BIRD-PRD_000485: Deglucobalhimycin

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_000485
• 状態: 状態: REF ONLY
• 名称: Deglucobalhimycin

BIRD information

• タイプ: 糖ペプチド / 抗生剤 / 抗菌剤

詳細

• BALHIMYCIN 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 MONOSACCHARIDES: (2R,4S,6S)-4-AZANYL-4,6-DIMETHYL-OXANE-2,5,5-TRIOL HERE, DEGLUCOBALHIMYCIN IS REPRESENTED GROUPING TOGETHER THE SEQUENCE (SEQRES) AND ONE LIGAND (HET) DVC.
• DEGLUCOBALHIMYCIN LACKS THE D-GLUCOSE COMPONENT OF BALHIMYCIN CONSISTING OF THE TRICYCLIC HEPTAPEPTIDE AND (2R,4S,6S)-4-AZANYL-4,6-DIMETHYL-OXANE-2,5,5-TRIOL ONLY LINKED TO RESIDUE 6.

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

別称

• Deglucobalhimycin (SciFinder)

Annotation

• 分子機能: Glycopeptide antibiotic / 情報源: PubMed: 12054818

由来

• Amycolatopsis sp. (バクテリア), Norine: NOR00707

External info

• Beilstein: 6796661
• Beilstein: 7420604
• ChemDB: 9754034
• DrugBank: DB02792
• ChemSpider: 10249895
• Norine: NOR00707
• PubChem: 16134448
• PubChem: 17753940
• CAS: 148925-34-2
• [PDF_Report] Http://hasyweb.desy.de/: http://hasyweb.desy.de/science/annual_reports/1998/part2/contrib/47/px-98-239.pdf
• [PDF_Report] Http://hasyweb.desy.de/: http://hasyweb.desy.de/science/annual_reports/2001_report/part2/contrib/72/5101.pdf

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: C₆₀H₆₅Cl₂N₉O₂₀ / 化学式量: 1303.112

• 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)C6c9cc(O)cc(O)c9c1c(O)ccc(c1)C7NC(=O)C3c8cc(Oc2ccc(cc2Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)N3)CC(=O)N)c(O)c(Oc4ccc(cc4Cl)C(OC5OC(C)C(O)(O)C(N)(C)C5)C(C(=O)N6)NC7=O)c8
• CACTVS 3.370: CN[CH](CC(C)C)C(=O)N[CH]1[CH](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[CH](O[CH]6C[C](C)(N)C(O)(O)[CH](C)O6)[CH]7NC(=O)[CH](NC(=O)[CH]4NC(=O)[CH](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[CH](NC7=O)C(O)=O)c3O)c(Cl)c2
• OpenEye OEToolkits 1.7.6: CC1C(C(CC(O1)OC2c3ccc(c(c3)Cl)Oc4cc5cc(c4O)Oc6ccc(cc6Cl)C(C(C(=O)NC(C(=O)NC5C(=O)NC7c8ccc(c(c8)-c9c(cc(cc9O)O)C(NC(=O)C2NC7=O)C(=O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)(C)N)(O)O

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]6C[C@](C)(N)C(O)(O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@H](NC7=O)C(O)=O)c3O)c(Cl)c2
• OpenEye OEToolkits 1.7.6: C[C@H]1C([C@@](C[C@H](O1)O[C@@H]2c3ccc(c(c3)Cl)Oc4cc5cc(c4O)Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]2NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)(C)N)(O)O

InChI

• InChI 1.03: InChI=1S/C60H65Cl2N9O20/c1-22(2)12-33(65-5)52(78)70-47-49(76)25-7-10-37(31(61)14-25)89-39-16-27-17-40(50(39)77)90-38-11-8-26(15-32(38)62)51(91-42-21-59(4,64)60(86,87)23(3)88-42)48-57(83)69-46(58(84)85)30-18-28(72)19-36(74)43(30)29-13-24(6-9-35(29)73)44(54(80)71-48)68-55(81)45(27)67-53(79)34(20-41(63)75)66-56(47)82/h6-11,13-19,22-23,33-34,42,44-49,51,65,72-74,76-77,86-87H,12,20-21,64H2,1-5H3,(H2,63,75)(H,66,82)(H,67,79)(H,68,81)(H,69,83)(H,70,78)(H,71,80)(H,84,85)/t23-,33-,34-,42-,44?,45?,46-,47+,48-,49+,51+,59-/m0/s1

InChIKey

• InChI 1.03: ABWSMPORYONAHZ-YWEMYBERSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1S,2S,18R,19R,22S,25S,28S,40S)-2-{[(2R,4S,6S)-4-amino-5,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,48-pentahydroxy-19-{[(2S)-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4件を表示しています

PDB-1hhy:
Deglucobalhimycin in complex with D-Ala-D-Ala

PDB-1hhy:
Deglucobalhimycin in complex with D-Ala-D-Ala

PDB-1hhz:
Deglucobalhimycin in complex with cell wall pentapeptide

PDB-1hhz:
Deglucobalhimycin in complex with cell wall pentapeptide