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- ChemComp-9QN: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9QN
NameName: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

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Chemical information

Composition
Formula: C21H23Cl2N3O4S / Number of atoms: 54 / Formula weight: 484.396 / Formal charge: 0
Others

5obk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9QN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OBK
History
Create componentJun 28, 2017
Initial releaseApr 4, 2018
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC[CH]1CN(Cc2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4
OpenEye OEToolkits 2.0.6c1ccnc(c1)CN2CC(C3CCCC(C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4
OpenEye OEToolkits 2.0.6c1ccnc(c1)CN2C[C@@H]([C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)CO

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InChI

InChI 1.03InChI=1S/C21H23Cl2N3O4S/c22-15-8-16(23)10-18(9-15)31(29,30)26-19-5-3-6-20(26)21(28)25(11-14(19)13-27)12-17-4-1-2-7-24-17/h1-2,4,7-10,14,19-20,27H,3,5-6,11-13H2/t14-,19-,20+/m1/s1

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InChIKey

InChI 1.03SLQCBVGDPHQIBY-XMCHAPAWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

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PDB entries

Showing all 4 items

PDB-5obk:
The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

PDB-8baj:
Structure of the FK1 domain of the FKBP51 G64S variant in complex with (1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

PDB-8bjd:
Full length structure of LpMIP with bound inhibitor JK095

PDB-8bk5:
A structure of the truncated LpMIP with bound inhibitor JK095.

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