Chem
J-GLOBAL ID：200907024969396927   Nikkaji number：J487.093J

Polymyxin B octapeptide

ポリミキシンBオクタペプチド
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： C39H67N13O9
Molecular formula furigana： C39-H67-N13-O9
Molecular weight： 862.047
InChI： InChI=1S/C39H67N13O9/c1-21(2)19-29-37(59)49-25(10-15-41)33(55)48-27(12-17-43)36(58)52-31(22(3)53)39(61)45-18-13-28(46-32(54)24(44)9-14-40)35(57)47-26(11-16-42)34(56)51-30(38(60)50-29)20-23-7-5-4-6-8-23/h4-8,21-22,24-31,53H,9-20,40-44H2,1-3H3,(H,45,61)(H,46,54)(H,47,57)(H,48,55)(H,49,59)(H,50,60)(H,51,56)(H,52,58)/t22-,24+,25?,26+,27+,28?,29?,30?,31+/m1/s1
InChI key： BOPAWKIVABDUQR-MLLWQCENSA-N
SMILES： CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)C(CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)C(CCN)NC1=O)[C@@H](C)O)NC(=O)[C@@H](N)CCN
Systematic name  (4)：
  • N2-L-A2bu-シクロ(L-A2bu*-L-A2bu-D-Phe-L-Leu-L-A2bu-L-A2bu-L-Thr-)
  • N2-(L-A2bu-)シクロ(L-A2bu*-L-A2bu-D-Phe-L-Leu-L-A2bu-L-A2bu-L-Thr-)
  • (2S)-2,4-ジアミノ-N-[(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]ブタンアミド
  • (2S)-2,4-diamino-N-[(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]butanamide
Other name (4)：
  • ポリミキシンBオクタペプチド
  • Polymyxin B octapeptide
  • N2-L-A2bu-Cyclo(L-A2bu*-L-A2bu-D-Phe-L-Leu-L-A2bu-L-A2bu-L-Thr-)
  • N2-(L-A2bu-)Cyclo(L-A2bu*-L-A2bu-D-Phe-L-Leu-L-A2bu-L-A2bu-L-Thr-)
Thsaurus map：
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