/t9-,10+/m0/s1

InChIKey:

KOQMCRODGRBJEU-VHSXEESVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)C[CH]2CSCCS2
OpenEye OEToolkits 3.1.0.0	C1CC(CN(C1)C(=O)CC2CSCCS2)C(=O)N
OpenEye OEToolkits 3.1.0.0	C1C[C@@H](CN(C1)C(=O)C[C@@H]2CSCCS2)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)C[C@@H]2CSCCS2
ACDLabs 14.52	O=C(CC1CSCCS1)N1CCCC(C1)C(N)=O

Name:

(3S)-1-{[(2R)-1,4-dithian-2-yl]acetyl}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).