Chem
J-GLOBAL ID:200907033057276482   Nikkaji number:J2.130.159K

N-(4-Sulfophenylthiocarbamoyl)-Val-Glu-Ala-Asp-Ile-Ala-Gly-His-Gly-Gln-Glu-Val-Leu-Ile-Arg-OH

N-(4-スルホフェニルチオカルバモイル)-Val-Glu-Ala-Asp-Ile-Ala-Gly-His-Gly-Gln-Glu-Val-Leu-Ile-Arg-OH
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: C76H120N22O26S2
Molecular formula furigana: C76-H120-N22-O26-S2
Molecular weight: 1822.040
InChI: InChI=1S/C76H120N22O26S2/c1-13-38(9)60(96-69(115)51(30-57(106)107)93-63(109)41(12)85-65(111)46(22-25-55(102)103)91-71(117)59(37(7)8)98-76(125)87-42-17-19-44(20-18-42)126(122,123)124)72(118)86-40(11)62(108)82-32-54(101)89-50(29-43-31-80-34-84-43)64(110)83-33-53(100)88-45(21-24-52(77)99)66(112)90-47(23-26-56(104)105)67(113)95-58(36(5)6)70(116)94-49(28-35(3)4)68(114)97-61(39(10)14-2)73(119)92-48(74(120)121)16-15-27-81-75(78)79/h17-20,31,34-41,45-51,58-61H,13-16,21-30,32-33H2,1-12H3,(H2,77,99)(H,80,84)(H,82,108)(H,83,110)(H,85,111)(H,86,118)(H,88,100)(H,89,101)(H,90,112)(H,91,117)(H,92,119)(H,93,109)(H,94,116)(H,95,113)(H,96,115)(H,97,114)(H,102,103)(H,104,105)(H,106,107)(H,120,121)(H4,78,79,81)(H2,87,98,125)(H,122,123,124)/t38-,39-,40-,41-,45-,46-,47-,48-,49-,50-,51-,58-,59-,60-,61-/m0/s1
InChI key: SAJJVOHTHBYKGC-GRBPTWROSA-N
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=S)Nc1ccc(cc1)S(=O)(=O)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Systematic name  (3):
  • N-(4-スルホフェニルチオカルバモイル)-Val-Glu-Ala-Asp-Ile-Ala-Gly-His-Gly-Gln-Glu-Val-Leu-Ile-Arg-OH
  • (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[({[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-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-メチルブチル]カルバモイル}-3-メチルブチル]カルバモイル}-2-メチルプロピル]カルバモイル}-3-カルボキシプロピル]カルバモイル}-3-カルバモイルプロピル]カルバモイル}メチル)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}メチル)カルバモイル]エチル]カルバモイル}-2-メチルブチル]カルバモイル}-2-カルボキシエチル]カルバモイル}エチル]カルバモイル}-4-[(2S)-3-メチル-2-{[(4-スルホフェニル)カルバモチオイル]アミノ}ブタンアミド]ブタン酸
  • (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[({[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}methyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-carboxyethyl]carbamoyl}ethyl]carbamoyl}-4-[(2S)-3-methyl-2-{[(4-sulfophenyl)carbamothioyl]amino}butanamido]butanoic acid
Other name (1):
  • N-(4-Sulfophenylthiocarbamoyl)-Val-Glu-Ala-Asp-Ile-Ala-Gly-His-Gly-Gln-Glu-Val-Leu-Ile-Arg-OH
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