Chem
J-GLOBAL ID：200907081317709331
Nikkaji number：J1.713.348I
Gly-S-[[3-Carboxylato-4-[3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]phenyl]carbamoylmethyl]-Cys-Glu-Glu-His-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-Glu-His-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： C47H54N9[N+]O13[O-]S
Molecular formula furigana： C47-H54-N10-O14-S
Molecular weight： 1015.070
InChI：
InChI=1S/C47H54N10O14S/c1-56(2)26-6-9-29-36(17-26)71-37-18-27(57(3)4)7-10-30(37)42(29)28-8-5-24(15-31(28)46(67)68)51-39(59)22-72-21-35(52-38(58)19-48)45(66)54-32(11-13-40(60)61)43(64)53-33(12-14-41(62)63)44(65)55-34(47(69)70)16-25-20-49-23-50-25/h5-10,15,17-18,20,23,32-35H,11-14,16,19,21-22,48H2,1-4H3,(H9,49,50,52,53,54,55,58,60,61,62,63,64,65,66,67,68,69,70)/t32-,33-,34-,35-/m0/s1
InChI key：
UAWMQESPEBVZBW-BBACVFHCSA-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](CCC(=O)O)C(=O)N[C@@H](Cc4c[nH]cn4)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-Glu-His-OH
- 5-(2-{[(2R)-2-(2-アミノアセトアミド)-2-{[(1S)-3-カルボキシ-1-{[(1S)-3-カルボキシ-1-{[(1S)-1-カルボキシ-2-(1H-イミダゾール-4-イル)エチル]カルバモイル}プロピル]カルバモイル}プロピル]カルバモイル}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-(2-aminoacetamido)-2-{[(1S)-3-carboxy-1-{[(1S)-3-carboxy-1-{[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}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-Glu-Glu-His-OH
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