ChemComp-FVP: 2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: FVP
• 名称: 名称: 2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside

Chemical information

組成

組成式: C₄₂H₆₄N₆O₂₀ / 原子数: 132 / 化学式量: 972.986 / 形式電荷: 0

その他

6d49

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: FVP / 理論座標の詳細: Corina / モデル座標のPDB-ID: 6D49

履歴

作成	2018年4月20日
公開	2019年4月17日

• 外部リンク: UniChem / ChemSpider / PubChem / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: C6CCCC(c5cn(CC(NC2C(C(C(O)CNC(c1cc(c(c(c1)C)O)C)=O)O)OC(CC2O)(C(O)=O)OCC3C(C(C(C(O3)OC4C(O)C(C(OC4CO)OCCN)O)O)O)O)=O)nn5)C6
• CACTVS 3.385: Cc1cc(cc(C)c1O)C(=O)NC[CH](O)[CH](O)[CH]2O[C](C[CH](O)[CH]2NC(=O)Cn3cc(nn3)C4CCCCC4)(OC[CH]5O[CH](O[CH]6[CH](O)[CH](O)[CH](OCCN)O[CH]6CO)[CH](O)[CH](O)[CH]5O)C(O)=O
• OpenEye OEToolkits 2.0.6: Cc1cc(cc(c1O)C)C(=O)NCC(C(C2C(C(CC(O2)(C(=O)O)OCC3C(C(C(C(O3)OC4C(OC(C(C4O)O)OCCN)CO)O)O)O)O)NC(=O)Cn5cc(nn5)C6CCCCC6)O)O

SMILES CANONICAL

• CACTVS 3.385: Cc1cc(cc(C)c1O)C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(=O)Cn3cc(nn3)C4CCCCC4)(OC[C@H]5O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](OCCN)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@H]5O)C(O)=O
• OpenEye OEToolkits 2.0.6: Cc1cc(cc(c1O)C)C(=O)NC[C@H]([C@H]([C@H]2[C@@H]([C@H](C[C@@](O2)(C(=O)O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)OCCN)CO)O)O)O)O)NC(=O)Cn5cc(nn5)C6CCCCC6)O)O

InChI

• InChI 1.03: InChI=1S/C42H64N6O20/c1-18-10-21(11-19(2)29(18)53)38(60)44-13-24(51)30(54)37-28(45-27(52)15-48-14-22(46-47-48)20-6-4-3-5-7-20)23(50)12-42(68-37,41(61)62)64-17-26-31(55)32(56)34(58)40(66-26)67-36-25(16-49)65-39(63-9-8-43)35(59)33(36)57/h10-11,14,20,23-26,28,30-37,39-40,49-51,53-59H,3-9,12-13,15-17,43H2,1-2H3,(H,44,60)(H,45,52)(H,61,62)/t23-,24+,25+,26+,28+,30+,31-,32-,33+,34+,35+,36+,37+,39+,40-,42+/m0/s1

InChIKey

• InChI 1.03: DQZXNLDRAKHEEK-XCGJJDHASA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside
• OpenEye OEToolkits 2.0.6: (2~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-(2-azanylethoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-5-[2-(4-cyclohexyl-1,2,3-triazol-1-yl)ethanoylamino]-6-[(1~{R},2~{R})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)carbonylamino]-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid

PDBエントリ

全3件を表示しています

PDB-6d49:
Cell Surface Receptor in Complex with Ligand at 1.80-A Resolution

PDB-6d4a:
Cell Surface Receptor with Bound Ligand at 1.75-A Resolution

PDB-7aw6:
The extracellular region of CD33 with bound sialoside analogue P22