Chem
J-GLOBAL ID：200907093315152079   Nikkaji number：J1.262.432H

Polymyxin B4

ポリミキシンB4
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： C54H94N16O13
Molecular formula furigana： C54-H94-N16-O13
Molecular weight： 1175.445
InChI： InChI=1S/C54H94N16O13/c1-6-7-8-12-15-42(73)61-34(16-22-55)49(78)70-44(32(5)72)54(83)66-37(19-25-58)46(75)65-39-21-27-60-53(82)43(31(4)71)69-50(79)38(20-26-59)63-45(74)35(17-23-56)64-51(80)40(28-30(2)3)67-52(81)41(29-33-13-10-9-11-14-33)68-47(76)36(18-24-57)62-48(39)77/h9-11,13-14,30-32,34-41,43-44,71-72H,6-8,12,15-29,55-59H2,1-5H3,(H,60,82)(H,61,73)(H,62,77)(H,63,74)(H,64,80)(H,65,75)(H,66,83)(H,67,81)(H,68,76)(H,69,79)(H,70,78)/t31-,32-,34+,35+,36?,37+,38+,39?,40+,41-,43?,44+/m1/s1
InChI key： DFEINBRRTFYPQB-TVGLBEBQSA-N
SMILES： CCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)NC1CCNC(=O)C(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCN)NC1=O)[C@@H](C)O
Systematic name  (3)：
  • N2-(ヘプタノイル-L-A2bu-L-Thr-L-A2bu-)シクロ(L-A2bu*-L-A2bu-D-Phe-L-Leu-L-A2bu-L-A2bu-L-Thr-)
  • N-[(1S)-3-アミノ-1-{[(1S,2R)-1-{[(1S)-3-アミノ-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-トリス(2-アミノエチル)-15-ベンジル-3-[(1R)-1-ヒドロキシエチル]-12-(2-メチルプロピル)-2,5,8,11,14,17,20-ヘプタオキソ-1,4,7,10,13,16,19-ヘプタアザシクロトリコサン-21-イル]カルバモイル}プロピル]カルバモイル}-2-ヒドロキシプロピル]カルバモイル}プロピル]ヘプタンアミド
  • N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]heptanamide
Other name (5)：
  • N2-(Heptanoyl-L-A2bu-L-Thr-L-A2bu-)cyclo(L-A2bu*-L-A2bu-D-Phe-L-Leu-L-A2bu-L-A2bu-L-Thr-)
  • ポリミキシンB4
  • Polymyxin B4
  • ポリミキシンB4
  • Polymyxin B4
Application (1)：
peptide antibiotics
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