Chem
J-GLOBAL ID：200907093265622249
Nikkaji number：J576.946I
Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-Methyl-L-Tyr-L-Glu-L-Cys-NH2
Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-メチル-L-Tyr-L-Glu-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： C44H66N14O16S2
Molecular formula furigana： C44-H66-N14-O16-S2
Molecular weight： 1111.210
InChI：
InChI=1S/C44H66N14O16S2/c1-21(59)51-30(20-76)41(71)56-28(16-32(45)60)43(73)58-14-4-6-31(58)42(72)54-24(5-3-13-49-44(47)48)37(67)50-18-33(61)52-27(17-35(64)65)40(70)55-26(15-22-7-9-23(74-2)10-8-22)39(69)53-25(11-12-34(62)63)38(68)57-29(19-75)36(46)66/h7-10,24-31,75-76H,3-6,11-20H2,1-2H3,(H2,45,60)(H2,46,66)(H,50,67)(H,51,59)(H,52,61)(H,53,69)(H,54,72)(H,55,70)(H,56,71)(H,57,68)(H,62,63)(H,64,65)(H4,47,48,49)/t24-,25-,26-,27-,28-,29-,30-,31-/m0/s1
InChI key：
LIXRCOCKGBRUGO-NLXVKQHPSA-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](CCC(=O)O)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-L-Glu-L-Cys-NH2
- (4S)-4-[(2S)-2-[(2S)-2-{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}-3-カルボキシプロパンアミド]-3-(4-メトキシフェニル)プロパンアミド]-4-{[(1R)-1-カルバモイル-2-スルファニルエチル]カルバモイル}ブタン酸
- (4S)-4-[(2S)-2-[(2S)-2-{2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-3-carbamoyl-2-[(2R)-2-acetamido-3-sulfanylpropanamido]propanoyl]pyrrolidin-2-yl]formamido}pentanamido]acetamido}-3-carboxypropanamido]-3-(4-methoxyphenyl)propanamido]-4-{[(1R)-1-carbamoyl-2-sulfanylethyl]carbamoyl}butanoic acid
- Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-Methyl-L-Tyr-L-Glu-L-Cys-NH2
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