Chem
J-GLOBAL ID：200907003264423839
Nikkaji number：J1.713.340C
Gly-S-[[3-Carboxylato-4-[3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]phenyl]carbamoylmethyl]-Cys-Glu-His-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-Glu-His-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： C48H59N12[N+]O11[O-]S
Molecular formula furigana： C48-H59-N13-O12-S
Molecular weight： 1042.140
InChI：
InChI=1S/C48H59N13O12S/c1-60(2)27-8-11-30-37(18-27)73-38-19-28(61(3)4)9-12-31(38)42(30)29-10-7-25(16-32(29)46(69)70)55-40(63)23-74-22-36(56-39(62)20-49)45(68)57-33(13-14-41(64)65)43(66)59-35(17-26-21-52-24-54-26)44(67)58-34(47(71)72)6-5-15-53-48(50)51/h7-12,16,18-19,21,24,33-36H,5-6,13-15,17,20,22-23,49H2,1-4H3,(H12,50,51,52,53,54,56,57,58,59,62,64,65,66,67,68,69,70,71,72)/t33-,34-,35-,36-/m0/s1
InChI key：
TVIKFMIVPXCFFG-ZYADHFCISA-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](Cc4c[nH]cn4)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-Glu-His-Arg-OH
- 5-(2-{[(2R)-2-(2-アミノアセトアミド)-2-{[(1S)-1-{[(1S)-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}-2-(1H-イミダゾール-4-イル)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}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)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-3-carboxypropyl]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-His-Arg-OH
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