Chem
J-GLOBAL ID：200907017180934170   Nikkaji number：J2.160.731B

Chignolin

キグノリン
Substance type：
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
Molecular formula： C48H63N11O18
Molecular formula furigana： C48-H63-N11-O18
Molecular weight： 1082.091
InChI： InChI=1S/C48H63N11O18/c1-23(60)40(46(75)51-21-36(64)57-41(24(2)61)47(76)55-32(42(71)52-22-39(69)70)17-26-20-50-29-7-4-3-6-28(26)29)58-43(72)30(13-14-37(65)66)54-45(74)34-8-5-15-59(34)48(77)33(18-38(67)68)56-44(73)31(53-35(63)19-49)16-25-9-11-27(62)12-10-25/h3-4,6-7,9-12,20,23-24,30-34,40-41,50,60-62H,5,8,13-19,21-22,49H2,1-2H3,(H,51,75)(H,52,71)(H,53,63)(H,54,74)(H,55,76)(H,56,73)(H,57,64)(H,58,72)(H,65,66)(H,67,68)(H,69,70)/t23-,24-,30+,31+,32+,33+,34+,40+,41+/m1/s1
InChI key： YYYJTUAEGPSBSQ-GZCAAYOFSA-N
SMILES： C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
Systematic name  (3)：
  • Gly-L-Tyr-L-Asp-L-Pro-L-Glu-L-Thr-Gly-L-Thr-L-Trp-Gly-OH
  • (4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-(2-アミノアセトアミド)-3-(4-ヒドロキシフェニル)プロパンアミド]-3-カルボキシプロパノイル]ピロリジン-2-イル]ホルムアミド}-4-{[(1S,2R)-1-[({[(1S,2R)-1-{[(1S)-1-[(カルボキシメチル)カルバモイル]-2-(1H-インドール-3-イル)エチル]カルバモイル}-2-ヒドロキシプロピル]カルバモイル}メチル)カルバモイル]-2-ヒドロキシプロピル]カルバモイル}ブタン酸
  • (4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-4-{[(1S,2R)-1-[({[(1S,2R)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}butanoic acid
Other name (2)：
  • Chignolin
  • キグノリン
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