Chem
J-GLOBAL ID：200907046826670509
Nikkaji number：J576.949C
Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-Methyl-L-Tyr-L-Cit-L-Cys-NH2
Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-メチル-L-Tyr-L-Cit-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： C45H70N16O15S2
Molecular formula furigana： C45-H70-N16-O15-S2
Molecular weight： 1139.270
InChI：
InChI=1S/C45H70N16O15S2/c1-22(62)54-31(21-78)41(72)59-29(17-33(46)63)43(74)61-15-5-8-32(61)42(73)57-25(6-3-13-51-44(48)49)37(68)53-19-34(64)55-28(18-35(65)66)40(71)58-27(16-23-9-11-24(76-2)12-10-23)39(70)56-26(7-4-14-52-45(50)75)38(69)60-30(20-77)36(47)67/h9-12,25-32,77-78H,3-8,13-21H2,1-2H3,(H2,46,63)(H2,47,67)(H,53,68)(H,54,62)(H,55,64)(H,56,70)(H,57,73)(H,58,71)(H,59,72)(H,60,69)(H,65,66)(H4,48,49,51)(H3,50,52,75)/t25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChI key：
NDHJKHKHFPLVOF-ALERXTORSA-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(=O)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-L-Cit-L-Cys-NH2
- (3S)-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}-3-{[(1S)-1-{[(1S)-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}-4-(カルバモイルアミノ)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}プロパン酸
- (3S)-3-{2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-3-carbamoyl-2-[(2R)-2-acetamido-3-sulfanylpropanamido]propanoyl]pyrrolidin-2-yl]formamido}pentanamido]acetamido}-3-{[(1S)-1-{[(1S)-1-{[(1R)-1-carbamoyl-2-sulfanylethyl]carbamoyl}-4-(carbamoylamino)butyl]carbamoyl}-2-(4-methoxyphenyl)ethyl]carbamoyl}propanoic acid
- Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-Methyl-L-Tyr-L-Cit-L-Cys-NH2
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