Chem
J-GLOBAL ID:200907090703239578   Nikkaji number:J1.713.333K

Gly-S-[[3-Carboxylato-4-[3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]phenyl]carbamoylmethyl]-Cys-Glu-Tyr-Tyr-Lys-Lys-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-Tyr-Tyr-Lys-Lys-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: C66H82N11[N+]O15[O-]S
Molecular formula furigana: C66-H82-N12-O16-S
Molecular weight: 1331.510
InChI: InChI=1S/C66H82N12O16S/c1-77(2)40-16-23-45-54(32-40)94-55-33-41(78(3)4)17-24-46(55)59(45)44-22-15-39(31-47(44)65(90)91)70-57(82)36-95-35-53(71-56(81)34-69)64(89)73-49(25-26-58(83)84)61(86)75-52(30-38-13-20-43(80)21-14-38)63(88)76-51(29-37-11-18-42(79)19-12-37)62(87)72-48(9-5-7-27-67)60(85)74-50(66(92)93)10-6-8-28-68/h11-24,31-33,48-53H,5-10,25-30,34-36,67-69H2,1-4H3,(H11,71,72,73,74,75,76,79,80,81,83,84,85,86,87,88,89,90,91,92,93)/t48-,49-,50-,51-,52-,53-/m0/s1
InChI key: MLNZOJGDGHQBHJ-PEEMADJISA-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](Cc4ccc(O)cc4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)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-Tyr-Tyr-Lys-Lys-OH
  • 5-(2-{[(2R)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-アミノ-1-{[(1S)-5-アミノ-1-カルボキシペンチル]カルバモイル}ペンチル]カルバモイル}-2-(4-ヒドロキシフェニル)エチル]カルバモイル}-2-(4-ヒドロキシフェニル)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)-5-amino-1-{[(1S)-5-amino-1-carboxypentyl]carbamoyl}pentyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)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-Tyr-Tyr-Lys-Lys-OH
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