BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5O

Number of entries in BioLiP:

Chemical formula:

C14 H24 N2 O3 S

InChI:

InChI=1S/C14H24N2O3S/c1-20-12-7-3-2-6-11(12)19-14(18)16-8-4-5-10(9-16)13(15)17/h10-12H,2-9H2,1H3,(H2,15,17)/t10-,11+,12-/m0/s1

InChIKey:

ZIWATAJUDIIRFB-TUAOUCFPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSC1CCCCC1OC(=O)N2CCCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0	CS[C@@H]1CCCC[C@H]1OC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	CS[C@@H]1CCCC[C@H]1OC(=O)N2CCC[C@@H](C2)C(N)=O
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)OC1CCCCC1SC
CACTVS 3.385	CS[CH]1CCCC[CH]1OC(=O)N2CCC[CH](C2)C(N)=O

Name:

(1R,2S)-2-(methylsulfanyl)cyclohexyl (3S)-3-carbamoylpiperidine-1-carboxylate

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).