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    Ropocamptide

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: 154947-66-7, Ll-37, Ropocamptide, Bac4, Cap-18, All38 peptide
    Molecular Formula
    C205H340N60O53
    Molecular Weight
    4493  g/mol
    InChI Key
    POIUWJQBRNEFGX-XAMSXPGMSA-N
    Antimicrobial cationic peptides with a highly conserved amino terminal cathelin-like domain and a more variable carboxy terminal domain. They are initially synthesized as preproproteins and then cleaved. They are expressed in many tissues of humans and localized to EPITHELIAL CELLS. They kill nonviral pathogens by forming pores in membranes.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C205H340N60O53/c1-20-114(16)162(261-179(296)128(66-40-46-86-211)235-176(293)135(74-78-155(273)274)243-170(287)125(63-37-43-83-208)241-192(309)148(106-266)257-174(291)126(64-38-44-84-209)234-171(288)129(67-47-87-225-201(215)216)240-185(302)142(98-119-55-29-24-30-56-119)252-187(304)144(100-121-59-33-26-34-60-121)253-189(306)146(102-158(279)280)233-154(272)104-230-167(284)138(94-109(6)7)248-166(283)122(212)93-108(4)5)194(311)231-105-153(271)232-123(61-35-41-81-206)168(285)242-136(75-79-156(275)276)177(294)251-141(97-118-53-27-23-28-54-118)184(301)238-124(62-36-42-82-207)169(286)236-131(69-49-89-227-203(219)220)181(298)263-164(116(18)22-3)197(314)259-160(112(12)13)195(312)246-134(73-77-151(213)269)175(292)237-132(70-50-90-228-204(221)222)180(297)262-163(115(17)21-2)196(313)245-127(65-39-45-85-210)172(289)256-147(103-159(281)282)190(307)254-143(99-120-57-31-25-32-58-120)186(303)249-139(95-110(8)9)183(300)239-130(68-48-88-226-202(217)218)173(290)255-145(101-152(214)270)188(305)250-140(96-111(10)11)191(308)260-161(113(14)15)199(316)265-92-52-72-150(265)193(310)244-133(71-51-91-229-205(223)224)182(299)264-165(117(19)268)198(315)247-137(76-80-157(277)278)178(295)258-149(107-267)200(317)318/h23-34,53-60,108-117,122-150,160-165,266-268H,20-22,35-52,61-107,206-212H2,1-19H3,(H2,213,269)(H2,214,270)(H,230,284)(H,231,311)(H,232,271)(H,233,272)(H,234,288)(H,235,293)(H,236,286)(H,237,292)(H,238,301)(H,239,300)(H,240,302)(H,241,309)(H,242,285)(H,243,287)(H,244,310)(H,245,313)(H,246,312)(H,247,315)(H,248,283)(H,249,303)(H,250,305)(H,251,294)(H,252,304)(H,253,306)(H,254,307)(H,255,290)(H,256,289)(H,257,291)(H,258,295)(H,259,314)(H,260,308)(H,261,296)(H,262,297)(H,263,298)(H,264,299)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,317,318)(H4,215,216,225)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/t114-,115-,116-,117+,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,160-,161-,162-,163-,164-,165-/m0/s1
    2.1.3 InChI Key
    POIUWJQBRNEFGX-XAMSXPGMSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(=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. All 38 Peptide

    2. All-38 Peptide

    3. Antibacterial Peptide Ll 37

    4. Antibacterial Peptide Ll-37

    5. Antibacterial Peptide, Ll-37

    6. Antimicrobial Peptide Ll 37

    7. Antimicrobial Peptide Ll-37

    8. Antimicrobial Peptide, Cathelin-related

    9. Bac4 Protein, Bos Taurus

    10. Cap 18

    11. Cap-18

    12. Cap18

    13. Cap18 Lipopolysaccharide Binding Protein

    14. Cap18 Lipopolysaccharide-binding Protein

    15. Cath 1 Protein

    16. Cath-1 Protein

    17. Cathelicidin 1

    18. Cathelicidin Antimicrobial Peptide

    19. Cathelicidin Ll 37

    20. Cathelicidin Ll-37

    21. Cathelicidin-1

    22. Cathelicidins

    23. Cathelin-like Protein

    24. Cathelin-related Antimicrobial Peptide

    25. Ecath 1

    26. Ecath 1 Protein, Equus Caballus

    27. Ecath-1

    28. Ecath-1 Protein, Equus Caballus

    29. Fa Ll 37

    30. Fa-ll-37

    31. Hcap 18

    32. Hcap-18

    33. K9cath

    34. Lipopolysaccharide-binding Protein, Cap18

    35. Ll 37 Antibacterial Peptide

    36. Ll 37 Peptide

    37. Ll-37 Antibacterial Peptide

    38. Ll-37 Peptide

    39. Ll-37, Antibacterial Peptide

    40. Ll-37, Antimicrobial Peptide

    41. Ll-37, Cathelicidin

    42. Myeloid Cathelicidin 1 Protein, Equus Caballus

    43. Peptide Ll-37, Antibacterial

    44. Peptide Ll-37, Antimicrobial

    45. Peptide, All-38

    46. Peptide, Cathelin-related Antimicrobial

    47. Peptide, Ll-37

    48. Peptide, Ll-37 Antibacterial

    49. Protein, Cap18 Lipopolysaccharide-binding

    50. Protein, Cath-1

    51. Protein, Cathelin-like

    52. Ropocamptide

    2.2.2 Depositor-Supplied Synonyms

    1. 154947-66-7

    2. Ll-37

    3. Ropocamptide

    4. Bac4

    5. Cap-18

    6. All38 Peptide

    7. Cathelicidin Ll 37

    8. Ll-37 (human)

    9. Hcap 18

    10. Ll-37 Trifluoroacetate Salt

    11. Ll-37/hcap18

    12. Cap18,

    13. Chembl530345

    14. Ll 37

    15. Cathelicidin Antimicrobial Peptide 18

    16. Akos024458536

    17. Rs-2000

    18. Llgdffrkskekigkefkrivqrikdflrnlvprtes

    19. Ll-37 (llgdffrkskekigkefkrivqrikdflrnlvprtes-acid)

    20. Nh2-leu-leu-gly-asp-phe-phe-arg-lys-ser-lys-glu-lys-ile-gly-lys-glu-phe-lys-arg-ile-val-gln-arg-ile-lys-asp-phe-leu-arg-asn-leu-val-pro-arg-thr-glu-ser-cooh

    2.3 Create Date
    2007-07-06
    3 Chemical and Physical Properties
    Molecular Weight 4493 g/mol
    Molecular Formula C205H340N60O53
    XLogP3-20.7
    Hydrogen Bond Donor Count68
    Hydrogen Bond Acceptor Count65
    Rotatable Bond Count166
    Exact Mass4492.5821356 g/mol
    Monoisotopic Mass4490.5754259 g/mol
    Topological Polar Surface Area1900 Ų
    Heavy Atom Count318
    Formal Charge0
    Complexity10700
    Isotope Atom Count0
    Defined Atom Stereocenter Count39
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1