BioLiP

PDB

BioLiP

PDB CCD ID:

A6F

Number of entries in BioLiP:

Chemical formula:

C21 H32 N2 O5 S

InChI:

InChI=1S/C21H32N2O5S/c1-27-21(24)23-14-6-9-19(22-29(2,25)26)20(23)15-28-18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,17-20,22H,6,9-15H2,1-2H3/t17-,18+,19-,20-/m0/s1

InChIKey:

UXZAJSZFFARTEI-YRPNKDGESA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)N1CCC[CH](N[S](C)(=O)=O)[CH]1CO[CH]2CC[CH](CC2)c3ccccc3
ACDLabs 12.01	COC(=O)N1CCCC(NS(C)(=O)=O)C1COC1CCC(CC1)c1ccccc1
OpenEye OEToolkits 2.0.7	COC(=O)N1CCC[C@@H]([C@@H]1COC2CCC(CC2)c3ccccc3)NS(=O)(=O)C
OpenEye OEToolkits 2.0.7	COC(=O)N1CCCC(C1COC2CCC(CC2)c3ccccc3)NS(=O)(=O)C
CACTVS 3.385	COC(=O)N1CCC[C@H](N[S](C)(=O)=O)[C@@H]1CO[C@@H]2CC[C@@H](CC2)c3ccccc3

Name:

methyl (2R,3S)-3-[(methanesulfonyl)amino]-2-({[(1s,4S)-4-phenylcyclohexyl]oxy}methyl)piperidine-1-carboxylate

ChEMBL:

CHEMBL4650341

DrugBank:

DB16962

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).