Chem
J-GLOBAL ID：200907077730721008
Nikkaji number：J576.948E
Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-Methyl-L-Tyr-D-Arg-L-Cys-NH2
Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-メチル-L-Tyr-D-Arg-L-Cys-NH2
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： C45H71N17O14S2
Molecular formula furigana： C45-H71-N17-O14-S2
Molecular weight： 1138.290
InChI：
InChI=1S/C45H71N17O14S2/c1-22(63)55-31(21-78)41(73)60-29(17-33(46)64)43(75)62-15-5-8-32(62)42(74)58-25(6-3-13-52-44(48)49)37(69)54-19-34(65)56-28(18-35(66)67)40(72)59-27(16-23-9-11-24(76-2)12-10-23)39(71)57-26(7-4-14-53-45(50)51)38(70)61-30(20-77)36(47)68/h9-12,25-32,77-78H,3-8,13-21H2,1-2H3,(H2,46,64)(H2,47,68)(H,54,69)(H,55,63)(H,56,65)(H,57,71)(H,58,74)(H,59,72)(H,60,73)(H,61,70)(H,66,67)(H4,48,49,52)(H4,50,51,53)/t25-,26+,27-,28-,29-,30-,31-,32-/m0/s1
InChI key：
QVYRBHQJRMYNGZ-ZNILWFFHSA-N
SMILES：
COc1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N)cc1
Systematic name (3)：
- Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-メチル-L-Tyr-D-Arg-L-Cys-NH2
- (3S)-3-{[(1S)-1-{[(1R)-4-カルバムイミドアミド-1-{[(1R)-1-カルバモイル-2-スルファニルエチル]カルバモイル}ブチル]カルバモイル}-2-(4-メトキシフェニル)エチル]カルバモイル}-3-{2-[(2S)-5-カルバムイミドアミド-2-{[(2S)-1-[(2S)-3-カルバモイル-2-[(2R)-2-アセトアミド-3-スルファニルプロパンアミド]プロパノイル]ピロリジン-2-イル]ホルムアミド}ペンタンアミド]アセトアミド}プロパン酸
- (3S)-3-{[(1S)-1-{[(1R)-4-carbamimidamido-1-{[(1R)-1-carbamoyl-2-sulfanylethyl]carbamoyl}butyl]carbamoyl}-2-(4-methoxyphenyl)ethyl]carbamoyl}-3-{2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-3-carbamoyl-2-[(2R)-2-acetamido-3-sulfanylpropanamido]propanoyl]pyrrolidin-2-yl]formamido}pentanamido]acetamido}propanoic acid
- Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-Methyl-L-Tyr-D-Arg-L-Cys-NH2
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