Chem
J-GLOBAL ID:200907051543910612   Nikkaji number:J1.713.347K

Gly-S-[[3-Carboxylato-4-[3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]phenyl]carbamoylmethyl]-Cys-Glu-His-Glu-His-Glu-His-Glu-Lys-Glu-OH

Gly-S-[[3-カルボキシラト-4-[3-(ジメチルイミニオ)-6-(ジメチルアミノ)-3H-キサンテン-9-イル]フェニル]カルバモイルメチル]-Cys-Glu-His-Glu-His-Glu-His-Glu-Lys-Glu-OH
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: C80H101N20[N+]O25[O-]S
Molecular formula furigana: C80-H101-N21-O26-S
Molecular weight: 1804.870
InChI: InChI=1S/C80H101N21O26S/c1-100(2)44-9-12-47-60(29-44)127-61-30-45(101(3)4)10-13-48(61)69(47)46-11-8-40(25-49(46)79(123)124)89-63(103)36-128-35-59(90-62(102)31-82)78(122)95-54(17-22-67(110)111)74(118)99-58(28-43-34-85-39-88-43)77(121)94-53(16-21-66(108)109)73(117)98-57(27-42-33-84-38-87-42)76(120)93-52(15-20-65(106)107)72(116)97-56(26-41-32-83-37-86-41)75(119)92-51(14-19-64(104)105)71(115)91-50(7-5-6-24-81)70(114)96-55(80(125)126)18-23-68(112)113/h8-13,25,29-30,32-34,37-39,50-59H,5-7,14-24,26-28,31,35-36,81-82H2,1-4H3,(H20,83,84,85,86,87,88,90,91,92,93,94,95,96,97,98,99,102,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
InChI key: BCPKMBVQVWBOST-PVGXKDMPSA-N
SMILES: CN(C)c1ccc2c(c3ccc(NC(=O)CSC[C@H](NC(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc4c[nH]cn4)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc4c[nH]cn4)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc4c[nH]cn4)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc3oc2c1
Systematic name  (3):
  • Gly-S-[[3-カルボキシラト-4-[3-(ジメチルイミニオ)-6-(ジメチルアミノ)-3H-キサンテン-9-イル]フェニル]カルバモイルメチル]-Cys-Glu-His-Glu-His-Glu-His-Glu-Lys-Glu-OH
  • 5-(2-{[(2R)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-アミノ-1-{[(1S)-1,3-ジカルボキシプロピル]カルバモイル}ペンチル]カルバモイル}-3-カルボキシプロピル]カルバモイル}-2-(1H-イミダゾール-4-イル)エチル]カルバモイル}-3-カルボキシプロピル]カルバモイル}-2-(1H-イミダゾール-4-イル)エチル]カルバモイル}-3-カルボキシプロピル]カルバモイル}-2-(1H-イミダゾール-4-イル)エチル]カルバモイル}-3-カルボキシプロピル]カルバモイル}-2-(2-アミノアセトアミド)エチル]スルファニル}アセトアミド)-2-[6-(ジメチルアミノ)-3-(ジメチルイミニウミル)-3H-キサンテン-9-イル]ベンゾアート
  • 5-(2-{[(2R)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1,3-dicarboxypropyl]carbamoyl}pentyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-(2-aminoacetamido)ethyl]sulfanyl}acetamido)-2-[6-(dimethylamino)-3-(dimethyliminiumyl)-3H-xanthen-9-yl]benzoate
Other name (1):
  • Gly-S-[[3-Carboxylato-4-[3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]phenyl]carbamoylmethyl]-Cys-Glu-His-Glu-His-Glu-His-Glu-Lys-Glu-OH
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