BIRD-PRD_000874: PawS Derived Peptide 4 (PDP-4)

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_000874
• 状態: 状態: REF ONLY
• 名称: PawS Derived Peptide 4 (PDP-4)

BIRD information

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

Chemical information

組成

組成式: C₅₉H₈₂N₁₈O₁₅S₂ / 化学式量: 1347.524

• 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(O)CC1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC1=O)CO)CSSC2)Cc3ccccc3)C)Cc4ccccc4)Cc5ccccc5)CCCNC(=[NH2+])\N)CCCNC(=[NH2+])\N
• CACTVS 3.370: C[CH]1NC(=O)CNC(=O)[CH](Cc2ccccc2)NC(=O)[CH]3CSSC[CH](NC(=O)[CH](Cc4ccccc4)NC1=O)C(=O)N[CH](Cc5ccccc5)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CC(O)=O)C(=O)NCC(=O)N[CH](CO)C(=O)N3
• OpenEye OEToolkits 1.7.6: CC1C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NCC(=O)N1)Cc3ccccc3)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)Cc4ccccc4)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(=O)O)CO)Cc5ccccc5

SMILES CANONICAL

• CACTVS 3.370: C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N3
• OpenEye OEToolkits 1.7.6: C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)Cc3ccccc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)Cc4ccccc4)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(=O)O)CO)Cc5ccccc5

InChI

• InChI 1.03: InChI=1S/C59H80N18O15S2/c1-32-48(83)72-39(24-34-15-7-3-8-16-34)54(89)76-43-30-93-94-31-44(56(91)73-38(23-33-13-5-2-6-14-33)49(84)66-27-45(79)68-32)77-55(90)42(29-78)69-46(80)28-67-50(85)41(26-47(81)82)75-52(87)37(20-12-22-65-59(62)63)70-51(86)36(19-11-21-64-58(60)61)71-53(88)40(74-57(43)92)25-35-17-9-4-10-18-35/h2-10,13-18,32,36-44,78H,11-12,19-31H2,1H3,(H,66,84)(H,67,85)(H,68,79)(H,69,80)(H,70,86)(H,71,88)(H,72,83)(H,73,91)(H,74,92)(H,75,87)(H,76,89)(H,77,90)(H,81,82)(H4,60,61,64)(H4,62,63,65)/p+2/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

InChIKey

• InChI 1.03: NSMJGKZLXVJUIQ-YFUSJSQUSA-P

SYSTEMATIC NAME

• ACDLabs 12.01: {[(1R,4S,10S,13S,16S,19S,22R,25S,28S,34S)-19,25,34-tribenzyl-10-(carboxymethyl)-4-(hydroxymethyl)-28-methyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,14,17,20,23,26,29,32,35-dodecaazabicyclo[20.14.4]tetracontane-13,16-diyl]bis(propane-3,1-diylimino)}bis(aminomethaniminium)
• OpenEye OEToolkits 1.7.6: [[3-[(1R,4S,7S,10S,13S,19S,22R,25S,31S,34S)-7-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-19-(hydroxymethyl)-13-(2-hydroxy-2-oxoethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecakis(oxidanylidene)-4,25,34-tris(phenylmethyl)-38,39-dithia-3,6,9,12,15,18,21,24,27,30,33,36-dodecazabicyclo[20.14.4]tetracontan-10-yl]propylamino]-azanyl-methylidene]azanium

PDBエントリ

全1件を表示しています

PDB-2lws:
NMR solution structure of PawS Derived Peptide 4 (PDP-4)