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ACTIVE PHARMA INGREDIENTS

2 NDC API

2 NDC API

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2 Drugs in Development

2 Drugs in Development

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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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

Ropocamptide

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 Formula	C₂₀₅H₃₄₀N₆₀O₅₃
Molecular Weight	4493 g/mol
XLogP3	-20.7
Hydrogen Bond Donor Count	68
Hydrogen Bond Acceptor Count	65
Rotatable Bond Count	166
Exact Mass	4492.5821356 g/mol
Monoisotopic Mass	4490.5754259 g/mol
Topological Polar Surface Area	1900 Å²
Heavy Atom Count	318
Formal Charge	0
Complexity	10700
Isotope Atom Count	0
Defined Atom Stereocenter Count	39
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1