BIRD-PRD_001049: TMC-95A mimic ligand yCP:4a fragment Q

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_001049
• 状態: 状態: REF ONLY
• 名称: TMC-95A mimic ligand yCP:4a fragment Q

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: C₅₅H₇₂N₈O₉ / 化学式量: 989.208

• 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(NCCCCCC(=O)NCCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc1ccccc1)CC3(O)c2ccccc2NC3=O)C)Cc5ccc(OCc4ccccc4)cc5)CCCCCN
• CACTVS 3.370: C[CH](NC(=O)[CH](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN)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)CCCCCN

SMILES CANONICAL

• CACTVS 3.370: C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN)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)CCCCCN

InChI

• InChI 1.03: InChI=1S/C55H72N8O9/c1-39(51(67)62-47(52(68)59-37-41-19-7-2-8-20-41)36-55(71)44-23-14-15-24-45(44)63-54(55)70)60-53(69)46(35-40-28-30-43(31-29-40)72-38-42-21-9-3-10-22-42)61-50(66)27-13-6-18-34-58-49(65)26-12-5-17-33-57-48(64)25-11-4-16-32-56/h2-3,7-10,14-15,19-24,28-31,39,46-47,71H,4-6,11-13,16-18,25-27,32-38,56H2,1H3,(H,57,64)(H,58,65)(H,59,68)(H,60,69)(H,61,66)(H,62,67)(H,63,70)/t39-,46-,47-,55+/m0/s1

InChIKey

• InChI 1.03: PCCGIJVSTOFKMU-ULSXXBPQSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[6-({6-[(6-aminohexanoyl)amino]hexanoyl}amino)hexanoyl]-O-benzyl-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: 6-azanyl-N-[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]hexanamide

PDBエントリ

全1件を表示しています

PDB-4jt0:
Yeast 20S proteasome in complex with the dimerized linear mimetic of TMC-95A - yCP:4a