Chem
J-GLOBAL ID：200907040736478198   Nikkaji number：J2.022.453C

[D-Trp6]-Polymyxin B3

[D-Trp6]-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： C57H97N17O13
Molecular formula furigana： C57-H97-N17-O13
Molecular weight： 1228.509
InChI： InChI=1S/C57H97N17O13/c1-6-7-8-9-10-15-45(77)65-37(16-22-58)52(82)74-47(33(5)76)57(87)70-40(19-25-61)49(79)69-42-21-27-63-56(86)46(32(4)75)73-53(83)41(20-26-62)67-48(78)38(17-23-59)68-54(84)43(28-31(2)3)71-55(85)44(72-50(80)39(18-24-60)66-51(42)81)29-34-30-64-36-14-12-11-13-35(34)36/h11-14,30-33,37-44,46-47,64,75-76H,6-10,15-29,58-62H2,1-5H3,(H,63,86)(H,65,77)(H,66,81)(H,67,78)(H,68,84)(H,69,79)(H,70,87)(H,71,85)(H,72,80)(H,73,83)(H,74,82)/t32-,33-,37+,38+,39?,40+,41+,42?,43+,44-,46?,47+/m1/s1
InChI key： HMFAJFRQKIAYTA-BUVXJNSYSA-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](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)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-Trp-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)-3-[(1R)-1-ヒドロキシエチル]-15-[(1H-インドール-3-イル)メチル]-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]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)-3-[(1R)-1-hydroxyethyl]-15-[(1H-indol-3-yl)methyl]-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]octanamide
Other name (3)：
  • N2-(Octanoyl-L-A2bu-L-Thr-L-A2bu-)cyclo(L-A2bu*-L-A2bu-D-Trp-L-Leu-L-A2bu-L-A2bu-L-Thr-)
  • [D-Trp6]-ポリミキシンB3
  • [D-Trp6]-Polymyxin B3
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