BIRD-PRD_000812: desulfo-A47934

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_000812
• 状態: 状態: REF ONLY
• 名称: desulfo-A47934

BIRD information

• タイプ: 糖ペプチド / 抗生剤
• ダウンロード: Molecular definition / Chemical definition / Family definition

Annotation

• 分子機能: Glycopeptide antibiotic / 情報源: http://www.jbc.org/content/282/17/13073.short

由来

• Streptomyces toyocaensis (バクテリア), :

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: C₅₈H₄₄Cl₃N₇O₁₈ / 化学式量: 1233.365

• 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)C2c%11cc(O)cc(O)c%11c1cc(cc(Cl)c1O)C7C(=O)NC(C(=O)N2)C(O)c%10ccc(Oc9cc6cc(Oc3ccc(cc3Cl)CC5NC(=O)C(N)c8ccc(O)c(Oc4cc(cc(O)c4)C(NC5=O)C(=O)NC6C(=O)N7)c8)c9O)c(Cl)c%10
• CACTVS 3.370: N[CH]1C(=O)N[CH]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[CH](O)[CH]7NC(=O)[CH](NC(=O)[CH]5NC(=O)[CH](NC2=O)c8cc(O)cc(Oc9cc1ccc9O)c8)c%10cc(Cl)c(O)c(c%10)c%11c(O)cc(O)cc%11[CH](NC7=O)C(O)=O)c4O)c(Cl)c3
• OpenEye OEToolkits 1.7.6: c1cc2c(cc1CC3C(=O)NC(c4cc(cc(c4)Oc5cc(ccc5O)C(C(=O)N3)N)O)C(=O)NC6c7cc(c(c(c7)Oc8ccc(cc8Cl)C(C9C(=O)NC(c1cc(cc(c1-c1cc(cc(c1O)Cl)C(C(=O)N9)NC6=O)O)O)C(=O)O)O)O)O2)Cl

SMILES CANONICAL

• CACTVS 3.370: N[C@H]1C(=O)N[C@@H]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC2=O)c8cc(O)cc(Oc9cc1ccc9O)c8)c%10cc(Cl)c(O)c(c%10)c%11c(O)cc(O)cc%11[C@H](NC7=O)C(O)=O)c4O)c(Cl)c3
• OpenEye OEToolkits 1.7.6: c1cc2c(cc1C[C@@H]3C(=O)N[C@@H](c4cc(cc(c4)Oc5cc(ccc5O)[C@H](C(=O)N3)N)O)C(=O)N[C@@H]6c7cc(c(c(c7)Oc8ccc(cc8Cl)[C@H]([C@H]9C(=O)N[C@@H](c1cc(cc(c1-c1cc(cc(c1O)Cl)[C@H](C(=O)N9)NC6=O)O)O)C(=O)O)O)O)O2)Cl

InChI

• InChI 1.03: InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/t34-,43+,44+,45+,46-,47+,48+,49+/m1/s1

InChIKey

• InChI 1.03: KJTFTWQSEBLIPM-DNSOEHMASA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1S,2S,19R,22S,34S,37R,40S,52S)-22-amino-5,15,43-trichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2~3,6~.2~14,17~.2~19,34~.1~8,12~.1~23,27~.1~29,33~.1~41,45~.0~10,37~.0~46,51~]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid (non-preferred name) #

PDBエントリ

全1件を表示しています

PDB-4eec:
Crystal Structure of the glycopeptide antibiotic sulfotransferase StaL complexed with A3P and desulfo-A47934.