ChemComp-NCG: [(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)-10-(2-METH...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: NCG
• 名称: 名称: [(R)-4-((1,3-dioxolane-2-oxy)-4-(S)-yl)-4-hydroxy]-(R)-10-(2-methylamino-5-methyl-2,6-dideoxygalactopyranosyl-oxy)-(R)-11-(2-hydroxy-5-methyl-7-methoxy-1-naphthoyl-oxy)-(R)-12-S-glutathionyl-4,10,11,12-tetrahydroindacene; 別称: NCSI-GLU; NEOCARZINOSTATIN-GLUTATHIONE CHROMOPHORE

Chemical information

組成

組成式: C₄₅H₅₂N₄O₁₈S / 原子数: 120 / 化学式量: 968.975 / 形式電荷: 0

• その他: タイプ: NON-POLYMER / PDB分類: HETAD / 3文字コード: NCG / 理論座標の詳細: OpenEye/OEToolkits V1.4.2

履歴

作成	2002年9月26日
記述子を修正	2011年6月4日
Modify synonyms	2020年5月27日

• 外部リンク: UniChem / PubChem / ZINC / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC7c3cc1c(C=CC1(O)C2OC(=O)OC2)cc3C(OC4OC(C(O)C(O)C4NC)C)C7OC(=O)c6c5cc(OC)cc(c5ccc6O)C
• CACTVS 3.341: CN[CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)[CH](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)c5cc6c(C=C[C]6(O)[CH]7COC(=O)O7)cc25
• OpenEye OEToolkits 1.5.0: Cc1cc(cc2c1ccc(c2C(=O)OC3C(c4cc5c(cc4C3SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(C=C5)(C6COC(=O)O6)O)OC7C(C(C(C(O7)C)O)O)NC)O)OC

SMILES CANONICAL

• CACTVS 3.341: CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)c5cc6c(C=C[C@]6(O)[C@H]7COC(=O)O7)cc25
• OpenEye OEToolkits 1.5.0: Cc1cc(cc2c1ccc(c2C(=O)O[C@H]3[C@@H](c4cc5c(cc4[C@@H]3SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)[C@](C=C5)([C@H]6COC(=O)O6)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)NC)O)OC

InChI

• InChI 1.03: InChI=1S/C45H52N4O18S/c1-18-11-21(62-4)13-23-22(18)5-7-29(50)33(23)42(59)66-38-37(67-43-34(47-3)36(55)35(54)19(2)64-43)24-12-20-9-10-45(61,30-16-63-44(60)65-30)26(20)14-25(24)39(38)68-17-28(40(56)48-15-32(52)53)49-31(51)8-6-27(46)41(57)58/h5,7,9-14,19,27-28,30,34-39,43,47,50,54-55,61H,6,8,15-17,46H2,1-4H3,(H,48,56)(H,49,51)(H,52,53)(H,57,58)/t19-,27-,28+,30-,34-,35+,36-,37-,38+,39+,43-,45-/m1/s1

InChIKey

• InChI 1.03: HZICOJKOTQKXNL-RKDHACFISA-N

SYSTEMATIC NAME

• ACDLabs 10.04: D-gamma-glutamyl-S-{(1S,2S,3R,7R)-3-{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-7-hydroxy-2-{[(2-hydroxy-7-methoxy-5-methylnaphthalen-1-yl)carbonyl]oxy}-7-[(4R)-2-oxo-1,3-dioxolan-4-yl]-1,2,3,7-tetrahydro-s-indacen-1-yl}-L-cysteinylglycine
• OpenEye OEToolkits 1.5.0: (2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(1S,2S,3R,7R)-3-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-methylamino-oxan-2-yl]oxy-7-hydroxy-2-(2-hydroxy-7-methoxy-5-methyl-naphthalen-1-yl)carbonyloxy-7-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3-dihydro-1H-s-indacen-1-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

PDBエントリ

全1件を表示しています

PDB-1mp7:
A Third Complex of Post-Activated Neocarzinostatin Chromophore with DNA. Bulge DNA Binding from the Minor Groove