BIRD-PRD_001227: bicyclic peptide UK603 (bicyclic 2)

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_001227
• 状態: 状態: REF ONLY
• 名称: bicyclic peptide UK603 (bicyclic 2)

BIRD information

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

Chemical information

組成

組成式: C₅₉H₁₀₁N₂₄O₁₇S₄ / 化学式量: 1546.844

• 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=C2NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CSSCC1SSCC2NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)C1)C)CC(C)C)CCCNC(=[NH2+])\N)CCCNC(=[NH2+])\N)Cc3[nH+]cnc3)CC(=O)N)CCC(=O)O
• CACTVS 3.385: CC(C)C[CH](NC(=O)[CH]1CSSC[CH]2C[CH](NC(=O)CN)C(=O)N[CH](C)C(=O)N[CH](CC(C)C)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[CH](CSS2)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC(N)=O)C(=O)N[CH](Cc3c[nH]c[nH+]3)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N1)C(N)=O
• OpenEye OEToolkits 1.7.6: CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC2CSSC(CC(C(=O)N1)NC(=O)CN)CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCC(=O)O)CC(=O)N)Cc3c[nH]c[nH+]3)CCCNC(=[NH2+])N)C(=O)NC(CC(C)C)C(=O)N)CCCNC(=[NH2+])N)CC(C)C

SMILES CANONICAL

• CACTVS 3.385: CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H]2C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CSS2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1)C(N)=O
• OpenEye OEToolkits 1.7.6: C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CSS[C@H](C[C@@H](C(=O)N1)NC(=O)CN)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCC(=O)O)CC(=O)N)Cc3c[nH]c[nH+]3)CCCNC(=[NH2+])N)C(=O)N[C@@H](CC(C)C)C(=O)N)CCCNC(=[NH2+])N)CC(C)C

InChI

• InChI 1.03: InChI=1S/C59H98N24O17S4/c1-27(2)14-35(47(62)90)79-57(100)41-24-102-101-23-31-17-38(75-43(85)19-60)53(96)73-29(5)48(91)80-36(15-28(3)4)50(93)71-21-44(86)74-32(8-6-12-68-58(63)64)49(92)70-22-45(87)76-40(25-103-104-31)56(99)78-34(10-11-46(88)89)52(95)82-39(18-42(61)84)55(98)81-37(16-30-20-67-26-72-30)54(97)77-33(51(94)83-41)9-7-13-69-59(65)66/h20,26-29,31-41H,6-19,21-25,60H2,1-5H3,(H2,61,84)(H2,62,90)(H,67,72)(H,70,92)(H,71,93)(H,73,96)(H,74,86)(H,75,85)(H,76,87)(H,77,97)(H,78,99)(H,79,100)(H,80,91)(H,81,98)(H,82,95)(H,83,94)(H,88,89)(H4,63,64,68)(H4,65,66,69)/p+3/t29-,31+,32?,33+,34+,35+,36+,37-,38+,39+,40-,41-/m0/s1

InChIKey

• InChI 1.03: BOQLMYMTJWVCFU-XLUNFBDOSA-Q

SYSTEMATIC NAME

• ACDLabs 12.01: N~2~-{[(1S,7R,13R,16S,19R,21R,26R,29R,32S,35R,38R)-7,29-bis(3-{[amino(iminio)methyl]amino}propyl)-35-(2-amino-2-oxoethyl)-38-(2-carboxyethyl)-19-(glycylamino)-32-(1H-imidazol-3-ium-4-ylmethyl)-16-methyl-13-(2-methylpropyl)-3,6,9,12,15,18,28,31,34,37,40-undecaoxo-23,24,42,43-tetrathia-2,5,8,11,14,17,27,30,33,36,39-undecaazabicyclo[19.19.3]tritetracont-26-yl]carbonyl}-L-leucinamide
• OpenEye OEToolkits 1.7.6: [[3-[(1R,6R,9S,12S,15S,18S,21R,27S,33S,36S,39S)-9-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-39-(2-azanylethanoylamino)-6-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-15-(2-azanyl-2-oxidanylidene-ethyl)-18-(3-hydroxy-3-oxopropyl)-12-(1H-imidazol-3-ium-4-ylmethyl)-36-methyl-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38-undecakis(oxidanylidene)-3,4,41,42-tetrathia-7,10,13,16,19,22,25,28,31,34,37-undecazabicyclo[19.19.3]tritetracontan-27-yl]propylamino]-azanyl-methylidene]azanium

PDBエントリ

全1件を表示しています

PDB-4os5:
Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK603 (bicyclic 2)