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    Collagen I, alpha chain

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 97653-85-5
    Molecular Formula
    C57H91N19O16
    Molecular Weight
    1302.5  g/mol
    InChI Key
    LZCXUJHSTWYBEA-FUYNMKNISA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-5,6-ditritiohexanoyl]amino]acetyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl] (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate
    2.1.2 InChI
    InChI=1S/C57H91N19O16/c1-4-5-14-38(70-45(80)26-67-51(86)39-22-35(78)25-64-39)53(88)74-36(15-9-10-17-58)49(84)65-28-47(82)72-41(21-34-24-62-31-69-34)55(90)75-37(16-11-18-63-57(60)61)50(85)66-27-46(81)71-40(20-33-12-7-6-8-13-33)54(89)76-43(30-77)52(87)68-29-48(83)92-56(91)42(19-32(2)3)73-44(79)23-59/h6-8,12-13,24,31-32,34-43,64,77-78H,4-5,9-11,14-23,25-30,58-59H2,1-3H3,(H,65,84)(H,66,85)(H,67,86)(H,68,87)(H,70,80)(H,71,81)(H,72,82)(H,73,79)(H,74,88)(H,75,90)(H,76,89)(H4,60,61,63)/t34?,35-,36+,37+,38+,39+,40+,41+,42+,43+/m1/s1/i10T,17T/t10?,17?,34?,35-,36+,37+,38+,39+,40+,41+,42+,43+
    2.1.3 InChI Key
    LZCXUJHSTWYBEA-FUYNMKNISA-N
    2.1.4 Canonical SMILES
    CCCCC(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CC1C=NC=N1)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NC(CO)C(=O)NCC(=O)OC(=O)C(CC(C)C)NC(=O)CN)NC(=O)CNC(=O)C3CC(CN3)O
    2.1.5 Isomeric SMILES
    [3H]C(CC[C@@H](C(=O)NCC(=O)N[C@@H](CC1C=NC=N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)NCC(=O)OC(=O)[C@H](CC(C)C)NC(=O)CN)NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@@H]3C[C@H](CN3)O)C([3H])N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Gly-leu-hyp-gly-nle-lys-gly-his-arg-gly-phe-ser-gly

    2.2.2 Depositor-Supplied Synonyms

    1. 97653-85-5

    2.3 Create Date
    2006-07-04
    3 Chemical and Physical Properties
    Molecular Weight 1302.5 g/mol
    Molecular Formula C57H91N19O16
    XLogP3-5.1
    Hydrogen Bond Donor Count18
    Hydrogen Bond Acceptor Count21
    Rotatable Bond Count44
    Exact Mass1301.70556639 g/mol
    Monoisotopic Mass1301.70556639 g/mol
    Topological Polar Surface Area557 Ų
    Heavy Atom Count92
    Formal Charge0
    Complexity2580
    Isotope Atom Count2
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count3
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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