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    Nociceptin

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Orphanin fq, 170713-75-4, Orphanin fq (swine), Nociceptin/orphanin fq, Nociceptin (1-17), Fggftgarksarklanq
    Molecular Formula
    C79H129N27O22
    Molecular Weight
    1809.0  g/mol
    InChI Key
    PULGYDLMFSFVBL-SMFNREODSA-N
    FDA UNII
    7AYI9N34FF
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
    2.1.3 InChI Key
    PULGYDLMFSFVBL-SMFNREODSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N
    2.1.5 Isomeric SMILES
    C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O
    2.2 Other Identifiers
    2.2.1 UNII
    7AYI9N34FF
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. N-ofq Peptide

    2. Nociceptin-orphanin Fq

    3. Orphanin Fq

    2.3.2 Depositor-Supplied Synonyms

    1. Orphanin Fq

    2. 170713-75-4

    3. Orphanin Fq (swine)

    4. Nociceptin/orphanin Fq

    5. Nociceptin (1-17)

    6. Fggftgarksarklanq

    7. 7ayi9n34ff

    8. Chebi:80266

    9. L-glutamine, L-phenylalanylglycylglycyl-l-phenylalanyl-l-threonylglycyl-l-alanyl-l-arginyl-l-lysyl-l-seryl-l-alanyl-l-arginyl-l-lysyl-l-leucyl-l-alanyl-l-asparaginyl-

    10. Orphanin Fq (rat)

    11. Orphanin Fq (human)

    12. Human Nociceptin

    13. N-ofq Peptide

    14. Nociceptin (human)

    15. Orphanin Fq (pig)

    16. Nociceptin-orphanin Fq

    17. Unii-7ayi9n34ff

    18. Orphanin-fq

    19. Orphanin Fqorphanin Fq

    20. Nociceptin [mi]

    21. Chembl396460

    22. Gtpl1681

    23. Dtxsid60168933

    24. Bdbm50004178

    25. Akos024458690

    26. C79h129n27o22

    27. Ncgc00167266-01

    28. Pheglyglyphethrglyalaarglysseralaarglysleualaasngln

    29. Q4327722

    30. Y-100028

    31. Phe-gly-gly-phe-thr-gly-ala-arg-lys-ser-unk-ala-arg-lys-leu-ala-asn-gln

    32. L-phe-gly-gly-l-phe-l-thr-gly-l-ala-l-arg-l-lys-l-ser-l-ala-l-arg-l-lys-l-leu-l-ala-l-asn-l-gln

    33. L-phenylalanylglycylglycyl-l-phenylalanyl-l-threonylglycyl-l-alanyl-l-arginyl-l-lysyl-l-seryl-l-alanyl-l-arginyl-l-lysyl-l-leucyl-l-alanyl-l-asparaginyl-l-glutamine

    2.4 Create Date
    2007-07-03
    3 Chemical and Physical Properties
    Molecular Weight 1809.0 g/mol
    Molecular Formula C79H129N27O22
    XLogP3-10.2
    Hydrogen Bond Donor Count30
    Hydrogen Bond Acceptor Count27
    Rotatable Bond Count64
    Exact Mass1807.98054885 g/mol
    Monoisotopic Mass1807.98054885 g/mol
    Topological Polar Surface Area831 Ų
    Heavy Atom Count128
    Formal Charge0
    Complexity3720
    Isotope Atom Count0
    Defined Atom Stereocenter Count15
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Vasodilator Agents

    Drugs used to cause dilation of the blood vessels. (See all compounds classified as Vasodilator Agents.)

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