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    Cyclin D1

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as:
    Molecular Formula
    C43H71N9O11S2
    Molecular Weight
    954.2  g/mol
    InChI Key
    KQNLWNLMABECAI-RDEFYCSLSA-N
    Protein encoded by the bcl-1 gene which plays a critical role in regulating the cell cycle. Overexpression of cyclin D1 is the result of bcl-1 rearrangement, a t(11;14) translocation, and is implicated in various neoplasms.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
    2.1.2 InChI
    InChI=1S/C43H71N9O11S2/c1-22(2)17-28(44)37(56)48-30(18-23(3)4)38(57)45-20-33(54)46-25(7)36(55)52-35(26(8)53)42(61)50-32(21-64)41(60)47-29(15-16-65-9)39(58)49-31(19-27-13-11-10-12-14-27)40(59)51-34(24(5)6)43(62)63/h10-14,22-26,28-32,34-35,53,64H,15-21,44H2,1-9H3,(H,45,57)(H,46,54)(H,47,60)(H,48,56)(H,49,58)(H,50,61)(H,51,59)(H,52,55)(H,62,63)/t25-,26?,28-,29-,30-,31-,32-,34-,35-/m0/s1
    2.1.3 InChI Key
    KQNLWNLMABECAI-RDEFYCSLSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(CCSC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)O)N
    2.1.5 Isomeric SMILES
    C[C@@H](C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Bcl 1 Proto Oncogene Products

    2. Bcl 1 Proto Oncogene Proteins

    3. Bcl-1 Proto-oncogene Products

    4. Bcl-1 Proto-oncogene Proteins

    5. Bcl-1, Proto-oncogene Protein

    6. Bcl1 Proto Oncogene Proteins

    7. Bcl1 Proto-oncogene Proteins

    8. C Bcl 1 Proteins

    9. C-bcl-1 Proteins

    10. C-bcl-1, Proto-oncogene Proteins

    11. Ccnd1 Protein

    12. Prad1 Protein

    13. Proto Oncogene Products Bcl 1

    14. Proto Oncogene Protein Bcl 1

    15. Proto Oncogene Proteins C Bcl 1

    16. Proto-oncogene Products Bcl-1

    17. Proto-oncogene Products, Bcl-1

    18. Proto-oncogene Protein Bcl-1

    19. Proto-oncogene Proteins C-bcl-1

    20. Proto-oncogene Proteins, Bcl-1

    21. Proto-oncogene Proteins, Bcl1

    2.3 Create Date
    2013-07-05
    3 Chemical and Physical Properties
    Molecular Weight 954.2 g/mol
    Molecular Formula C43H71N9O11S2
    XLogP3-0.3
    Hydrogen Bond Donor Count12
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count29
    Exact Mass953.47144646 g/mol
    Monoisotopic Mass953.47144646 g/mol
    Topological Polar Surface Area343 Ų
    Heavy Atom Count65
    Formal Charge0
    Complexity1600
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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