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- ChemComp-RRZ: 2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-et... -

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Basic information

EntryDatabase: PDB chemical components / ID: RRZ
NameName: 2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid
Synonyms: ((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid

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Chemical information

Composition
Formula: C18H20Cl2N2O5S / Number of atoms: 48 / Formula weight: 447.333 / Formal charge: 0
Others

7apt

Type: non-polymer / PDB classification: HETAIN / Three letter code: RRZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7APT
History
Create componentOct 20, 2020
Initial releaseNov 10, 2021
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(=O)CN1C[CH](C=C)[CH]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O
OpenEye OEToolkits 2.0.7C=CC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CN1C[C@H](C=C)[C@H]2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O
OpenEye OEToolkits 2.0.7C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)CC(=O)O

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InChI

InChI 1.03InChI=1S/C18H20Cl2N2O5S/c1-2-11-9-21(10-17(23)24)18(25)16-5-3-4-15(11)22(16)28(26,27)14-7-12(19)6-13(20)8-14/h2,6-8,11,15-16H,1,3-5,9-10H2,(H,23,24)/t11-,15+,16-/m0/s1

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InChIKey

InChI 1.03CWGQECKQFWBWHJ-XZJROXQQSA-N

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PDB entries

Showing all 1 items

PDB-7apt:
The Fk1 domain of FKBP51 in complex with ((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid

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