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- ChemComp-M1S: (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXAC... -

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Basic information

EntryDatabase: PDB chemical components / ID: M1S
NameName: (5E)-14-chloro-15,17-dihydroxy-4,7,8,9,10,11-hexahydro-2-benzoxacyclopentadecine-1,12(3H,13H)-dione

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Chemical information

Composition
Formula: C18H21ClO5 / Number of atoms: 45 / Formula weight: 352.809 / Formal charge: 0
Others

2iwx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M1S / Model coordinates PDB-ID: 2IWX
History
Create componentJul 5, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C1OCCC=CCCCCCC(=O)Cc2c1c(O)cc(O)c2Cl
CACTVS 3.341Oc1cc(O)c2C(=O)OCCC=CCCCCCC(=O)Cc2c1Cl
OpenEye OEToolkits 1.5.0c1c(c2c(c(c1O)Cl)CC(=O)CCCCCC=CCCOC2=O)O

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SMILES CANONICAL

CACTVS 3.341Oc1cc(O)c2C(=O)OCC/C=C/CCCCCC(=O)Cc2c1Cl
OpenEye OEToolkits 1.5.0c1c(c2c(c(c1O)Cl)CC(=O)CCCCC\C=C\CCOC2=O)O

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InChI

InChI 1.03InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2/b5-3+

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InChIKey

InChI 1.03VZTAZMSAAIUZJV-HWKANZROSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5E)-14-chloro-15,17-dihydroxy-4,7,8,9,10,11-hexahydro-2-benzoxacyclopentadecine-1,12(3H,13H)-dione
OpenEye OEToolkits 1.5.0(6E)-16-chloro-17,19-dihydroxy-3-oxabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraene-2,13-dione

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PDB entries

Showing all 1 items

PDB-2iwx:
Analogues of radicicol bound to the ATP-binding site of Hsp90.

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