Chem
J-GLOBAL ID：200907062019784741
Nikkaji number：J1.713.325J
Gly-S-[[3-Carboxylato-4-[3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]phenyl]carbamoylmethyl]-Cys-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-Tyr-Lys-Lys-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： C52H66N9[N+]O10[O-]S
Molecular formula furigana： C52-H66-N10-O11-S
Molecular weight： 1039.220
InChI：
InChI=1S/C52H66N10O11S/c1-61(2)32-14-19-36-43(25-32)73-44-26-33(62(3)4)15-20-37(44)47(36)35-18-13-31(24-38(35)51(69)70)56-46(65)29-74-28-42(57-45(64)27-55)50(68)60-41(23-30-11-16-34(63)17-12-30)49(67)58-39(9-5-7-21-53)48(66)59-40(52(71)72)10-6-8-22-54/h11-20,24-26,39-42H,5-10,21-23,27-29,53-55H2,1-4H3,(H7,57,58,59,60,63,64,66,67,68,69,70,71,72)/t39-,40-,41-,42-/m0/s1
InChI key：
LTGSDXRELADCAB-IWWWZYECSA-N
SMILES：
CN(C)c1ccc2c(c3ccc(NC(=O)CSC[C@H](NC(=O)CN)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-Tyr-Lys-Lys-OH
- 5-(2-{[(2R)-2-{[(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-(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)-5-amino-1-{[(1S)-5-amino-1-carboxypentyl]carbamoyl}pentyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(2-aminoacetamido)ethyl]sulfanyl}acetamido)-2-[6-(dimethylamino)-3-(dimethyliminiumyl)-3H-xanthen-9-yl]benzoate
- Gly-S-[[3-Carboxylato-4-[3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]phenyl]carbamoylmethyl]-Cys-Tyr-Lys-Lys-OH
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