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- ChemComp-DMM: 3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: DMM
NameName: 3'-desamino-3'-(2-methoxy-4-morpholinyl)-doxorubicin

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Chemical information

Composition
Formula: C32H37NO13 / Number of atoms: 83 / Formula weight: 643.635 / Formal charge: 0
Others

2des

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: DMM / Model coordinates PDB-ID: 2DES
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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=C2c1c(O)c6c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)CO)CC6OC5OC(C)C(O)C(N4CCOC(OC)C4)C5
CACTVS 3.341CO[CH]1CN(CCO1)[CH]2C[CH](O[CH](C)[CH]2O)O[CH]3C[C](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO
OpenEye OEToolkits 1.5.0CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N6CCOC(C6)OC)O

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SMILES CANONICAL

CACTVS 3.341CO[C@@H]1CN(CCO1)[C@H]2C[C@@H](O[C@@H](C)[C@H]2O)O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)[N@]6CCO[C@@H](C6)OC)O

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InChI

InChI 1.03InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1

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InChIKey

InChI 1.03CTMCWCONSULRHO-UHQPFXKFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2S)-2-methoxymorpholin-4-yl]-alpha-L-lyxo-hexopyranoside
OpenEye OEToolkits 1.5.0(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanoyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-[(2S,4S)-2-methoxymorpholin-4-yl]-6-methyl-oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

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PDB entries

Showing all 4 items

PDB-215d:
CRYSTAL STRUCTURE OF FOUR MORPHOLINO-DOXORUBICIN ANTICANCER DRUGS COMPLEXED WITH D(CGTACG) AND D(CGATCG): IMPLICATIONS IN DRUG-DNA CROSSLINK

PDB-234d:
CRYSTAL STRUCTURE OF FOUR MORPHOLINO-DOXORUBICIN ANTICANCER DRUGS COMPLEXED WITH D(CGTACG) AND D(CGATCG): IMPLICATIONS IN DRUG-DNA CROSSLINK

PDB-235d:
CRYSTAL STRUCTURE OF FOUR MORPHOLINO-DOXORUBICIN ANTICANCER DRUGS COMPLEXED WITH D(CGTACG) AND D(CGATCG): IMPLICATIONS IN DRUG-DNA CROSSLINK

PDB-2des:
INTERACTIONS BETWEEN MORPHOLINYL ANTHRACYCLINES AND DNA: THE CRYSTAL STRUCTURE OF A MORPHOLINO DOXORUBICIN BOUND TO D(CGTACG)

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