Chem
J-GLOBAL ID：201407024659098217   Nikkaji number：J3.220.720K

Linaclotide

リナクロチド
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： C59H79N15O21S6
Molecular formula furigana： C59-H79-N15-O21-S6
Molecular weight： 1526.730
InChI： InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35?,36-,37?,38-,39-,40-,41-,42-,46-/m0/s1
InChI key： KXGCNMMJRFDFNR-BTTFPFOSSA-N
SMILES： C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)NC(CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
Systematic name  (4)：
  • Cys(1)-Cys(2)-Glu-Tyr-Cys(3)-Cys(1)-Asn-Pro-Ala-Cys(2)-Thr-Gly-Cys(3)-Tyr-OH
  • L-Cys(1)-L-Cys(2)-L-Glu-L-Tyr-L-Cys(3)-L-Cys(1)-L-Asn-L-Pro-L-Ala-L-Cys(2)-L-Thr-Gly-L-Cys(3)-L-Tyr-OH
  • (2S)-2-{[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-アミノ-13-(カルバモイルメチル)-27-(2-カルボキシエチル)-44-[(1R)-1-ヒドロキシエチル]-30-[(4-ヒドロキシフェニル)メチル]-4-メチル-3,6,12,15,22,25,28,31,40,43,46,51-ドデカオキソ-18,19,35,36,48,49-ヘキサチア-2,5,11,14,23,26,29,32,39,42,45,52-ドデカアザテトラシクロ[22.22.4.216,33.07,11]ドペンタコンタン-38-イル]ホルムアミド}-3-(4-ヒドロキシフェニル)プロパン酸
  • (2S)-2-{[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(carbamoylmethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecaazatetracyclo[22.22.4.216,33.07,11]dopentacontan-38-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid
Other name (4)：
  • リナクロチド
  • Linaclotide
  • リンゼス
  • Linzess
CAS registry number： 851199-59-2
Application (2)：
purgative ,  gastrointestinal drug
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