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- ChemComp-L4V: 13-Chloro-14,16-dihydroxy-2-methyl-2,3,4,5,9,10-hexahydrobenz[c][... -

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Basic information

EntryDatabase: PDB chemical components / ID: L4V
NameName: 13-Chloro-14,16-dihydroxy-2-methyl-2,3,4,5,9,10-hexahydrobenz[c][1]azacyclotetradecine-1,11(8H,12H)-dione

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Chemical information

Composition
Formula: C18H22ClNO4 / Number of atoms: 46 / Formula weight: 351.825 / Formal charge: 0
Others

4ce3

Type: non-polymer / PDB classification: HETAIN / Three letter code: L4V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CE3
History
Create componentNov 8, 2013
Initial releaseJan 29, 2014
Other modificationApr 30, 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)CCCC=CCCCN2C
CACTVS 3.385CN1CCCC=CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
OpenEye OEToolkits 1.7.6CN1CCCC=CCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O

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SMILES CANONICAL

CACTVS 3.385CN1CCC\C=C/CCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
OpenEye OEToolkits 1.7.6CN1CCC/C=C\CCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O

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InChI

InChI 1.03InChI=1S/C18H22ClNO4/c1-20-9-7-5-3-2-4-6-8-12(21)10-13-16(18(20)24)14(22)11-15(23)17(13)19/h2-3,11,22-23H,4-10H2,1H3/b3-2-

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InChIKey

InChI 1.03XARNDFBZFLICCU-IHWYPQMZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6Z)-13-chloro-14,16-dihydroxy-2-methyl-3,4,5,8,9,10-hexahydro-2-benzazacyclotetradecine-1,11(2H,12H)-dione
OpenEye OEToolkits 1.7.6(7Z)-18-chloranyl-12-methyl-15,17-bis(oxidanyl)-12-azabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-3,13-dione

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PDB entries

Showing all 1 items

PDB-4ce3:
Hsp90 N-terminal domain bound to macrolactam analogues of radicicol.

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