BIRD-PRD_001145: BIVALIRUDIN N-terminus fragment

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_001145
• 状態: 状態: REF ONLY
• 名称: BIVALIRUDIN N-terminus fragment

BIRD information

• タイプ: ペプチド様 / トロンビン阻害剤
• ダウンロード: Molecular definition / Chemical definition

Chemical information

組成

組成式: C₇₈H₁₁₀N₁₈O₃₀ / 化学式量: 1779.811

• 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(NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccc(O)cc1)CCC(=O)O)CCC(=O)O)CCC2)C(C)CC)CCC(=O)O)CCC(=O)O)Cc3ccccc3)CC(=O)O)CC(=O)N)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C4NCCC4
• CACTVS 3.385: CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(O)=O)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C2CCCN2)C(=O)N3CCC[CH]3C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc4ccc(O)cc4)C(=O)N[CH](CC(C)C)C(O)=O
• OpenEye OEToolkits 1.7.6: CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C4CCCN4

SMILES CANONICAL

• CACTVS 3.385: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C2CCCN2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](CC(C)C)C(O)=O
• OpenEye OEToolkits 1.7.6: CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CCCN4

InChI

• InChI 1.03: InChI=1S/C78H110N18O30/c1-5-40(4)66(77(124)96-28-10-14-54(96)76(123)91-47(21-25-63(108)109)70(117)88-46(20-24-62(106)107)71(118)92-50(31-42-15-17-43(97)18-16-42)74(121)94-53(78(125)126)29-39(2)3)95-72(119)48(22-26-64(110)111)89-69(116)45(19-23-61(104)105)90-73(120)49(30-41-11-7-6-8-12-41)93-75(122)52(33-65(112)113)87-60(103)38-85-68(115)51(32-55(79)98)86-59(102)37-83-57(100)35-81-56(99)34-82-58(101)36-84-67(114)44-13-9-27-80-44/h6-8,11-12,15-18,39-40,44-54,66,80,97H,5,9-10,13-14,19-38H2,1-4H3,(H2,79,98)(H,81,99)(H,82,101)(H,83,100)(H,84,114)(H,85,115)(H,86,102)(H,87,103)(H,88,117)(H,89,116)(H,90,120)(H,91,123)(H,92,118)(H,93,122)(H,94,121)(H,95,119)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,125,126)/t40-,44?,45-,46-,47-,48-,49-,50-,51?,52-,53+,54-,66-/m0/s1

InChIKey

• InChI 1.03: LYTDVRHYNNOJDJ-ARVQSLLTSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: prolylglycylglycylglycylglycylasparaginylglycyl-L-alpha-aspartyl-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-L-alpha-glutamyl-L-alpha-glutamyl-L-tyrosyl-D-leucine
• OpenEye OEToolkits 1.7.6: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-4-azanyl-4-oxidanylidene-2-[2-[2-[2-[2-[[(2S)-pyrrolidin-2-yl]carbonylamino]ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]butanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoic acid

PDBエントリ

全3件を表示しています

PDB-2hgt:
STRUCTURE OF THE HIRUGEN AND HIRULOG 1 COMPLEXES OF ALPHA-THROMBIN

PDB-3vxe:
Human alpha-thrombin-Bivalirudin complex at PD5.0

PDB-3vxf:
X/N Joint refinement of Human alpha-thrombin-Bivalirudin complex PD5