BIRD-PRD_000207: Decaplanin

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_000207
• 状態: 状態: REF ONLY
• 名称: Decaplanin

BIRD information

• タイプ: 糖ペプチド / 抗生剤

詳細

• DECAPLANIN IS A TRICYCLIC GLYCOPEPTIDE. HERE, DECAPLSNIN IS REPRESENTED BY GROUPING TOGETHER THE SEQUENCE (SEQRES) AND THE THREE LIGANDS (HET) BGC, ERE AND RAM.
• DECAPLANIN IS A TRICYCLIC GLYCOPEPTIDE. THE SCAFFOLD IS A HEPTAPEPTIDE WITH THE CONFIGURATION D-D-L-D-D-L-L, GLYCOSYLATED

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

別称

• DECAPLANIN (PDB)
• DPI (PDB)
• Decaplanin (SciFinder)
• M86-1410 (PubChem)
• MM 47761 (PubChem)
• Vancomycin,22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-D-arabino-hexopyranosyl)-2'-O-de(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-19-dechloro-2'-O-(6-deoxy-alpha-D-talopyranosyl)- (PubChem)

Annotation

• 分子機能: glycopeptide antibiotic / 情報源: PubMed: 1330562

由来

• Kibdellosporangium deccaensis DSM4763, :
• Amycolatopsis orientalis (バクテリア), NADB: 430189
• HIL Actinomycete culture Y-86,36910 (DSM 4763), PDB: 1hh3
• Nocardia nov. sp., NADB: 420095
• Amycolatopsis decaplanina sp. nov. Strain DSM 44594, :

External info

• ChemSpider: 169553
• PubChem: 195570
• CAS: 128441-18-9

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: C₇₂H₈₆ClN₉O₂₈ / 化学式量: 1560.95

• 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=C3NC(C(=O)O)c1cc(O)cc(O)c1c2c(O)ccc(c2)C%10C(=O)NC3C(OC4OC(C(O)C(N)(C4)C)C)c%11ccc(Oc9c(OC6OC(CO)C(O)C(O)C6OC5OC(C)C(O)C(O)C5O)c8Oc7ccc(cc7Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)NC(c(c8)c9)C(=O)N%10)CC(=O)N)cc%11
• CACTVS 3.370: CN[CH](CC(C)C)C(=O)N[CH]1[CH](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5)[CH](O[CH]6C[C](C)(N)[CH](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[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10O[CH]%11O[CH](C)[CH](O)[CH](O)[CH]%11O)c(Cl)c2
• OpenEye OEToolkits 1.7.6: CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3c4cc5cc3Oc6ccc(cc6Cl)C(C(C(=O)NC(C(=O)NC5C(=O)NC7c8ccc(c(c8)-c9c(cc(cc9O)O)C(NC(=O)C(C(c1ccc(cc1)O4)OC1CC(C(C(O1)C)O)(C)N)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)CO)O)O)O)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(cc5)[C@@H](O[C@H]6C[C@](C)(N)[C@@H](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@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O[C@@H]%11O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%11O)c(Cl)c2
• OpenEye OEToolkits 1.7.6: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(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]([C@@H](c1ccc(cc1)O4)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)CO)O)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C72H86ClN9O28/c1-25(2)15-37(76-6)63(95)81-51-54(89)30-10-14-41(36(73)17-30)106-43-19-31-18-42(60(43)109-71-61(57(92)55(90)44(24-83)107-71)110-70-58(93)56(91)53(88)26(3)104-70)105-33-11-7-28(8-12-33)59(108-46-23-72(5,75)62(94)27(4)103-46)52-68(100)80-50(69(101)102)35-20-32(84)21-40(86)47(35)34-16-29(9-13-39(34)85)48(65(97)82-52)79-66(98)49(31)78-64(96)38(22-45(74)87)77-67(51)99/h7-14,16-21,25-27,37-38,44,46,48-59,61-62,70-71,76,83-86,88-94H,15,22-24,75H2,1-6H3,(H2,74,87)(H,77,99)(H,78,96)(H,79,98)(H,80,100)(H,81,95)(H,82,97)(H,101,102)/t26-,27-,37?,38-,44+,46-,48-,49+,50-,51-,52+,53+,54+,55-,56+,57-,58+,59-,61-,62-,70+,71-,72-/m0/s1

InChIKey

• InChI 1.03: SJSZMXQSCZCGFO-TXNFXXJCSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1R,2S,18R,19S,22S,25R,28S,40S)-2-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-15-chloro-48-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-18,32,35,37-tetrahydroxy-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12件を表示しています

1hh3

1hh3

1hh3

1hha

1hha

1hha

1hhc

1hhc

1hhc

1hhf

1hhf

1hhf