Chem
J-GLOBAL ID：200907054057348898
Nikkaji number：J1.713.332B
Nε-Gly-Lys-S-[[3-Carboxylato-4-[3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]phenyl]carbamoylmethyl]-Cys-Glu-Nε-Gly-Lys-Tyr-Tyr-Tyr-Lys-Lys-Tyr-Tyr-OH
Nε-Gly-Lys-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-Nε-Gly-Lys-Tyr-Tyr-Tyr-Lys-Lys-Tyr-Tyr-OH
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
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
Molecular formula： C107H136N19[N+]O24[O-]S
Molecular formula furigana： C107-H136-N20-O25-S
Molecular weight： 2134.440
InChI：
InChI=1S/C107H136N20O25S/c1-126(2)67-28-41-75-89(55-67)152-90-56-68(127(3)4)29-42-76(90)95(75)74-40-27-66(54-77(74)106(148)149)115-93(135)60-153-59-88(125-96(138)78(112)13-7-11-47-113-91(133)57-110)105(147)119-82(43-44-94(136)137)100(142)117-81(16-8-12-48-114-92(134)58-111)99(141)120-84(50-62-19-32-70(129)33-20-62)102(144)123-85(51-63-21-34-71(130)35-22-63)103(145)122-83(49-61-17-30-69(128)31-18-61)101(143)118-79(14-5-9-45-108)97(139)116-80(15-6-10-46-109)98(140)121-86(52-64-23-36-72(131)37-24-64)104(146)124-87(107(150)151)53-65-25-38-73(132)39-26-65/h17-42,54-56,78-88H,5-16,43-53,57-60,108-112H2,1-4H3,(H20,113,114,116,117,118,119,120,121,122,123,124,125,128,129,130,131,132,133,134,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151)/t78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m0/s1
InChI key：
ZJUZNQJIBXPJDL-DAPACEAWSA-N
SMILES：
CN(C)c1ccc2c(c3ccc(NC(=O)CSC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CN)C(=O)N[C@@H](Cc4ccc(O)cc4)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)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc3oc2c1
Systematic name (3)：
- Nε-Gly-Lys-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-Nε-Gly-Lys-Tyr-Tyr-Tyr-Lys-Lys-Tyr-Tyr-OH
- 5-(2-{[(2R)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-アミノ-1-{[(1S)-5-アミノ-1-{[(1S)-1-{[(1S)-1-カルボキシ-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}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}-2-(4-ヒドロキシフェニル)エチル]カルバモイル}-5-(2-アミノアセトアミド)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-[(2S)-2-アミノ-6-(2-アミノアセトアミド)ヘキサンアミド]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)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-5-(2-aminoacetamido)pentyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-[(2S)-2-amino-6-(2-aminoacetamido)hexanamido]ethyl]sulfanyl}acetamido)-2-[6-(dimethylamino)-3-(dimethyliminiumyl)-3H-xanthen-9-yl]benzoate
- Nε-Gly-Lys-S-[[3-Carboxylato-4-[3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]phenyl]carbamoylmethyl]-Cys-Glu-Nε-Gly-Lys-Tyr-Tyr-Tyr-Lys-Lys-Tyr-Tyr-OH
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