Chem
J-GLOBAL ID:200907026027073807   Nikkaji number:J584.166F

[D-Pro9,trans-β-benzyl-Pro10,Trp11]substance P

[D-Pro9,trans-β-ベンジル-Pro10,Trp11]サブスタンスP
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: C78H105N19O13
Molecular formula furigana: C78-H105-N19-O13
Molecular weight: 1516.818
InChI: InChI=1S/C78H105N19O13/c79-36-13-12-27-57(90-72(105)61-28-15-38-94(61)74(107)53(80)25-14-37-86-78(84)85)75(108)95-39-16-29-62(95)71(104)89-56(32-34-65(82)99)68(101)88-55(31-33-64(81)98)69(102)92-59(43-48-20-6-2-7-21-48)70(103)93-60(44-49-22-8-3-9-23-49)76(109)96-40-17-30-63(96)77(110)97-41-35-50(42-47-18-4-1-5-19-47)66(97)73(106)91-58(67(83)100)45-51-46-87-54-26-11-10-24-52(51)54/h1-11,18-24,26,46,50,53,55-63,66,87H,12-17,25,27-45,79-80H2,(H2,81,98)(H2,82,99)(H2,83,100)(H,88,101)(H,89,104)(H,90,105)(H,91,106)(H,92,102)(H,93,103)(H4,84,85,86)/t50-,53+,55+,56+,57+,58+,59+,60+,61+,62+,63-,66+/m1/s1
InChI key: BVFFMEGUHCQFCU-NJZXHYKNSA-N
SMILES: NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N1CC[C@H](Cc2ccccc2)[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N
Systematic name  (3):
  • L-Arg-L-Pro-L-Lys-L-Pro-L-Gln-L-Gln-L-Phe-L-Phe-D-Pro-3β-ベンジル-L-Pro-L-Trp-NH2
  • (2S)-2-{[(2S)-1-[(2S)-6-アミノ-2-{[(2S)-1-[(2S)-2-アミノ-5-カルバムイミドアミドペンタノイル]ピロリジン-2-イル]ホルムアミド}ヘキサノイル]ピロリジン-2-イル]ホルムアミド}-N-[(1S)-1-{[(1S)-1-{[(2S)-1-[(2R)-2-[(2S,3S)-3-ベンジル-2-{[(1S)-1-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}ピロリジン-1-カルボニル]ピロリジン-1-イル]-1-オキソ-3-フェニルプロパン-2-イル]カルバモイル}-2-フェニルエチル]カルバモイル}-3-カルバモイルプロピル]ペンタンジアミド
  • (2S)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(2S)-1-[(2R)-2-[(2S,3S)-3-benzyl-2-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}-3-carbamoylpropyl]pentanediamide
Other name (3):
  • [D-Pro9,trans-β-ベンジル-Pro10,Trp11]サブスタンスP
  • [D-Pro9,trans-β-benzyl-Pro10,Trp11]substance P
  • L-Arg-L-Pro-L-Lys-L-Pro-L-Gln-L-Gln-L-Phe-L-Phe-D-Pro-3β-Benzyl-L-Pro-L-Trp-NH2
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