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- ChemComp-4DM: (4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4DM
NameName: (4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide

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Chemical information

Composition
Formula: C20H17NO7 / Number of atoms: 45 / Formula weight: 383.351 / Formal charge: 0
Others

3fk7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4DM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FK7
History
Create componentJan 6, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem_TPharma / 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=C(N)C3=C(O)CC4Cc2c(c1cccc(O)c1c(O)c2C(=O)C4(O)C3=O)C
CACTVS 3.341Cc1c2C[CH]3CC(=C(C(N)=O)C(=O)[C]3(O)C(=O)c2c(O)c4c(O)cccc14)O
OpenEye OEToolkits 1.5.0Cc1c2cccc(c2c(c3c1CC4CC(=C(C(=O)C4(C3=O)O)C(=O)N)O)O)O

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SMILES CANONICAL

CACTVS 3.341Cc1c2C[C@H]3CC(=C(C(N)=O)C(=O)[C@@]3(O)C(=O)c2c(O)c4c(O)cccc14)O
OpenEye OEToolkits 1.5.0Cc1c2cccc(c2c(c3c1C[C@H]4CC(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)O)O

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InChI

InChI 1.03InChI=1S/C20H17NO7/c1-7-9-3-2-4-11(22)13(9)16(24)14-10(7)5-8-6-12(23)15(19(21)27)18(26)20(8,28)17(14)25/h2-4,8,22-24,28H,5-6H2,1H3,(H2,21,27)/t8-,20-/m0/s1

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InChIKey

InChI 1.03UEDQTQIXNDMDID-FHZGZLOMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide
OpenEye OEToolkits 1.5.0(4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3fk7:
Crystal structure of TetR triple mutant (H64K, S135L, S138I) in complex with 4-ddma-atc

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