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- ChemComp-7FK: 15-Chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydrobe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7FK
NameName: 15-Chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydrobenz[c][1]azacyclohexadecine-1,13(2H,14H)-dione

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Chemical information

Composition
Formula: C20H26ClNO4 / Number of atoms: 52 / Formula weight: 379.878 / Formal charge: 0
Others

4ce1

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7FK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CE1
History
Create componentNov 8, 2013
Initial releaseJan 29, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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)CCCCCCC=CCCN2C
CACTVS 3.385CN1CCC=CCCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
OpenEye OEToolkits 1.9.2CN1CCC=CCCCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C20H26ClNO4/c1-22-11-9-7-5-3-2-4-6-8-10-14(23)12-15-18(20(22)26)16(24)13-17(25)19(15)21/h5,7,13,24-25H,2-4,6,8-12H2,1H3/b7-5+

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InChIKey

InChI 1.03UIQMIQCVIZUPCD-FNORWQNLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5E)-15-chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydro-2-benzazacyclohexadecine-1,13(2H,14H)-dione
OpenEye OEToolkits 1.9.2(10E)-20-chloranyl-14-methyl-17,19-bis(oxidanyl)-14-azabicyclo[14.4.0]icosa-1(16),10,17,19-tetraene-3,15-dione

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PDB entries

Showing all 1 items

PDB-4ce1:
Hsp90 N-terminal domain bound to macrolactam analogues of radicicol.

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