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    Minigastrin

    DIGITAL CONTENT

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    2D Structure
    Also known as: Gastrin-14, 22-34-gastrin, Gastrin tetradecapeptide, Gastrin (21-34), 60748-07-4, Gastrin 14
    Molecular Formula
    C85H109N17O27S
    Molecular Weight
    1832.9  g/mol
    InChI Key
    SSBRJDBGIVUNDK-QOGDCIHTSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C85H109N17O27S/c1-43(2)34-62(101-75(119)52(86)37-47-40-88-53-16-10-8-14-50(47)53)83(127)97-59(26-31-71(113)114)81(125)96-58(25-30-70(111)112)80(124)95-57(24-29-69(109)110)79(123)94-56(23-28-68(107)108)78(122)93-55(22-27-67(105)106)77(121)91-44(3)74(118)100-63(36-46-18-20-49(103)21-19-46)76(120)90-42-66(104)92-64(38-48-41-89-54-17-11-9-15-51(48)54)84(128)98-60(32-33-130-4)82(126)102-65(39-72(115)116)85(129)99-61(73(87)117)35-45-12-6-5-7-13-45/h5-21,40-41,43-44,52,55-65,88-89,103H,22-39,42,86H2,1-4H3,(H2,87,117)(H,90,120)(H,91,121)(H,92,104)(H,93,122)(H,94,123)(H,95,124)(H,96,125)(H,97,127)(H,98,128)(H,99,129)(H,100,118)(H,101,119)(H,102,126)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t44-,52-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1
    2.1.3 InChI Key
    SSBRJDBGIVUNDK-QOGDCIHTSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)N
    2.1.5 Isomeric SMILES
    C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Gastrin (21-34)

    2. Gastrin 14

    3. Gastrin Tetradecapeptide

    4. Gastrin-14

    5. Shg14ns

    2.2.2 Depositor-Supplied Synonyms

    1. Gastrin-14

    2. 22-34-gastrin

    3. Gastrin Tetradecapeptide

    4. Gastrin (21-34)

    5. 60748-07-4

    6. Gastrin 14

    7. Shg14ns

    8. Gastrin-i-(4-17)

    9. Gtpl8411

    10. Bdbm82231

    11. Chebi:75451

    12. Dtxsid301028769

    13. Einecs 274-791-8

    14. 21-34-gastrin I (pig), 22-l-leucine-

    15. Q27145320

    16. Trp-leu-glu-glu-glu-glu-glu-ala-tyr-gly-trp-met-asp-phe

    17. L-tryptophyl-l-leucyl-l-alpha-glutamyl-l-alpha-glutamyl-l-alpha-glutamyl-l-alpha-glutamyl-l-alpha-glutamyl-l-alanyl-l-tyrosylglycyl-l-tryptophyl-l-methionyl-l-alpha-aspartyl-l-phenylalanine

    2.3 Create Date
    2012-07-07
    3 Chemical and Physical Properties
    Molecular Weight 1832.9 g/mol
    Molecular Formula C85H109N17O27S
    XLogP3-2.6
    Hydrogen Bond Donor Count24
    Hydrogen Bond Acceptor Count29
    Rotatable Bond Count57
    Exact Mass1831.73995244 g/mol
    Monoisotopic Mass1831.73995244 g/mol
    Topological Polar Surface Area748 Ų
    Heavy Atom Count130
    Formal Charge0
    Complexity3930
    Isotope Atom Count0
    Defined Atom Stereocenter Count13
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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