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- ChemComp-NP4: (5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOT... -

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Basic information

EntryDatabase: PDB chemical components / ID: NP4
NameName: (5Z)-12-chloro-13,15-dihydroxy-4,7,8,9-tetrahydro-2-benzoxacyclotridecine-1,10(3H,11H)-dione

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Chemical information

Composition
Formula: C16H17ClO5 / Number of atoms: 39 / Formula weight: 324.756 / Formal charge: 0
Others

2iws

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NP4 / Model coordinates PDB-ID: 2IWS
History
Create componentJul 4, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / NMRShiftDB / 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=CCCCC(=O)Cc2c1c(O)cc(O)c2Cl
CACTVS 3.341Oc1cc(O)c2C(=O)OCCC=CCCCC(=O)Cc2c1Cl
OpenEye OEToolkits 1.5.0c1c(c2c(c(c1O)Cl)CC(=O)CCCC=CCCOC2=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1-

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InChIKey

InChI 1.03AQKZYZQONWDDLS-IWQZZHSRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5Z)-12-chloro-13,15-dihydroxy-4,7,8,9-tetrahydro-2-benzoxacyclotridecine-1,10(3H,11H)-dione
OpenEye OEToolkits 1.5.0(6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(17),6,13,15-tetraene-2,11-dione

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PDB entries

Showing all 1 items

PDB-2iws:
Radicicol analogues bound to the ATP site of HSP90

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