ChemComp-SR6: dolastatin-10

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: SR6
• 名称: 名称: dolastatin-10; 別称: N,N-dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide; 日化辞名称: ドラスタチン10

Chemical information

組成

組成式: C₄₂H₆₈N₆O₆S / 原子数: 123 / 化学式量: 785.091 / 形式電荷: 0

その他

7tr3

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: SR6 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 7TR3

履歴

作成	2022年7月7日
公開	2022年7月20日

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

詳細

SMILES

• ACDLabs 12.01: O=C(NC(Cc1ccccc1)c1nccs1)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• CACTVS 3.385: CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)c3sccn3)OC)N(C)C(=O)[CH](NC(=O)[CH](C(C)C)N(C)C)C(C)C
• OpenEye OEToolkits 2.0.7: CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)c3nccs3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C

SMILES CANONICAL

• CACTVS 3.385: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3sccn3)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• OpenEye OEToolkits 2.0.7: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3nccs3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C

InChI

• InChI 1.06: InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1

InChIKey

• InChI 1.06: OFDNQWIFNXBECV-VFSYNPLYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N,N-dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
• OpenEye OEToolkits 2.0.7: (2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N}-[(3~{R},4~{S},5~{S})-3-methoxy-1-[(2~{S})-2-[(1~{R},2~{R})-1-methoxy-2-methyl-3-oxidanylidene-3-[[(1~{S})-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-~{N},3-dimethyl-butanamide

PDBエントリ

全1件を表示しています

PDB-7tr3:
CaKip3[2-482] - AMP-PNP in complex with a dolastatin-10-stabilized tubulin ring