Chem
J-GLOBAL ID：201707008815620112
Nikkaji number：J3.598.585I
JAL-TA9
JAL-TA9
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： C48H75N13O12S
Molecular formula furigana： C48-H75-N13-O12-S
Molecular weight： 1058.270
InChI：
InChI=1S/C48H75N13O12S/c1-4-28(2)40(47(72)73)61-45(70)35(19-22-74-3)60-44(69)34(14-10-21-53-48(51)52)59-46(71)36(24-29-11-6-5-7-12-29)56-38(64)25-55-43(68)37(27-62)57-39(65)26-54-42(67)33(13-8-9-20-49)58-41(66)32(50)23-30-15-17-31(63)18-16-30/h5-7,11-12,15-18,28,32-37,40,62-63H,4,8-10,13-14,19-27,49-50H2,1-3H3,(H,54,67)(H,55,68)(H,56,64)(H,57,65)(H,58,66)(H,59,71)(H,60,69)(H,61,70)(H,72,73)(H4,51,52,53)/t28-,32-,33-,34-,35-,36-,37-,40-/m0/s1
InChI key：
XEJPZBFHSVDGEK-MEVQUHMGSA-N
SMILES：
CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
Systematic name (4)：
- L-Tyr-L-Lys-Gly-L-Ser-Gly-L-Phe-L-Arg-L-Met-L-Ile-OH
- Tyr-Lys-Gly-Ser-Gly-Phe-Arg-Met-Ile-OH
- (2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-6-アミノ-2-[(2S)-2-アミノ-3-(4-ヒドロキシフェニル)プロパンアミド]ヘキサンアミド]アセトアミド}-3-ヒドロキシプロパンアミド]アセトアミド}-3-フェニルプロパンアミド]-5-カルバムイミドアミドペンタンアミド]-4-(メチルスルファニル)ブタンアミド]-3-メチルペンタン酸
- (2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]hexanamido]acetamido}-3-hydroxypropanamido]acetamido}-3-phenylpropanamido]-5-carbamimidamidopentanamido]-4-(methylsulfanyl)butanamido]-3-methylpentanoic acid
- JAL-TA-9
- JAL-TA9
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