Chem
J-GLOBAL ID：200907054939179545
Nikkaji number：J576.950G
Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-Methyl-L-Tyr-L-Leu-L-Cys-NH2
Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-メチル-L-Tyr-L-Leu-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： C45H70N14O14S2
Molecular formula furigana： C45-H70-N14-O14-S2
Molecular weight： 1095.260
InChI：
InChI=1S/C45H70N14O14S2/c1-22(2)15-27(39(67)58-31(20-74)37(47)65)55-40(68)28(16-24-9-11-25(73-4)12-10-24)56-41(69)29(18-36(63)64)53-35(62)19-51-38(66)26(7-5-13-50-45(48)49)54-43(71)33-8-6-14-59(33)44(72)30(17-34(46)61)57-42(70)32(21-75)52-23(3)60/h9-12,22,26-33,74-75H,5-8,13-21H2,1-4H3,(H2,46,61)(H2,47,65)(H,51,66)(H,52,60)(H,53,62)(H,54,71)(H,55,68)(H,56,69)(H,57,70)(H,58,67)(H,63,64)(H4,48,49,50)/t26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChI key：
YHWAZOGNDZTCNL-DKTXOJPGSA-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](CC(C)C)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-Leu-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}-3-メチルブチル]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}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}-3-methylbutyl]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-Leu-L-Cys-NH2
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