BIRD-PRD_001044: TMC-95A mimic ligand yCP:3a

基本情報

• 登録情報: データベース: 生物学的重要分子辞書 (BIRD) / ID: PRD_001044
• 状態: 状態: REF ONLY
• 名称: TMC-95A mimic ligand yCP:3a

BIRD information

• タイプ: ペプチド様 / 阻害剤
• ダウンロード: Molecular definition / Chemical definition / Family definition

Annotation

• 分子機能: Noncovalent Inhibitors of the Eukaryotic 20S Proteasome / 情報源: PubMed: 23540790

Family

TMC-95A PROTEASOME INHIBITOR

TMC-95A / TMC-95A mimic ligand 2b / TMC-95A mimic ligand 2a / TMC-95A mimic ligand 2c / TMC-95A mimic ligand yCP:4e / TMC-95A mimic ligand yCP:3a / TMC-95A mimic ligand yCP:4a fragment P / TMC-95A mimic ligand yCP:4a fragment Q

Chemical information

組成

組成式: C₆₀H₈₀N₈O₁₁ / 化学式量: 1089.324

• その他: タイプ: peptide-like

履歴

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

詳細

SMILES

• ACDLabs 12.01: O=C(OC(C)(C)C)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc1ccccc1)CC3(O)c2ccccc2NC3=O)C)Cc5ccc(OCc4ccccc4)cc5
• CACTVS 3.370: C[CH](NC(=O)[CH](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[CH](C[C]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5
• OpenEye OEToolkits 1.7.6: CC(C(=O)NC(CC1(c2ccccc2NC1=O)O)C(=O)NCc3ccccc3)NC(=O)C(Cc4ccc(cc4)OCc5ccccc5)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C

SMILES CANONICAL

• CACTVS 3.370: C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5
• OpenEye OEToolkits 1.7.6: C[C@@H](C(=O)N[C@@H](C[C@]1(c2ccccc2NC1=O)O)C(=O)NCc3ccccc3)NC(=O)[C@H](Cc4ccc(cc4)OCc5ccccc5)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C

InChI

• InChI 1.03: InChI=1S/C60H80N8O11/c1-42(54(72)67-50(55(73)64-40-44-22-10-5-11-23-44)39-60(77)47-26-17-18-27-48(47)68-57(60)75)65-56(74)49(38-43-31-33-46(34-32-43)78-41-45-24-12-6-13-25-45)66-53(71)30-16-9-20-36-62-51(69)28-14-7-19-35-61-52(70)29-15-8-21-37-63-58(76)79-59(2,3)4/h5-6,10-13,17-18,22-27,31-34,42,49-50,77H,7-9,14-16,19-21,28-30,35-41H2,1-4H3,(H,61,70)(H,62,69)(H,63,76)(H,64,73)(H,65,74)(H,66,71)(H,67,72)(H,68,75)/t42-,49-,50-,60+/m0/s1

InChIKey

• InChI 1.03: ITNPUMWFZSSQHR-OURKOHGDSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: O-benzyl-N-(2,2-dimethyl-4,11,18,25-tetraoxo-3-oxa-5,12,19-triazapentacosan-25-yl)-L-tyrosyl-L-alanyl-N-benzyl-3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alaninamide
• OpenEye OEToolkits 1.7.6: tert-butyl N-[6-oxidanylidene-6-[[6-oxidanylidene-6-[[6-oxidanylidene-6-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3R)-3-oxidanyl-2-oxidanylidene-1H-indol-3-yl]-1-[(phenylmethyl)amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]hexyl]amino]hexyl]amino]hexyl]carbamate

PDBエントリ

全1件を表示しています

PDB-4jsu:
Yeast 20S proteasome in complex with the dimerized linear mimetic of TMC-95A - yCP:3a