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- ChemComp-NOM: 7-HYDROXY-5-METHYL-3,3A,5,11B-TETRAHYDRO-1,4-DIOXA-CYCLOPENTA[A]A... -

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Basic information

EntryDatabase: PDB chemical components / ID: NOM
NameName: 7-hydroxy-5-methyl-3,3A,5,11B-tetrahydro-1,4-dioxa-cyclopenta[A]anthracene-2,6,11-trione
Synonyms: NANAOMYCIN D

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Chemical information

Composition
Formula: C16H12O6 / Number of atoms: 34 / Formula weight: 300.263 / Formal charge: 0
Others

1n5v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NOM / Model coordinates PDB-ID: 1N5V
History
Create componentDec 10, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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=C1C3=C(C(=O)c2c1cccc2O)C(OC4CC(=O)OC34)C
CACTVS 3.341C[CH]1O[CH]2CC(=O)O[CH]2C3=C1C(=O)c4c(O)cccc4C3=O
OpenEye OEToolkits 1.5.0CC1C2=C(C3C(O1)CC(=O)O3)C(=O)c4cccc(c4C2=O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1O[C@H]2CC(=O)O[C@@H]2C3=C1C(=O)c4c(O)cccc4C3=O
OpenEye OEToolkits 1.5.0C[C@H]1C2=C(C3[C@@H](O1)CC(=O)O3)C(=O)c4cccc(c4C2=O)O

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InChI

InChI 1.03InChI=1S/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3/t6-,9-,16-/m0/s1

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InChIKey

InChI 1.03XUWPJKDMEZSVTP-UOSCCXBLSA-N

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PDB entries

Showing all 1 items

PDB-1n5v:
Crystal structure of a Monooxygenase from the gene ActVA-Orf6 of Streptomyces coelicolor in complex with the ligand Nanaomycin D

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