ChemComp-XAM: (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: XAM
• 名称: 名称: (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside; 別称: Amycolamicin

Chemical information

組成

組成式: C₄₄H₆₀Cl₂N₄O₁₄ / 原子数: 124 / 化学式量: 939.872 / 形式電荷: 0

その他

3vqn
PDB 未公開エントリ

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

履歴

作成	2012年4月11日
公開	2014年7月16日
Modify synonyms	2021年3月1日

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

詳細

SMILES

• ACDLabs 12.01: O=C(OC1C(OC)C(OC(C)C1OC(=O)N)N2C(=O)C(=C(O)C2C(C)C)C(=O)C6C(C=CC5C(OC3OC(C(O)C(O)(C3)C(NC(=O)c4c(Cl)c(Cl)c(n4)C)C)C)CC/C(=C)C56)C)C
• CACTVS 3.370: CO[CH]1[CH](OC(C)=O)[CH](OC(N)=O)[CH](C)O[CH]1N2[CH](C(C)C)C(=C(C(=O)[CH]3[CH](C)C=C[CH]4[CH](CCC(=C)[CH]34)O[CH]5C[C](O)([CH](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)[CH](O)[CH](C)O5)C2=O)O
• OpenEye OEToolkits 1.7.6: Cc1c(c(c([nH]1)C(=O)NC(C)C2(CC(OC(C2O)C)OC3CCC(=C)C4C3C=CC(C4C(=O)C5=C(C(N(C5=O)C6C(C(C(C(O6)C)OC(=O)N)OC(=O)C)OC)C(C)C)O)C)O)Cl)Cl

SMILES CANONICAL

• CACTVS 3.370: CO[C@@H]1[C@H](OC(C)=O)[C@H](OC(N)=O)[C@H](C)O[C@H]1N2[C@@H](C(C)C)C(=C(C(=O)[C@H]3[C@@H](C)C=C[C@H]4[C@@H](CCC(=C)[C@H]34)O[C@H]5C[C@@](O)([C@H](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)[C@H](O)[C@@H](C)O5)C2=O)O
• OpenEye OEToolkits 1.7.6: Cc1c(c(c([nH]1)C(=O)N[C@@H](C)[C@@]2(C[C@@H](O[C@@H]([C@H]2O)C)O[C@@H]3CCC(=C)[C@H]4[C@H]3C=C[C@@H]([C@@H]4C(=O)C5=C([C@@H](N(C5=O)[C@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)C)OC(=O)N)OC(=O)C)OC)C(C)C)O)C)O)Cl)Cl

InChI

• InChI 1.03: InChI=1S/C44H60Cl2N4O14/c1-16(2)33-35(53)29(41(56)50(33)42-38(59-10)37(62-23(9)51)36(20(6)61-42)64-43(47)57)34(52)28-18(4)11-13-24-25(14-12-17(3)27(24)28)63-26-15-44(58,39(54)21(7)60-26)22(8)49-40(55)32-31(46)30(45)19(5)48-32/h11,13,16,18,20-22,24-28,33,36-39,42,48,53-54,58H,3,12,14-15H2,1-2,4-10H3,(H2,47,57)(H,49,55)/t18-,20-,21+,22-,24-,25+,26-,27-,28-,33-,36+,37+,38+,39+,42+,44+/m0/s1

InChIKey

• InChI 1.03: QOFXLOGWNULKEG-FHIRBROQSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside
• OpenEye OEToolkits 1.7.6: [(2R,3R,4R,5R,6S)-2-[(2S)-4-[[(1S,2S,4aR,5R,8aS)-5-[(2R,4R,5R,6R)-4-[(1S)-1-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]ethyl]-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl]carbonyl]-3-oxidanyl-5-oxidanylidene-2-propan-2-yl-2H-pyrrol-1-yl]-5-aminocarbonyloxy-3-methoxy-6-methyl-oxan-4-yl] ethanoate

PDBエントリ

全2件を表示しています

PDB-4url:
Crystal Structure of Staph ParE43kDa in complex with KBD

PDB-4urm:
Crystal Structure of Staph GyraseB 24kDa in complex with Kibdelomycin