BIRD-PRD_000833: 5-methyltetrahydrofolate pentaglutamate

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_000833
• 状態: 状態: REF ONLY
• 名称: 5-methyltetrahydrofolate pentaglutamate

BIRD information

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

Chemical information

組成

組成式: C₄₀H₅₃N₁₁O₁₈ / 化学式量: 975.912

• 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)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N)C)CCC(=O)O
• CACTVS 3.370: CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N
• OpenEye OEToolkits 1.7.6: CN1C(CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O

SMILES CANONICAL

• CACTVS 3.370: CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N
• OpenEye OEToolkits 1.7.6: CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O

InChI

• InChI 1.03: InChI=1S/C40H53N11O18/c1-51-20(17-43-32-31(51)34(59)50-40(41)49-32)16-42-19-4-2-18(3-5-19)33(58)48-25(39(68)69)9-14-29(55)46-23(37(64)65)7-12-27(53)44-21(35(60)61)6-11-26(52)45-22(36(62)63)8-13-28(54)47-24(38(66)67)10-15-30(56)57/h2-5,20-25,42H,6-17H2,1H3,(H,44,53)(H,45,52)(H,46,55)(H,47,54)(H,48,58)(H,56,57)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H4,41,43,49,50,59)/t20-,21?,22?,23?,24?,25-/m0/s1

InChIKey

• InChI 1.03: YTNHQTUNGACIDU-IEAKMLRNSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-gamma-glutamyl-gamma-glutamyl-gamma-glutamylglutamic acid
• OpenEye OEToolkits 1.7.6: (2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[[(6S)-2-azanyl-5-methyl-4-oxidanylidene-3,6,7,8-tetrahydropteridin-6-yl]methylamino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid

PDBエントリ

全1件を表示しています

PDB-3ths:
Crystal structure of rat native liver Glycine N-methyltransferase complexed with 5-methyltetrahydrofolate pentaglutamate