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- ChemComp-0AN: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{E... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0AN
NameName: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{E})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

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Chemical information

Composition
Formula: C28H26Cl3N3O3S / Number of atoms: 64 / Formula weight: 590.948 / Formal charge: 0
Others

8ppz

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0AN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PPZ
History
Create componentJul 10, 2023
Initial releaseAug 9, 2023
External linksUniChem / ChemSpider / PubChem / 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=Cc4ccccc4Cl)Cc5ccccn5
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C=CC2CN(C(=O)C3CCCC2N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)Cc5ccccn5)Cl

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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]3/C=C/c4ccccc4Cl)Cc5ccccn5
OpenEye OEToolkits 2.0.7c1ccc(c(c1)/C=C/[C@H]2CN(C(=O)[C@@H]3CCC[C@H]2N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)Cc5ccccn5)Cl

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InChI

InChI 1.06InChI=1S/C28H26Cl3N3O3S/c29-21-14-22(30)16-24(15-21)38(36,37)34-26-9-5-10-27(34)28(35)33(18-23-7-3-4-13-32-23)17-20(26)12-11-19-6-1-2-8-25(19)31/h1-4,6-8,11-16,20,26-27H,5,9-10,17-18H2/b12-11+/t20-,26+,27-/m0/s1

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InChIKey

InChI 1.06LZVLUVFCVSNKDX-MGLWIZITSA-N

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PDB entries

Showing all 1 items

PDB-8ppz:
Co-crystal structure of FKBP12, compound 7 and the FRB fragment of mTOR

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