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- ChemComp-3JQ: (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3JQ
NameName: (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

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Chemical information

Composition
Formula: C26H32Cl2N2O8S / Number of atoms: 71 / Formula weight: 603.512 / Formal charge: 0
Others

4w9o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3JQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W9O
History
Create componentAug 28, 2014
Modify descriptorSep 5, 2014
Initial releaseDec 3, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(C2CCC3)C(O)CO)CCOc4ccc(OC)c(OC)c4
CACTVS 3.385COc1ccc(OCCN2C[CH]([CH](O)CO)[CH]3CCC[CH](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C2=O)cc1OC
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)OCCN2CC(C3CCCC(C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)C(CO)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(OCCN2C[C@H]([C@@H](O)CO)[C@H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C2=O)cc1OC
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)OCCN2C[C@@H]([C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)[C@H](CO)O

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InChI

InChI 1.03InChI=1S/C26H32Cl2N2O8S/c1-36-24-7-6-18(13-25(24)37-2)38-9-8-29-14-20(23(32)15-31)21-4-3-5-22(26(29)33)30(21)39(34,35)19-11-16(27)10-17(28)12-19/h6-7,10-13,20-23,31-32H,3-5,8-9,14-15H2,1-2H3/t20-,21+,22-,23-/m0/s1

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InChIKey

InChI 1.03JKYLGBPUGDRSCP-BJESRGMDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
OpenEye OEToolkits 1.9.2(1R,2S,6S)-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-[(1R)-1,2-bis(oxidanyl)ethyl]-4-[2-(3,4-dimethoxyphenoxy)ethyl]-4,10-diazabicyclo[4.3.1]decan-5-one

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PDB entries

Showing all 1 items

PDB-4w9o:
The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

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