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

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: DMM
• 名称: 名称: 3'-desamino-3'-(2-methoxy-4-morpholinyl)-doxorubicin; 日化辞名称: FCE-23762

Chemical information

組成

組成式: C₃₂H₃₇NO₁₃ / 原子数: 83 / 化学式量: 643.635 / 形式電荷: 0

その他

2des

タイプ: NON-POLYMER / PDB分類: HETAD / 3文字コード: DMM / モデル座標のPDB-ID: 2DES

履歴

作成	1999年7月8日
記述子を修正	2011年6月4日

• 外部リンク: UniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / Metabolights / 日化辞 / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=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 3.341: CO[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 1.5.0: CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N6CCOC(C6)OC)O

SMILES CANONICAL

• CACTVS 3.341: CO[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 1.5.0: C[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

InChI

• InChI 1.03: InChI=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

InChIKey

• InChI 1.03: CTMCWCONSULRHO-UHQPFXKFSA-N

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

PDBエントリ

全4件を表示しています

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)