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- ChemComp-RR5: (2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfo... -

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Basic information

EntryDatabase: PDB chemical components / ID: RR5
NameName: (2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid
Synonyms: (2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid

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Chemical information

Composition
Formula: C19H24Cl2N2O5S / Number of atoms: 53 / Formula weight: 463.375 / Formal charge: 0
Others

7aps

Type: non-polymer / PDB classification: HETAIN / Three letter code: RR5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7APS
History
Create componentOct 20, 2020
Initial releaseNov 3, 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 3.385CC[CH]1CN([CH](C)C(O)=O)C(=O)[CH]2CCC[CH]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
OpenEye OEToolkits 2.0.7CCC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)C(C)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C19H24Cl2N2O5S/c1-3-12-10-22(11(2)19(25)26)18(24)17-6-4-5-16(12)23(17)29(27,28)15-8-13(20)7-14(21)9-15/h7-9,11-12,16-17H,3-6,10H2,1-2H3,(H,25,26)/t11-,12-,16+,17-/m0/s1

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InChIKey

InChI 1.03NNQRIRRUEIVSQY-NQERCMRGSA-N

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PDB entries

Showing all 1 items

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

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