BIRD-PRD_000206: VANCOMYCIN AGLYCON

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_000206
• 状態: 状態: REF ONLY
• 名称: VANCOMYCIN AGLYCON

BIRD information

• タイプ: オリゴペプチド / 抗生剤

詳細

• VANCOMYCIN IS A TRICYCLIC GLYCOPEPTIDE. THE SCAFFOLD IS A HEPTAPEPTIDE WITH THE CONFIGURATION D-D-L-D-D-L-L. IT IS FURTHER GLYCOSYLATED BY A DISACCHARIDE MADE OF D-GLUCOSE AND VANCOSAMINE. HERE, VANCOMYCIN AGLYCON IS REPRESENTED BY SEQUENCE (SEQRES)
• VANCOMYCIN AGLYCON IS THE NONSUGAR COMPONENT OF VANCOMYCIN, CONSISTING OF THE TRICYCLIC HEPTAPEPTIDE ONLY.

• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• Aglucovancomycin B (SciFinder)
• Aglycovancomycin (SciFinder)
• Balhimycin aglycon (SciFinder)
• Vancomycin aglycon (SciFinder)

Annotation

• 分子機能: degradation product of vancomycin B / 情報源: MeSH

External info

• PubChem: 445835
• CAS: 82198-76-3

Family

glycopeptide antibiotic

Chloroorienticin A / Vancomycin / DESVANCOSAMINYL VANCOMYCIN / VANCOMYCIN AGLYCON / Decaplanin / Teicoplanin A2-2 beta-D-Glucopyranuronic acid / Teicoplanin Aglycone / BIRD: PRD_000211 / Balhimycin / Deglucobalhimycin / MonodeChloro- Teicoplanin A2-2 / desulfo-A47934 / teicoplanin

Related structures

• carboxy-decarboxamido-vancomycin hydrate / CCDC: VANCMN / Reference
• Vancomycin-N-acetyl-D-alanine-D-alanine / CCDC: COGQIY / Reference
• Vancomycin M43A hydrate / CCDC: VADNET / Reference
• Vancomycin dichloride acetic acid hydrate / CCDC: TUCMEJ / Reference
• Vancomycin acetate dichloride hydrate / CCDC: TUCMEJ01 / PubMed / Reference
• tetrakis(balhimycin) dicitrate triacetate 2-methyl-2,4-pentanediol hydrate, seqres A7 LEU*-TYR*-ASN-GLY*-GLY*-TYR*-GLY* / CCDC: NOSVOG / Reference
• ureido-balhimycin hydrate / CCDC: HICHUW / Reference
• Sodium N-acetyl-D-alanyl-D-alanine vancomycin 2-(4-morpholino)ethylsulfonate polyethylene glycol decahydrate, seqres C6 SER*!-ASN-GLY*-GLY*-SER*!,UND, A2 LEU-SER*!, A2 SER*!-GLY*, A2 ALA*-ALA / CCDC: LOKFOH / PubMed / Reference
• hexakis(Vancomycin) hexakis(N-acetyl-D-alanyl-D-alanine) sulfate dioxane solvate hydrate, seqres C6 SER*!-ASN-GLY*-GLY*-SER*!,UND, A2 LEU-SER*!, A2 SER*!-GLY*, A2 ALA*-ALA / CCDC: LOKFUN / PubMed / Reference
• hexakis(Vancomycin) hexakis(N,N'-diacetyllysyl-D-alanyl-D-lactate) hydrate, seqres C6 SER*!-ASN-GLY*-GLY*-SER*!,UND, A2 LEU-SER*!, A2 SER*!-GLY*, A2 LYS*-ALA* / CCDC: LOKGAU / PubMed / Reference
• aqua-vancomycin-copper(ii) hemikis(sodium chloride) hydrate / CCDC: NIXMAJ / PubMed / Reference
• bis(vancomycinium) monohydrogen phosphate sodium trichloride hydrate / CCDC: WUPWAG / Reference
• bis(vancomycinium) N-acetyl-D-alaninate sodium trichloride tritriacontahydrate / CCDC: WUPWEK / Reference

Chemical information

組成

組成式: C₅₃H₅₂Cl₂N₈O₁₇ / 化学式量: 1143.929

• 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)C2c8cc(O)cc(O)c8c1c(O)ccc(c1)C5C(=O)NC(C(=O)N2)C(O)c7cc(Cl)c(Oc6cc4cc(Oc3ccc(cc3Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)NC4C(=O)N5)CC(=O)N)c6O)cc7
• CACTVS 3.370: CN[CH](CC(C)C)C(=O)N[CH]1[CH](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[CH](O)[CH]6NC(=O)[CH](NC(=O)[CH]4NC(=O)[CH](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[CH](NC6=O)C(O)=O)c3O)c(Cl)c2
• OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)NC1C(c2ccc(c(c2)Cl)Oc3cc4cc(c3O)Oc5ccc(cc5Cl)C(C6C(=O)NC(c7cc(cc(c7-c8cc(ccc8O)C(C(=O)N6)NC(=O)C4NC(=O)C(NC1=O)CC(=O)N)O)O)C(=O)O)O)O)NC

SMILES CANONICAL

• CACTVS 3.370: CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@H](NC6=O)C(O)=O)c3O)c(Cl)c2
• OpenEye OEToolkits 1.7.6: CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](c2ccc(c(c2)Cl)Oc3cc4cc(c3O)Oc5ccc(cc5Cl)[C@H]([C@H]6C(=O)N[C@@H](c7cc(cc(c7-c8cc(ccc8O)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)O)C(=O)O)O)O)NC

InChI

• InChI 1.03: InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30?,39-,40-,41+,42+,43+,44-,45-/m1/s1

InChIKey

• InChI 1.03: JHIKFOISFAQTJQ-WRXFTAGKSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1S,2S,18R,19S,22R,25S,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name) #

PDBエントリ

全1件を表示しています

PDB-1ghg:
CRYSTAL STRUCTURE OF VANCOMYCIN AGLYCON