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

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Basic information

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

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Chemical information

Composition
Formula: C22H23Cl2N3O3S / Number of atoms: 54 / Formula weight: 480.407 / Formal charge: 0
Others

8chl

Type: non-polymer / PDB classification: HETAIN / Three letter code: USV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CHL
History
Create componentFeb 11, 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](=O)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)Cc4ccccn4
OpenEye OEToolkits 2.0.7C=CC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4

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SMILES CANONICAL

CACTVS 3.385Clc1cc(Cl)cc(c1)[S](=O)(=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]1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4

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InChI

InChI 1.06InChI=1S/C22H23Cl2N3O3S/c1-2-15-13-26(14-18-6-3-4-9-25-18)22(28)21-8-5-7-20(15)27(21)31(29,30)19-11-16(23)10-17(24)12-19/h2-4,6,9-12,15,20-21H,1,5,7-8,13-14H2/t15-,20+,21-/m0/s1

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InChIKey

InChI 1.06KKMVHLSJYZVTJM-RVHYNSKXSA-N

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PDB entries

Showing all 1 items

PDB-8chl:
Human FKBP12 in complex with (1S,5S,6R)-9-((3,5-dichlorophenyl)sulfonyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,9-diazabicyclo[4.2.1]nonan-2-one

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