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    Lysozyme Chloride

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    2D Structure
    Also known as: Ncgc00181761-01
    Molecular Formula
    C36H61N7O19
    Molecular Weight
    895.9  g/mol
    InChI Key
    DTYZSEFHBLCMTE-HDIZBSAMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R)-2-[[(2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-(carboxyamino)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid
    2.1.2 InChI
    InChI=1S/C36H61N7O19/c1-14(46)11-18-25(48)26(49)21(12-44)61-35(18)62-27-22(13-45)60-34(56)24(43-36(57)58)28(27)59-17(4)31(52)39-15(2)30(51)42-19(29(38)50)8-9-23(47)41-20(7-5-6-10-37)32(53)40-16(3)33(54)55/h15-22,24-28,34-35,43-45,48-49,56H,5-13,37H2,1-4H3,(H2,38,50)(H,39,52)(H,40,53)(H,41,47)(H,42,51)(H,54,55)(H,57,58)/t15-,16+,17?,18+,19+,20-,21+,22+,24+,25+,26+,27+,28+,34?,35-/m0/s1
    2.1.3 InChI Key
    DTYZSEFHBLCMTE-HDIZBSAMSA-N
    2.1.4 Canonical SMILES
    CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)CC(=O)C)CO)O)NC(=O)O
    2.1.5 Isomeric SMILES
    C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)N)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)O)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)CC(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Ncgc00181761-01

    2.3 Create Date
    2008-07-11
    3 Chemical and Physical Properties
    Molecular Weight 895.9 g/mol
    Molecular Formula C36H61N7O19
    XLogP3-8.3
    Hydrogen Bond Donor Count14
    Hydrogen Bond Acceptor Count20
    Rotatable Bond Count25
    Exact Mass895.40222274 g/mol
    Monoisotopic Mass895.40222274 g/mol
    Topological Polar Surface Area427 Ų
    Heavy Atom Count62
    Formal Charge0
    Complexity1560
    Isotope Atom Count0
    Defined Atom Stereocenter Count13
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1