ChemComp-UIU: N-acetyl-L-tyrosyl-N-[(3M)-3-(1-{4-[(3aS,4R,7S,9R,10R,11R,13R,15R...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: UIU
• 名称: 名称: N-acetyl-L-tyrosyl-N-[(3M)-3-(1-{4-[(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}dodecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]butyl}-1H-1,2,3-triazol-4-yl)phenyl]-L-methioninamide; 別称: L-linker solithromycin conjugate

Chemical information

組成

組成式: C₅₉H₈₅FN₈O₁₄S / 原子数: 168 / 化学式量: 1181.415 / 形式電荷: 0

その他

8e3m

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: UIU / 理論座標の詳細: Corina / モデル座標のPDB-ID: 8E3M

履歴

作成	2022年8月19日
公開	2023年6月28日

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

詳細

SMILES

• ACDLabs 12.01: Oc1ccc(cc1)CC(NC(C)=O)C(=O)NC(CCSC)C(=O)Nc1cccc(c1)c1cn(nn1)CCCCN1C(=O)OC2(C)C(OC(=O)C(C)(F)C(=O)C(C)C(OC3OC(C)CC(N(C)C)C3O)C(C)(OC)CC(C)C(=O)C(C)C12)CC
• CACTVS 3.385: CC[CH]1OC(=O)[C](C)(F)C(=O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]3N(CCCCn4cc(nn4)c5cccc(NC(=O)[CH](CCSC)NC(=O)[CH](Cc6ccc(O)cc6)NC(C)=O)c5)C(=O)O[C]13C)OC
• OpenEye OEToolkits 2.0.7: CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)(C)F)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCn4cc(nn4)c5cccc(c5)NC(=O)C(CCSC)NC(=O)C(Cc6ccc(cc6)O)NC(=O)C)C

SMILES CANONICAL

• CACTVS 3.385: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4cc(nn4)c5cccc(NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc6ccc(O)cc6)NC(C)=O)c5)C(=O)O[C@]13C)OC
• OpenEye OEToolkits 2.0.7: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCn4cc(nn4)c5cccc(c5)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc6ccc(cc6)O)NC(=O)C)C

InChI

• InChI 1.06: InChI=1S/C59H85FN8O14S/c1-14-46-59(9)49(35(4)47(71)33(2)31-57(7,78-12)51(36(5)50(73)58(8,60)55(76)80-46)81-54-48(72)45(66(10)11)28-34(3)79-54)68(56(77)82-59)26-16-15-25-67-32-44(64-65-67)39-18-17-19-40(30-39)62-52(74)42(24-27-83-13)63-53(75)43(61-37(6)69)29-38-20-22-41(70)23-21-38/h17-23,30,32-36,42-43,45-46,48-49,51,54,70,72H,14-16,24-29,31H2,1-13H3,(H,61,69)(H,62,74)(H,63,75)/t33-,34-,35+,36+,42+,43+,45+,46-,48-,49-,51-,54+,57-,58+,59-/m1/s1

InChIKey

• InChI 1.06: OEYRSBHPKSARLY-KTBCHUDYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-acetyl-L-tyrosyl-N-[(3M)-3-(1-{4-[(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}dodecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]butyl}-1H-1,2,3-triazol-4-yl)phenyl]-L-methioninamide
• OpenEye OEToolkits 2.0.7: (2~{S})-2-[[(2~{S})-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-~{N}-[3-[1-[4-[(1~{S},2~{R},5~{S},7~{R},8~{R},9~{R},11~{R},13~{R},14~{R})-8-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-5-fluoranyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetrakis(oxidanylidene)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]-1,2,3-triazol-4-yl]phenyl]-4-methylsulfanyl-butanamide

PDBエントリ

全1件を表示しています

PDB-8e3m:
E. coli 50S ribosome bound to L-linker solithromycin conjugate