Chem
J-GLOBAL ID：200907012955956999   Nikkaji number：J2.022.456H

[Ala7]-Polymyxin B3

[Ala7]-ポリミキシンB3
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： C52H90N16O13
Molecular formula furigana： C52-H90-N16-O13
Molecular weight： 1147.391
InChI： InChI=1S/C52H90N16O13/c1-5-6-7-8-12-15-40(71)60-33(16-22-53)48(77)68-42(31(4)70)52(81)65-36(19-25-56)45(74)64-38-21-27-58-51(80)41(30(3)69)67-49(78)37(20-26-57)63-44(73)34(17-23-54)61-43(72)29(2)59-50(79)39(28-32-13-10-9-11-14-32)66-46(75)35(18-24-55)62-47(38)76/h9-11,13-14,29-31,33-39,41-42,69-70H,5-8,12,15-28,53-57H2,1-4H3,(H,58,80)(H,59,79)(H,60,71)(H,61,72)(H,62,76)(H,63,73)(H,64,74)(H,65,81)(H,66,75)(H,67,78)(H,68,77)/t29-,30+,31+,33-,34-,35?,36-,37-,38?,39+,41?,42-/m0/s1
InChI key： IDFYHXJNKKPIGT-WISFEPFOSA-N
SMILES： CCCCCCCC(=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](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCN)NC1=O)[C@@H](C)O
Systematic name  (3)：
  • N2-(オクタノイル-L-A2bu-L-Thr-L-A2bu-)シクロ(L-A2bu*-L-A2bu-D-Phe-L-Ala-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-メチル-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]オクタンアミド
  • 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-methyl-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]octanamide
Other name (3)：
  • N2-(Octanoyl-L-A2bu-L-Thr-L-A2bu-)cyclo(L-A2bu*-L-A2bu-D-Phe-L-Ala-L-A2bu-L-A2bu-L-Thr-)
  • [Ala7]-ポリミキシンB3
  • [Ala7]-Polymyxin B3
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