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- ChemComp-BO5: (9E)-19-CHLORANYL-13-METHYL-16,18-BIS(OXIDANYL)-13-AZABICYCLO[13.... -

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Basic information

EntryDatabase: PDB chemical components / ID: BO5
NameName: (9E)-19-chloranyl-13-methyl-16,18-bis(oxidanyl)-13-azabicyclo[13.4.0]nonadeca-1(15),9,16,18-tetraene-3,14-dione

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Chemical information

Composition
Formula: C19H24ClNO4 / Number of atoms: 49 / Formula weight: 365.851 / Formal charge: 0
Others

4ce2

Type: non-polymer / PDB classification: HETAIN / Three letter code: BO5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CE2
History
Create componentNov 8, 2013
Initial releaseJan 29, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Nikkaji / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C2c1c(O)cc(O)c(Cl)c1CC(=O)CCCCCC=CCCN2C
CACTVS 3.385CN1CCC=CCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
OpenEye OEToolkits 1.9.2CN1CCC=CCCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O

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SMILES CANONICAL

CACTVS 3.385CN1CC/C=C/CCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
OpenEye OEToolkits 1.9.2CN1CC/C=C/CCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O

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InChI

InChI 1.03InChI=1S/C19H24ClNO4/c1-21-10-8-6-4-2-3-5-7-9-13(22)11-14-17(19(21)25)15(23)12-16(24)18(14)20/h4,6,12,23-24H,2-3,5,7-11H2,1H3/b6-4+

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InChIKey

InChI 1.03WWDYZJACOLMKDH-GQCTYLIASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5E)-14-chloro-15,17-dihydroxy-2-methyl-2,3,4,7,8,9,10,11-octahydro-1H-2-benzazacyclopentadecine-1,12(13H)-dione
OpenEye OEToolkits 1.9.2(9E)-19-chloranyl-13-methyl-16,18-bis(oxidanyl)-13-azabicyclo[13.4.0]nonadeca-1(15),9,16,18-tetraene-3,14-dione

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PDB entries

Showing all 1 items

PDB-4ce2:
Hsp90 N-terminal domain bound to macrolactam analogues of radicicol.

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