Chem
J-GLOBAL ID:200907001346836560   Nikkaji number:J1.876.862C

[(Gly-L-Asp-L-Ser-L-Ala-L-Trp-L-His-L-Leu-Gly-L-Glu-L-Leu-L-Val-L-Trp-L-Ser-L-Thr-)Amino]thioacetic acid S-(3-amino-3-oxopropyl) ester

[(Gly-L-Asp-L-Ser-L-Ala-L-Trp-L-His-L-Leu-Gly-L-Glu-L-Leu-L-Val-L-Trp-L-Ser-L-Thr-)アミノ]チオ酢酸S-(3-アミノ-3-オキソプロピル)
Substance type:
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
Molecular formula: C76H108N20O23S
Molecular formula furigana: C76-H108-N20-O23-S
Molecular weight: 1701.880
InChI: InChI=1S/C76H108N20O23S/c1-36(2)21-49(89-70(113)53(25-43-30-79-35-84-43)91-68(111)51(23-41-28-80-46-15-11-9-13-44(41)46)88-65(108)39(7)85-73(116)55(33-97)93-71(114)54(26-61(105)106)87-58(101)27-77)66(109)82-31-59(102)86-48(17-18-60(103)104)67(110)90-50(22-37(3)4)72(115)95-63(38(5)6)76(119)92-52(24-42-29-81-47-16-12-10-14-45(42)47)69(112)94-56(34-98)74(117)96-64(40(8)99)75(118)83-32-62(107)120-20-19-57(78)100/h9-16,28-30,35-40,48-56,63-64,80-81,97-99H,17-27,31-34,77H2,1-8H3,(H2,78,100)(H,79,84)(H,82,109)(H,83,118)(H,85,116)(H,86,102)(H,87,101)(H,88,108)(H,89,113)(H,90,110)(H,91,111)(H,92,119)(H,93,114)(H,94,112)(H,95,115)(H,96,117)(H,103,104)(H,105,106)/t39-,40+,48-,49-,50-,51-,52-,53-,54-,55-,56-,63-,64-/m0/s1
InChI key: PJYSLUBZTGKVOA-GSGNFMBCSA-N
SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)SCCC(=O)N
Systematic name  (3):
  • [(Gly-L-Asp-L-Ser-L-Ala-L-Trp-L-His-L-Leu-Gly-L-Glu-L-Leu-L-Val-L-Trp-L-Ser-L-Thr-)アミノ]チオ酢酸S-(3-アミノ-3-オキソプロピル)
  • (4S)-4-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-アミノアセトアミド)-3-カルボキシプロパンアミド]-3-ヒドロキシプロパンアミド]プロパンアミド]-3-(1H-インドール-3-イル)プロパンアミド]-3-(1H-イミダゾール-4-イル)プロパンアミド]-4-メチルペンタンアミド]アセトアミド}-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-({2-[(2-カルバモイルエチル)スルファニル]-2-オキソエチル}カルバモイル)-2-ヒドロキシプロピル]カルバモイル}-2-ヒドロキシエチル]カルバモイル}-2-(1H-インドール-3-イル)エチル]カルバモイル}-2-メチルプロピル]カルバモイル}-3-メチルブチル]カルバモイル}ブタン酸
  • (4S)-4-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-carboxypropanamido]-3-hydroxypropanamido]propanamido]-3-(1H-indol-3-yl)propanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido]acetamido}-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-({2-[(2-carbamoylethyl)sulfanyl]-2-oxoethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}butanoic acid
Other name (1):
  • [(Gly-L-Asp-L-Ser-L-Ala-L-Trp-L-His-L-Leu-Gly-L-Glu-L-Leu-L-Val-L-Trp-L-Ser-L-Thr-)Amino]thioacetic acid S-(3-amino-3-oxopropyl) ester
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