BIRD-PRD_000927: bicyclic peptide UK18-D-Aba inhibitor of uPA

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_000927
• 状態: 状態: REF ONLY
• 名称: bicyclic peptide UK18-D-Aba inhibitor of uPA

BIRD information

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

由来

• Synthetic construct (人工物), :

Chemical information

組成

組成式: C₇₉H₁₂₆N₂₇O₂₄S₃ / 化学式量: 1934.207

• その他: タイプ: peptide-like

履歴

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

詳細

SMILES

• CACTVS 3.370: CC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]2CSCc3cc(CSC[CH](NC(=O)[CH](C)NC(=O)[CH](CO)NC1=O)C(=O)NCC(N)=O)cc(CSC[CH](NC(=O)[CH](C)N)C(=O)N[CH](CO)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc4ccc(O)cc4)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(=O)N2)c3
• OpenEye OEToolkits 1.7.6: CCC1C(=O)NC(C(=O)NC(C(=O)NC(CSCc2cc3cc(c2)CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSC3)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(=O)O)C(C)C)CCC(=O)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CO)NC(=O)C(C)N)C(=O)NCC(=O)N)C)CO

SMILES CANONICAL

• CACTVS 3.370: CC[C@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O)C(=O)NCC(N)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N2)c3
• OpenEye OEToolkits 1.7.6: CC[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCc2cc3cc(c2)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSC3)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(=O)O)C(C)C)CCC(=O)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CO)NC(=O)[C@H](C)N)C(=O)NCC(=O)N)C)CO

InChI

• InChI 1.03: InChI=1S/C79H123N27O24S3/c1-6-45-66(120)101-52(29-107)72(126)93-39(5)63(117)104-54(65(119)91-27-57(81)110)34-131-31-41-22-42-24-43(23-41)33-133-36-56(74(128)96-46(10-7-19-88-77(82)83)64(118)92-28-58(111)94-47(67(121)95-45)11-8-20-89-78(84)85)105-71(125)51(26-60(114)115)100-76(130)61(37(2)3)106-69(123)49(17-18-59(112)113)98-70(124)50(25-40-13-15-44(109)16-14-40)99-68(122)48(12-9-21-90-79(86)87)97-73(127)53(30-108)102-75(129)55(35-132-32-42)103-62(116)38(4)80/h13-16,22-24,37-39,45-56,61,107-109H,6-12,17-21,25-36,80H2,1-5H3,(H2,81,110)(H,91,119)(H,92,118)(H,93,126)(H,94,111)(H,95,121)(H,96,128)(H,97,127)(H,98,124)(H,99,122)(H,100,130)(H,101,120)(H,102,129)(H,103,116)(H,104,117)(H,105,125)(H,106,123)(H,112,113)(H,114,115)(H4,82,83,88)(H4,84,85,89)(H4,86,87,90)/p+3

InChIKey

• InChI 1.03: AQJQKEFEGAQFNX-UHFFFAOYSA-Q

PDBエントリ

全2件を表示しています

PDB-4jk6:
Human urokinase-type Plasminogen Activator (uPA) in complex with a bicyclic peptide inhibitor (UK18-D-Aba)

PDB-4jk6:
Human urokinase-type Plasminogen Activator (uPA) in complex with a bicyclic peptide inhibitor (UK18-D-Aba)