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  • Nle-angiv ,Human angiotensin IV,Ile3-angiotensin IV,Huamn angiotensin
  • 发布时间:2004-10-25 来源:本站整理
  • [Synonyms]
    Nle-angiv
    Human angiotensin IV
    Ile3-angiotensin IV
    Huamn angiotensin (3-8)
    MLS000069773
    VAL-TYR-ILE-HIS-PRO-PHE
    (Ile5)-angiotensin II (3-8)
    Angiotensin IV, 3-L-isoleucine-
    Human angiotensin hexapeptide (3-8)
    (3-8)-5-Isoleucine-angiotensin II

    [Structure]
    Nle-angiv ,Human angiotensin IV,Ile3-angiotensin IV,Huamn angiotensin

    [ Properties Computed from Structure]
    Molecular Weight774.90556 [g/mol]
    Molecular FormulaC40H54N8O8
    XLogP-0.4
    H-Bond Donor8
    H-Bond Acceptor11
    Rotatable Bond Count19
    Tautomer Count64
    Exact Mass774.406461
    MonoIsotopic Mass774.406461
    Topological Polar Surface Area249
    Heavy Atom Count56
    Formal Charge0
    Complexity1340
    Isotope Atom Count0
    Defined Atom StereoCenter Count7
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,
    3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-
    hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(3H-imidazol-
    4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
    Canonical SMILES: CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=
    O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)N
    Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]
    (CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)N
    InChI: InChI=1/C40H54N8O8/c1-5-24(4)34(47-35(50)29(44-37(52)33(41)23(2)3)18-26-
    13-15-28(49)16-14-26)38(53)45-30(20-27-21-42-22-43-27)39(54)48-17-9-12-
    32(48)36(51)46-31(40(55)56)19-25-10-7-6-8-11-25/h6-8,10-11,13-16,21-24,
    29-34,49H,5,9,12,17-20,41H2,1-4H3,(H,42,43)(H,44,52)(H,45,53)(H,46,
    51)(H,47,50)(H,55,56)/t24-,29-,30-,31-,32-,33-,34-/m0/s1/f/h43-47,55H

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