BIRD-PRD_000720: BACILLOMYCIN L-3

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_000720
• 状態: 状態: REF ONLY
• 名称: BACILLOMYCIN L-3

BIRD information

• タイプ: ポリペプチド / 抗生剤

詳細

• BACILLOMYCIN L-3 IS A CYCLIC HEPTA-LIPOPEPTIDE. HERE, BACILLOMYCIN ANALOGUE IS REPRESENTED BY THE SEQUENCE (SEQRES)
• BACILLOMYCIN ANALOGUE IS A CYCLIC HEPTA-LIPOPEPTIDE WITH 8 AMINO-ACIDS OF CONFIGURATION LLDDLLDL THE BETA-ALANINE IS LINKED VIA A PEPTIDE BOND TO BOTH RESIDUES 2 AND 8.

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

Annotation

• 分子機能: 抗生剤 / 情報源: PubMed: 17129757

External info

• ChemSpider: 7828170
• PubChem: 9549252

Family

Bacillomycin

Bacillomycin Lc / BACILLOMYCIN L-3

Chemical information

組成

組成式: C₃₅H₅₀N₁₀O₁₆ / 化学式量: 866.829

• 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)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)N1)C(O)C)CO)CCC(=O)N)CO)CC(=O)N)Cc2ccc(O)cc2
• CACTVS 3.370: C[CH](O)[CH]1NC(=O)[CH](CO)NC(=O)[CH](CCC(N)=O)NC(=O)[CH](CO)NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](CC(O)=O)NC(=O)CCNC1=O
• OpenEye OEToolkits 1.7.6: CC(C1C(=O)NCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)CCC(=O)N)CO)CC(=O)N)Cc2ccc(cc2)O)CC(=O)O)O

SMILES CANONICAL

• CACTVS 3.370: C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CCNC1=O
• OpenEye OEToolkits 1.7.6: C[C@H]([C@H]1C(=O)NCCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CO)CCC(=O)N)CO)CC(=O)N)Cc2ccc(cc2)O)CC(=O)O)O

InChI

• InChI 1.03: InChI=1S/C35H50N10O16/c1-15(48)28-35(61)38-9-8-26(52)39-21(12-27(53)54)32(58)41-19(10-16-2-4-17(49)5-3-16)30(56)42-20(11-25(37)51)31(57)44-22(13-46)33(59)40-18(6-7-24(36)50)29(55)43-23(14-47)34(60)45-28/h2-5,15,18-23,28,46-49H,6-14H2,1H3,(H2,36,50)(H2,37,51)(H,38,61)(H,39,52)(H,40,59)(H,41,58)(H,42,56)(H,43,55)(H,44,57)(H,45,60)(H,53,54)/t15-,18+,19-,20-,21+,22+,23-,28+/m1/s1

InChIKey

• InChI 1.03: HBHOERVMAWJIDP-QKTARDBHSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: [(2S,5R,8R,11S,14S,17R,20S)-8-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-5-(4-hydroxybenzyl)-20-[(1R)-1-hydroxyethyl]-11,17-bis(hydroxymethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-2-yl]acetic acid
• OpenEye OEToolkits 1.7.6: 2-[(2S,5R,8R,11S,14S,17R,20S)-8-(2-azanyl-2-oxidanylidene-ethyl)-14-(3-azanyl-3-oxidanylidene-propyl)-11,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-20-[(1R)-1-oxidanylethyl]-3,6,9,12,15,18,21,25-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclopentacos-2-yl]ethanoic acid

PDBエントリ

全1件を表示しています

PDB-2ih0:
NMR structure determination of a synthetic analogue of the iturinic antibiotic bacillomycin Lc