Chem
J-GLOBAL ID：200907014006354700
Nikkaji number：J1.713.337C
Gly-S-[[3-Carboxylato-4-[3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]phenyl]carbamoylmethyl]-Cys-Tyr-Lys-Arg-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-Arg-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： C52H66N11[N+]O10[O-]S
Molecular formula furigana： C52-H66-N12-O11-S
Molecular weight： 1067.230
InChI：
InChI=1S/C52H66N12O11S/c1-63(2)31-13-18-35-42(24-31)75-43-25-32(64(3)4)14-19-36(43)46(35)34-17-12-30(23-37(34)50(71)72)58-45(67)28-76-27-41(59-44(66)26-54)49(70)62-40(22-29-10-15-33(65)16-11-29)48(69)60-38(8-5-6-20-53)47(68)61-39(51(73)74)9-7-21-57-52(55)56/h10-19,23-25,38-41H,5-9,20-22,26-28,53-54H2,1-4H3,(H11,55,56,57,59,60,61,62,65,66,68,69,70,71,72,73,74)/t38-,39-,40-,41-/m0/s1
InChI key：
LMACBIGUALPOIW-MFDNGWNGSA-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](CCCNC(=N)N)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-Arg-OH
- 5-(2-{[(2R)-2-{[(1S)-1-{[(1S)-5-アミノ-1-{[(1S)-4-カルバムイミドアミド-1-カルボキシブチル]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)-4-carbamimidamido-1-carboxybutyl]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-Arg-OH
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