BIRD-PRD_000829: OS1 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_000829
• 状態: 状態: REF ONLY
• 名称: OS1 peptide

BIRD information

• タイプ: オリゴペプチド / 阻害剤
• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• cyclic peptide (CTERMALHNLC) (PDB)

Annotation

• 分子機能: inhibitor of Platelet glycoprotein Ib-alpha (GpIb-alpha) interactions with von Willebrand factor (VWF) / 情報源: DOI:10.1182/blood-2009-05-224170

Family

Inhibitor of glycoprotein Ib alpha

OS1 peptide

Chemical information

組成

組成式: C₅₁H₈₇N₁₇O₁₆S₃ / 化学式量: 1290.536

• 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)C1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CSSC1)C(O)C)CCC(=O)O)CCCNC(=[NH2+])\N)CCSC)C)CC(C)C)Cc2[nH+]cnc2)CC(=O)N)CC(C)C
• CACTVS 3.370: CSCC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCC(O)=O)NC(=O)[CH](NC(=O)[CH](N)CSSC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC1=O)C(O)=O)[CH](C)O
• OpenEye OEToolkits 1.7.6: CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCSC)CCCNC(=[NH2+])N)CCC(=O)O)C(C)O)N)C(=O)O)CC(C)C)CC(=O)N)Cc2c[nH]c[nH+]2)CC(C)C

SMILES CANONICAL

• CACTVS 3.370: CSCC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O)C(O)=O)[C@@H](C)O
• OpenEye OEToolkits 1.7.6: C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)CCCNC(=[NH2+])N)CCC(=O)O)[C@@H](C)O)N)C(=O)O)CC(C)C)CC(=O)N)Cc2c[nH]c[nH+]2)CC(C)C

InChI

• InChI 1.03: InChI=1S/C51H85N17O16S3/c1-23(2)15-32-45(78)65-34(17-27-19-56-22-58-27)47(80)66-35(18-37(53)70)48(81)64-33(16-24(3)4)46(79)67-36(50(83)84)21-87-86-20-28(52)41(74)68-39(26(6)69)49(82)62-30(10-11-38(71)72)44(77)60-29(9-8-13-57-51(54)55)43(76)61-31(12-14-85-7)42(75)59-25(5)40(73)63-32/h19,22-26,28-36,39,69H,8-18,20-21,52H2,1-7H3,(H2,53,70)(H,56,58)(H,59,75)(H,60,77)(H,61,76)(H,62,82)(H,63,73)(H,64,81)(H,65,78)(H,66,80)(H,67,79)(H,68,74)(H,71,72)(H,83,84)(H4,54,55,57)/p+2/t25-,26-,28+,29-,30-,31+,32-,33-,34-,35?,36+,39+/m1/s1

InChIKey

• InChI 1.03: KTMIHJHBAUWNNJ-QEORZFOBSA-P

SYSTEMATIC NAME

• ACDLabs 12.01: 4-({(4R,7R,10R,13R,16R,19R,22S,25R,28R,31R,34R)-34-amino-25-(3-{[amino(iminio)methyl]amino}propyl)-10-(2-amino-2-oxoethyl)-4-carboxy-28-(2-carboxyethyl)-31-[(1R)-1-hydroxyethyl]-19-methyl-7,16-bis(2-methylpropyl)-22-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontan-13-yl}methyl)-1H-imidazol-3-ium
• OpenEye OEToolkits 1.7.6: [azanyl-[3-[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34R)-34-azanyl-10-(2-azanyl-2-oxidanylidene-ethyl)-4-carboxy-28-(3-hydroxy-3-oxopropyl)-13-(1H-imidazol-3-ium-4-ylmethyl)-19-methyl-7,16-bis(2-methylpropyl)-22-(2-methylsulfanylethyl)-31-[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24,27,30,33-decakis(oxidanylidene)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-25-yl]propylamino]methylidene]azanium

PDBエントリ

全1件を表示しています

PDB-3p72:
structure of platelet Glycoprotein 1b alpha with a bound peptide inhibitor