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- ChemComp-UQI: (1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: UQI
NameName: (1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

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Chemical information

Composition
Formula: C22H24Cl2N4O2S / Number of atoms: 55 / Formula weight: 479.423 / Formal charge: 0
Others

8chj

Type: non-polymer / PDB classification: HETAIN / Three letter code: UQI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CHJ
History
Create componentFeb 9, 2023
Modify aromatic flagFeb 13, 2023
Initial releaseSep 6, 2023
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 3.385Clc1cc(Cl)cc(c1)[S](=N)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)Cc4ccccn4
OpenEye OEToolkits 2.0.7C=CC1CN(C(=O)C2CCCC1N2S(=N)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4

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SMILES CANONICAL

CACTVS 3.385Clc1cc(Cl)cc(c1)[S@](=N)(=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4
OpenEye OEToolkits 2.0.7C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2[S@@](=N)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4

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InChI

InChI 1.06InChI=1S/C22H24Cl2N4O2S/c1-2-15-13-27(14-18-6-3-4-9-26-18)22(29)21-8-5-7-20(15)28(21)31(25,30)19-11-16(23)10-17(24)12-19/h2-4,6,9-12,15,20-21,25H,1,5,7-8,13-14H2/t15-,20+,21-,31+/m0/s1

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InChIKey

InChI 1.06CQIWVXGAJXNGRQ-LXYCOFEWSA-N

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PDB entries

Showing all 1 items

PDB-8chj:
Human FKBP12 in complex with (1S,5S,6R)-10-((R)-(3,5-dichlorophenyl)sulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one

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