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- ChemComp-861: 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 861
NameName: 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate

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Chemical information

Composition
Formula: C25H33NO7S / Number of atoms: 67 / Formula weight: 491.597 / Formal charge: 0
Others

4g50

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 861 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G50
History
Create componentJul 19, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=S(=O)(N2C(C(=O)OCCCc1cc(OC)c(OC)c(OC)c1)CCCC2)Cc3ccccc3
CACTVS 3.370COc1cc(CCCOC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)CCCOC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.370COc1cc(CCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3

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InChI

InChI 1.03InChI=1S/C25H33NO7S/c1-30-22-16-20(17-23(31-2)24(22)32-3)12-9-15-33-25(27)21-13-7-8-14-26(21)34(28,29)18-19-10-5-4-6-11-19/h4-6,10-11,16-17,21H,7-9,12-15,18H2,1-3H3/t21-/m0/s1

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InChIKey

InChI 1.03WUVVOAPMLQTLBJ-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
OpenEye OEToolkits 1.7.63-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate

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PDB entries

Showing all 2 items

PDB-4g50:
Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase with surface mutation D44G from Burkholderia pseudomallei complexed with CJ168

PDB-4ggq:
Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with CJ40

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