BIRD-PRD_000482: YM-254890

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_000482
• 状態: 状態: REF ONLY
• 名称: YM-254890

BIRD information

• タイプ: Cyclic depsipeptide / 阻害剤
• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• YM254890 (MeSH)

Annotation

• 分子機能: specifically inhibits the GDP/GTP exchange reaction of alpha subunit of Gq protein (Galphaq) by inhibiting the GDP release from Galphaq / 情報源: PubMed: 20639466

由来

• Chromobacterium sp. QS3666, NADB: 560109

External info

• [MeSH_Unique_ID] MeSH: C475455
• PubMedCentral

Family

YM-254890

YM-254890

Related structures

• cyclo((beta-(N-propionyl-beta-hydroxyleucyloxy)-leucyl)-N,O-dimethylthreonyl-(N-acetyl-beta-hydroxyleucyl-C,O)-(3-phenyllactato-O,O')-(N-methyl-dehydroalanyl)-alanyl-(N-methylalanyl)), FR900359, seqres C7 LEU*!-THR*,LEU*,UND,ALA*-ALA-ALA*-, A2 LEU*,LEU*! / CCDC: GIHKOX10 / Reference

Chemical information

組成

組成式: C₄₆H₆₉N₇O₁₅ / 化学式量: 960.078

• 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)OC(C(C)C)C1C(=O)N(C)C(C(=O)OC(C(C(=O)OC(C(=O)N(\C(=C)C(=O)NC(C(=O)N(C)C(C(=O)N1)C)C)C)Cc2ccccc2)NC(=O)C)C)C(OC)C)C(O)C(C)C)C
• CACTVS 3.370: CO[CH](C)[CH]1N(C)C(=O)[CH](NC(=O)[CH](C)N(C)C(=O)[CH](C)NC(=O)C(=C)N(C)C(=O)[CH](Cc2ccccc2)OC(=O)[CH](NC(C)=O)[CH](C)OC1=O)[CH](OC(=O)[CH](NC(C)=O)[CH](O)C(C)C)C(C)C
• OpenEye OEToolkits 1.7.6: CC1C(C(=O)OC(C(=O)N(C(=C)C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)OC)C)C(C(C)C)OC(=O)C(C(C(C)C)O)NC(=O)C)C)C)C)C)Cc2ccccc2)NC(=O)C

SMILES CANONICAL

• CACTVS 3.370: CO[C@H](C)[C@@H]1N(C)C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)C(=C)N(C)C(=O)[C@@H](Cc2ccccc2)OC(=O)[C@@H](NC(C)=O)[C@@H](C)OC1=O)[C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C
• OpenEye OEToolkits 1.7.6: C[C@@H]1[C@@H](C(=O)O[C@@H](C(=O)N(C(=C)C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)[C@@H](C)OC)C)[C@@H](C(C)C)OC(=O)[C@H]([C@@H](C(C)C)O)NC(=O)C)C)C)C)C)Cc2ccccc2)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C46H69N7O15/c1-22(2)37(56)34(49-30(11)55)45(63)68-38(23(3)4)35-43(61)53(14)36(28(9)65-15)46(64)66-27(8)33(48-29(10)54)44(62)67-32(21-31-19-17-16-18-20-31)42(60)52(13)25(6)39(57)47-24(5)41(59)51(12)26(7)40(58)50-35/h16-20,22-24,26-28,32-38,56H,6,21H2,1-5,7-15H3,(H,47,57)(H,48,54)(H,49,55)(H,50,58)/t24?,26?,27?,28-,32?,33?,34?,35?,36?,37?,38?/m1/s1

InChIKey

• InChI 1.03: QVYLWCAYZGFGNF-CXXLQVDGSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1S)-1-{(3R,6S,9R,12R,18R,21R,22R)-21-(acetylamino)-18-benzyl-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl}-2-methylpropyl (2R,3R)-2-(acetylamino)-3-hydroxy-4-methylpentanoate (non-preferred name)
• OpenEye OEToolkits 1.7.6: [(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptakis(oxidanylidene)-18-(phenylmethyl)-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methyl-propyl] (2S,3R)-2-acetamido-4-methyl-3-oxidanyl-pentanoate

PDBエントリ

全1件を表示しています

PDB-3ah8:
Structure of heterotrimeric G protein Galpha-q beta gamma in complex with an inhibitor YM-254890