BIRD-PRD_001186: Myosin-A, stapled peptide

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_001186
• 状態: 状態: REF ONLY
• 名称: Myosin-A, stapled peptide

BIRD information

• タイプ: オリゴペプチド / 阻害剤

詳細

• SYNTHESISED PEPTIDE MIMIC OF PLASMODIUM FALCIPARUM MYOSIN A TAIL

• ダウンロード: Molecular definition / Chemical definition

由来

• Plasmodium falciparum (マラリア病原虫), UniProtKB: Q8IDR3

Chemical information

組成

組成式: C₉₇H₁₇₅N₃₁O₂₃S / 化学式量: 2175.686

• 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 3.385: CC[CH](C)[CH](NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](C)NC(=O)[CH](CCC(N)=O)NC(=O)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]2CCCC=CCCC[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](CCCC[NH3+])NC(C)=O)C(=O)N3CCC[CH]3C(=O)N[CH](CO)C(=O)N[CH](CC(C)C)C(=O)N2)C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCSC)C(=O)N[CH](C(C)C)C(O)=O
• OpenEye OEToolkits 1.7.6: CCC(C)C(C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(Cc1c[nH]c[nH+]1)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C2CCCC=CCCCC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N2)CC(C)C)CO)NC(=O)C(CC(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C

SMILES CANONICAL

• CACTVS 3.385: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CCC\C=C/CCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N2)C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(O)=O
• OpenEye OEToolkits 1.7.6: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]2CCC/C=C\CCC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(C)C)CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)C

InChI

• InChI 1.03: InChI=1S/C97H169N31O23S/c1-12-55(8)77(93(148)118-63(33-25-42-108-96(103)104)84(139)114-61(30-20-23-40-99)82(137)113-62(31-21-24-41-100)83(138)117-66(38-45-152-11)86(141)126-76(54(6)7)95(150)151)127-89(144)69(47-58-49-107-51-110-58)121-78(133)56(9)111-79(134)65(36-37-73(101)131)119-92(147)75(53(4)5)125-85(140)64(34-26-43-109-97(105)106)115-81(136)60-28-17-15-13-14-16-18-32-67(120-88(143)70(48-74(102)132)123-80(135)59(112-57(10)130)29-19-22-39-98)94(149)128-44-27-35-72(128)91(146)124-71(50-129)90(145)122-68(46-52(2)3)87(142)116-60/h13-14,49,51-56,59-72,75-77,129H,12,15-48,50,98-100H2,1-11H3,(H2,101,131)(H2,102,132)(H,107,110)(H,111,134)(H,112,130)(H,113,137)(H,114,139)(H,115,136)(H,116,142)(H,117,138)(H,118,148)(H,119,147)(H,120,143)(H,121,133)(H,122,145)(H,123,135)(H,124,146)(H,125,140)(H,126,141)(H,127,144)(H,150,151)(H4,103,104,108)(H4,105,106,109)/p+6/t55-,56?,59-,60+,61?,62+,63+,64+,65+,66+,67+,68+,69+,70-,71+,72+,75+,76-,77+/m1/s1

InChIKey

• InChI 1.03: ZDHFJHGAWBMSFZ-HIRAZDMGSA-T

SYSTEMATIC NAME

• OpenEye OEToolkits 1.7.6: [(5S)-5-acetamido-6-[[(2S)-1-[[(3S,7Z,12S,15S,18S,21S)-12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-[[azaniumylidene(azanyl)methyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-imidazol-3-ium-4-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-azanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-[[azaniumylidene(azanyl)methyl]amino]-1-oxidanylidene-pentan-2-yl]carbamoyl]-18-(hydroxymethyl)-15-(2-methylpropyl)-2,14,17,20-tetrakis(oxidanylidene)-1,13,16,19-tetrazabicyclo[19.3.0]tetracos-7-en-3-yl]amino]-4-azanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-6-oxidanylidene-hexyl]azanium #

PDBエントリ

全1件を表示しています

PDB-4mzj:
Crystal Structure of MTIP from Plasmodium falciparum in complex with pGly[801,805], a stapled myoA tail peptide