Chem
J-GLOBAL ID：200907038901167599
Nikkaji number：J576.940J
Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-Ethyl-L-Tyr-L-Arg-L-Cys-NH2
Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-エチル-L-Tyr-L-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： C46H73N17O14S2
Molecular formula furigana： C46-H73-N17-O14-S2
Molecular weight： 1152.320
InChI：
InChI=1S/C46H73N17O14S2/c1-3-77-25-12-10-24(11-13-25)17-28(40(72)58-27(8-5-15-54-46(51)52)39(71)62-31(21-78)37(48)69)60-41(73)29(19-36(67)68)57-35(66)20-55-38(70)26(7-4-14-53-45(49)50)59-43(75)33-9-6-16-63(33)44(76)30(18-34(47)65)61-42(74)32(22-79)56-23(2)64/h10-13,26-33,78-79H,3-9,14-22H2,1-2H3,(H2,47,65)(H2,48,69)(H,55,70)(H,56,64)(H,57,66)(H,58,72)(H,59,75)(H,60,73)(H,61,74)(H,62,71)(H,67,68)(H4,49,50,53)(H4,51,52,54)/t26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChI key：
JIXPDGROOATOLC-DKTXOJPGSA-N
SMILES：
CCOc1ccc(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-エチル-L-Tyr-L-Arg-L-Cys-NH2
- (3S)-3-{[(1S)-1-{[(1S)-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-エトキシフェニル)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-{[(1S)-4-carbamimidamido-1-{[(1R)-1-carbamoyl-2-sulfanylethyl]carbamoyl}butyl]carbamoyl}-2-(4-ethoxyphenyl)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-Ethyl-L-Tyr-L-Arg-L-Cys-NH2
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