Chem
J-GLOBAL ID：200907008147390832   Nikkaji number：J2.022.457F

[Gly7]-Polymyxin B3

[Gly7]-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： C51H88N16O13
Molecular formula furigana： C51-H88-N16-O13
Molecular weight： 1133.364
InChI： InChI=1S/C51H88N16O13/c1-4-5-6-7-11-14-39(70)59-33(16-22-53)48(77)67-42(30(3)69)51(80)64-35(18-24-55)45(74)63-37-20-26-57-50(79)41(29(2)68)66-49(78)36(19-25-56)62-44(73)32(15-21-52)60-40(71)28-58-43(72)38(27-31-12-9-8-10-13-31)65-46(75)34(17-23-54)61-47(37)76/h8-10,12-13,29-30,32-38,41-42,68-69H,4-7,11,14-28,52-56H2,1-3H3,(H,57,79)(H,58,72)(H,59,70)(H,60,71)(H,61,76)(H,62,73)(H,63,74)(H,64,80)(H,65,75)(H,66,78)(H,67,77)/t29-,30-,32+,33+,34?,35+,36+,37?,38-,41?,42+/m1/s1
InChI key： RRPVRKUOZMYTRA-QRHIXSOUSA-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)CNC(=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-Gly-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,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]-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,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-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-Gly-L-A2bu-L-A2bu-L-Thr-)
  • [Gly7]-ポリミキシンB3
  • [Gly7]-Polymyxin B3
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