Chem
J-GLOBAL ID：200907008065855179
Nikkaji number：J576.945K
Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-Methyl-L-Tyr-L-Lys-L-Cys-NH2
Ac-L-Cys-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-メチル-L-Tyr-L-Lys-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： C45H71N15O14S2
Molecular formula furigana： C45-H71-N15-O14-S2
Molecular weight： 1110.270
InChI：
InChI=1S/C45H71N15O14S2/c1-23(61)53-32(22-76)42(71)58-30(18-34(47)62)44(73)60-16-6-9-33(60)43(72)56-26(8-5-15-51-45(49)50)38(67)52-20-35(63)54-29(19-36(64)65)41(70)57-28(17-24-10-12-25(74-2)13-11-24)40(69)55-27(7-3-4-14-46)39(68)59-31(21-75)37(48)66/h10-13,26-33,75-76H,3-9,14-22,46H2,1-2H3,(H2,47,62)(H2,48,66)(H,52,67)(H,53,61)(H,54,63)(H,55,69)(H,56,72)(H,57,70)(H,58,71)(H,59,68)(H,64,65)(H4,49,50,51)/t26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChI key：
OTGUUCXPSRWEST-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](CCCCN)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-Lys-L-Cys-NH2
- (3S)-3-{[(1S)-1-{[(1S)-5-アミノ-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}ペンチル]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-{[(1S)-5-amino-1-{[(1R)-1-carbamoyl-2-sulfanylethyl]carbamoyl}pentyl]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-L-Lys-L-Cys-NH2
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