ChemComp-UH6: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: UH6
• 名称: 名称: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-({3,4,6-trideoxy-3-[(2-{[2-({[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}amino)-2-oxoethyl]sulfanyl}ethyl)(methyl)amino]-beta-D-xylo-hexopyranosyl}oxy)-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside

Chemical information

組成

組成式: C₅₈H₉₀FN₉O₁₅S / 原子数: 174 / 化学式量: 1204.45 / 形式電荷: 0

その他

8e47

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: UH6 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 8E47

履歴

作成	2022年8月18日
公開	2023年6月28日

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

詳細

SMILES

• ACDLabs 12.01: Cn1nc(nn1)c1ccc(cn1)c1ccc(cc1F)N1CC(OC1=O)CNC(=O)CSCCN(C)C1CC(C)OC(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)N(C)CC(C)CC2(C)O)C1O
• CACTVS 3.385: CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)CCSCC(=O)NC[CH]4CN(C(=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7)[C](C)(O)C[CH](C)CN(C)[CH](C)[CH](O)[C]1(C)O
• OpenEye OEToolkits 2.0.7: CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)CCSCC(=O)NCC4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(nc6)c7nnn(n7)C)O)(C)O)C)C)C)O)(C)O

SMILES CANONICAL

• CACTVS 3.385: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)CCSCC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• OpenEye OEToolkits 2.0.7: CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)CCSCC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(nc6)c7nnn(n7)C)O)(C)O)C)C)C)O)(C)O

InChI

• InChI 1.06: InChI=1S/C58H90FN9O15S/c1-15-44-58(10,76)49(71)35(6)66(12)28-31(2)24-56(8,75)51(33(4)48(34(5)53(73)81-44)82-46-25-57(9,77-14)50(72)36(7)79-46)83-54-47(70)43(22-32(3)78-54)65(11)20-21-84-30-45(69)61-27-39-29-68(55(74)80-39)38-17-18-40(41(59)23-38)37-16-19-42(60-26-37)52-62-64-67(13)63-52/h16-19,23,26,31-36,39,43-44,46-51,54,70-72,75-76H,15,20-22,24-25,27-30H2,1-14H3,(H,61,69)/t31-,32-,33+,34-,35-,36+,39+,43+,44-,46+,47-,48+,49-,50+,51-,54+,56-,57-,58-/m1/s1

InChIKey

• InChI 1.06: QIHLNARXTPPOEY-KOXYHZPISA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-({3,4,6-trideoxy-3-[(2-{[2-({[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}amino)-2-oxoethyl]sulfanyl}ethyl)(methyl)amino]-beta-D-xylo-hexopyranosyl}oxy)-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside
• OpenEye OEToolkits 2.0.7: 2-[2-[[(2~{S},3~{R},4~{S},6~{R})-2-[[(2~{R},3~{S},4~{R},5~{R},8~{R},10~{R},11~{R},12~{S},13~{S},14~{R})-2-ethyl-13-[(2~{R},4~{R},5~{S},6~{S})-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,4,10-tris(oxidanyl)-15-oxidanylidene-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-oxidanyl-oxan-4-yl]-methyl-amino]ethylsulfanyl]-~{N}-[[(5~{S})-3-[3-fluoranyl-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide

PDBエントリ

全1件を表示しています

PDB-8e47:
E. coli 50S ribosome bound to antibiotic analog SLC26