Chem
J-GLOBAL ID：200907063508368846   Nikkaji number：J1.316.805I

Lysobactin

リソバクチン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C58H97N15O17
Molecular formula furigana： C58-H97-N15-O17
Molecular weight： 1276.502
InChI： InChI=1S/C58H97N15O17/c1-12-30(10)39-53(85)71-40(31(11)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14-13-15-18-32)43(73-51(83)36(23-28(6)7)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)29(8)9)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)19-16-20-63-58(61)62/h13-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63)/t30-,31-,33+,34+,35?,36-,37?,39-,40?,41-,42?,43?,44+,45-,46?/m0/s1
InChI key： KQMKBWMQSNKASI-BCYBZKSWSA-N
SMILES： CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)[C@@H](NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CC(C)C)C(OC(=O)C(CO)NC(=O)C(NC(=O)CNC(=O)C(NC1=O)[C@H](C)O)[C@H](O)C(=O)N)c1ccccc1)[C@H](O)C(C)C
Systematic name  (3)：
  • N-(D-Leu-Leu-)-3-フェニル-シクロ[Ser*-2-[(R)-1-ヒドロキシ-2-メチルプロピル]-L-Gly-Leu-D-Arg-Ile-aThr-Gly-2-[(S)-1-ヒドロキシ-2-オキソ-2-アミノエチル]-L-Gly-Ser-]
  • (2S)-2-[(2R)-2-アミノ-4-メチルペンタンアミド]-N-[(3S,6S,12S,15S,18R,21S,24S,27S)-15-[(2S)-ブタン-2-イル]-18-(3-カルバムイミドアミドプロピル)-6-[(S)-カルバモイル(ヒドロキシ)メチル]-24-[(1R)-1-ヒドロキシ-2-メチルプロピル]-12-[(1S)-1-ヒドロキシエチル]-3-(ヒドロキシメチル)-21-(2-メチルプロピル)-2,5,8,11,14,17,20,23,26-ノナオキソ-28-フェニル-1-オキサ-4,7,10,13,16,19,22,25-オクタアザシクロオクタコサン-27-イル]-4-メチルペンタンアミド
  • (2S)-2-[(2R)-2-amino-4-methylpentanamido]-N-[(3S,6S,12S,15S,18R,21S,24S,27S)-15-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-6-[(S)-carbamoyl(hydroxy)methyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-4-methylpentanamide
Other name (3)：
  • N-(D-Leu-Leu-)-3-Phenyl-cyclo[Ser*-2-[(R)-1-hydroxy-2-methylpropyl]-L-Gly-Leu-D-Arg-Ile-aThr-Gly-2-[(S)-1-hydroxy-2-oxo-2-aminoethyl]-L-Gly-Ser-]
  • Lysobactin
  • リソバクチン
CAS registry number： 118374-47-3
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