ChemComp-ZIY: plitidepsin

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: ZIY
• 名称: 名称: plitidepsin

Chemical information

組成

組成式: C₅₇H₈₇N₇O₁₅ / 原子数: 166 / 化学式量: 1110.339 / 形式電荷: 0

その他

8g5z

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: ZIY / 理論座標の詳細: Corina / モデル座標のPDB-ID: 8G5Z

履歴

作成	2023年3月13日
公開	2023年4月19日

• 外部リンク: UniChem / ChemSpider / ChEBI / ChEMBL / DrugBank / PubChem / SureChEMBL / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: CC(=O)C(=O)N1CCCC1C(=O)N(C)C(CC(C)C)C(=O)NC1C(=O)NC(C(O)CC(=O)OC(C(C)C)C(=O)C(C)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)N(C)C(Cc2ccc(OC)cc2)C(=O)OC1C)C(C)CC
• CACTVS 3.385: CC[CH](C)[CH]1NC(=O)[CH](NC(=O)[CH](CC(C)C)N(C)C(=O)[CH]2CCCN2C(=O)C(C)=O)[CH](C)OC(=O)[CH](Cc3ccc(OC)cc3)N(C)C(=O)[CH]4CCCN4C(=O)[CH](CC(C)C)NC(=O)[CH](C)C(=O)[CH](OC(=O)C[CH]1O)C(C)C
• OpenEye OEToolkits 2.0.7: CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(=O)C)C)Cc4ccc(cc4)OC)C)CC(C)C)C)C(C)C)O

SMILES CANONICAL

• CACTVS 3.385: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc3ccc(OC)cc3)N(C)C(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C
• OpenEye OEToolkits 2.0.7: CC[C@H](C)[C@@H]1C(CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)C(=O)C)C)Cc4ccc(cc4)OC)C)CC(C)C)C)C(C)C)O

InChI

• InChI 1.06: InChI=1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1

InChIKey

• InChI 1.06: UUSZLLQJYRSZIS-LXNNNBEUSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1-(2-oxopropanoyl)-L-prolyl-N-[(3S,6R,7S,10R,11S,15S,17S,20S,22S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)docosahydro-15H-pyrrolo[2,1-f][1,15,4,7,10,20]dioxatetraazacyclotricosin-7-yl]-N~2~-methyl-D-leucinamide
• OpenEye OEToolkits 2.0.7: (2~{S})-~{N}-[(2~{R})-1-[[(3~{S},6~{S},8~{S},13~{R},16~{S},17~{R},20~{S},23~{S})-13-[(2~{S})-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-12-oxidanyl-2,5,7,10,15,19,22-heptakis(oxidanylidene)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-~{N}-methyl-1-(2-oxidanylidenepropanoyl)pyrrolidine-2-carboxamide

PDBエントリ

全2件を表示しています

PDB-8g5z:
mRNA decoding in human is kinetically and structurally distinct from bacteria (GA state)

PDB-8g60:
mRNA decoding in human is kinetically and structurally distinct from bacteria (CR state)