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- ChemComp-0OS: {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0OS
NameName: {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid

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Chemical information

Composition
Formula: C31H33Cl2NO9S / Number of atoms: 77 / Formula weight: 666.566 / Formal charge: 0
Others

4drq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0OS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DRQ
History
Create componentApr 4, 2012
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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)(c1cc(Cl)cc(Cl)c1)N4C(C(=O)OC(c2cccc(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4
CACTVS 3.370COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC(O)=O)c4)cc1OC
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3S(=O)(=O)c4cc(cc(c4)Cl)Cl

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SMILES CANONICAL

CACTVS 3.370COc1ccc(CC[C@H](OC(=O)[C@@H]2CCCCN2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC(O)=O)c4)cc1OC
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)CC[C@@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3S(=O)(=O)c4cc(cc(c4)Cl)Cl

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InChI

InChI 1.03InChI=1S/C31H33Cl2NO9S/c1-40-28-12-10-20(14-29(28)41-2)9-11-27(21-6-5-7-24(15-21)42-19-30(35)36)43-31(37)26-8-3-4-13-34(26)44(38,39)25-17-22(32)16-23(33)18-25/h5-7,10,12,14-18,26-27H,3-4,8-9,11,13,19H2,1-2H3,(H,35,36)/t26-,27-/m0/s1

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InChIKey

InChI 1.03AOMAGJKZRYWVSR-SVBPBHIXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
OpenEye OEToolkits 1.7.62-[3-[(1S)-1-[(2S)-1-[3,5-bis(chloranyl)phenyl]sulfonylpiperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4drq:
Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5-dichlorophenylsulfonyl)piperidine-2-carbonyloxy)-3-(3,4-dimethoxy -phenyl)propyl)phenoxy)acetic acid

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