Chem
J-GLOBAL ID：200907049965648029
Nikkaji number：J1.713.335G
Nε-Gly-Lys-S-[[3-Carboxylato-4-[3-(dimethyliminio)-6-(dimethylamino)-3H-xanthene-9-yl]phenyl]carbamoylmethyl]-Cys-Lys-Nε-Gly-Lys-Glu-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-Lys-Nε-Gly-Lys-Glu-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： C56H79N12[N+]O13[O-]S
Molecular formula furigana： C56-H79-N13-O14-S
Molecular weight： 1190.390
InChI：
InChI=1S/C56H79N13O14S/c1-68(2)33-15-18-36-44(26-33)83-45-27-34(69(3)4)16-19-37(45)50(36)35-17-14-32(25-38(35)55(79)80)63-48(72)31-84-30-43(67-51(75)39(60)11-6-9-23-61-46(70)28-58)54(78)65-40(12-5-8-22-57)52(76)64-41(13-7-10-24-62-47(71)29-59)53(77)66-42(56(81)82)20-21-49(73)74/h14-19,25-27,39-43H,5-13,20-24,28-31,57-60H2,1-4H3,(H9,61,62,64,65,66,67,70,71,73,74,75,76,77,78,79,80,81,82)/t39-,40-,41-,42-,43-/m0/s1
InChI key：
YCYSGOHKHINPOH-ZSDKEGLESA-N
SMILES：
CN(C)c1ccc2c(c3ccc(NC(=O)CSC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CN)C(=O)N[C@@H](CCC(=O)O)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-Lys-Nε-Gly-Lys-Glu-OH
- 5-(2-{[(2R)-2-{[(1S)-5-アミノ-1-{[(1S)-5-(2-アミノアセトアミド)-1-{[(1S)-1,3-ジカルボキシプロピル]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-[(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)-5-amino-1-{[(1S)-5-(2-aminoacetamido)-1-{[(1S)-1,3-dicarboxypropyl]carbamoyl}pentyl]carbamoyl}pentyl]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-Lys-Nε-Gly-Lys-Glu-OH
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