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- ChemComp-TNC: 4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A,5-TETRAHYDRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: TNC
NameName: 4-dimethylamino-1,10,11,12-tetrahydroxy-3-oxo-3,4,4A,5-tetrahydro-naphthacene-2-carboxylic acid amide
Synonyms: DEHYDRATED SANCYCLINE

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Chemical information

Composition
Formula: C21H20N2O6 / Number of atoms: 49 / Formula weight: 396.393 / Formal charge: 0
Others

1n5q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TNC / Ideal coordinates details: not provided / Model coordinates PDB-ID: 1N5Q
History
Create componentJan 3, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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=C(N)C4=C(O)C3=C(O)c2c(O)c1c(O)cccc1cc2CC3C(N(C)C)C4=O
CACTVS 3.341CN(C)[CH]1[CH]2Cc3cc4cccc(O)c4c(O)c3C(=C2C(=C(C(N)=O)C1=O)O)O
OpenEye OEToolkits 1.5.0CN(C)C1C2Cc3cc4cccc(c4c(c3C(=C2C(=C(C1=O)C(=O)N)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341CN(C)[C@H]1[C@@H]2Cc3cc4cccc(O)c4c(O)c3C(=C2C(=C(C(N)=O)C1=O)O)O
OpenEye OEToolkits 1.5.0CN(C)[C@H]1[C@@H]2Cc3cc4cccc(c4c(c3C(=C2C(=C(C1=O)C(=O)N)O)O)O)O

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InChI

InChI 1.03InChI=1S/C21H20N2O6/c1-23(2)16-10-7-9-6-8-4-3-5-11(24)12(8)17(25)13(9)18(26)14(10)19(27)15(20(16)28)21(22)29/h3-6,10,16,24-27H,7H2,1-2H3,(H2,22,29)/t10-,16+/m1/s1

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InChIKey

InChI 1.03CSMTWDGQMUIMDU-HWPZZCPQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S,4aR)-4-(dimethylamino)-1,10,11,12-tetrahydroxy-3-oxo-3,4,4a,5-tetrahydrotetracene-2-carboxamide
OpenEye OEToolkits 1.5.0(4S,4aR)-4-dimethylamino-1,10,11,12-tetrahydroxy-3-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1n5q:
Crystal structure of a Monooxygenase from the gene ActVA-Orf6 of Streptomyces coelicolor in complex with dehydrated Sancycline

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