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BioLiP

PDB CCD ID: A6F
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.385COC(=O)N1CCC[CH](N[S](C)(=O)=O)[CH]1CO[CH]2CC[CH](CC2)c3ccccc3
ACDLabs 12.01COC(=O)N1CCCC(NS(C)(=O)=O)C1COC1CCC(CC1)c1ccccc1
OpenEye OEToolkits 2.0.7COC(=O)N1CCC[C@@H]([C@@H]1COC2CCC(CC2)c3ccccc3)NS(=O)(=O)C
OpenEye OEToolkits 2.0.7COC(=O)N1CCCC(C1COC2CCC(CC2)c3ccccc3)NS(=O)(=O)C
CACTVS 3.385COC(=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, Peter L 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).

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