BIRD-PRD_000215: DIHYDROMICROCYSTIN-LA

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_000215
• 状態: 状態: REF ONLY
• 名称: DIHYDROMICROCYSTIN-LA

BIRD information

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

別称

• DIHYDROMICROCYSTIN-LA (PubChem)

Annotation

• 分子機能: inhibitor of Serine/threonine protein phosphatase PP1, EC: 3.1.3.16EC: inhibitor of Serine/threonine protein phosphatase PP1, EC: 3.1.3.16 / 情報源: PubMed: 16343532

由来

• Microcystis aeruginosa (バクテリア), Norine: NOR00106
• Microcystis viridis (バクテリア), Norine: NOR00106

External info

• ChemSpider: 7822433
• PubChem: 9543479

Family

MICROCYSTIN

Microcystin LR / motuporin / NODULARIN-R / DIHYDROMICROCYSTIN-LA / Microcystin-LR (MCLR) bound form

Chemical information

組成

組成式: C₄₆H₆₉N₇O₁₂ / 化学式量: 912.08

• 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)C2NC(=O)C(C)C(\C=C\C(=C/C(C)C(OC)Cc1ccccc1)C)NC(=O)C(NC(=O)C(C)C(C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CC2)C)C)C)CC(C)C)C
• CACTVS 3.370: CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[CH]2NC(=O)[CH](C)NC(=O)[CH](C)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](C)N(C)C(=O)CC[CH](NC(=O)[CH]2C)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.7.6: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CCC(NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)C)C=CC(=CC(C)C(Cc2ccccc2)OC)C

SMILES CANONICAL

• CACTVS 3.370: CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.7.6: C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)C)/C=C/C(=C/[C@H](C)[C@H](Cc2ccccc2)OC)/C

InChI

• InChI 1.03: InChI=1S/C46H69N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-31,33-36,38H,19-21,23H2,1-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)

InChIKey

• InChI 1.03: HERUSXLCCVMLBB-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2R,5S,8R,11S,12S,15R,18S,19R,22R)-18-[(1E,3E,5R,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
• OpenEye OEToolkits 1.7.6: (2S,5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptakis(oxidanylidene)-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

PDBエントリ

全1件を表示しています

PDB-2bdx:
X-ray Crystal Structure of dihydromicrocystin-LA bound to Protein Phosphatase-1