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Neuropeptide AF

PubChem CID
155817452
Structure
Neuropeptide AF_small.png
Molecular Formula
Synonyms
  • Neuropeptide AF
  • NPAF
  • GTPL3735
Molecular Weight
1979.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2021-03-19
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Neuropeptide AF.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Ala-Gly-Glu-Gly-Leu-Asn-Ser-Gln-Phe-Trp-Ser-Leu-Ala-Ala-Pro-Gln-Arg-Phe-OH
Sequence
AGEGLNSQFWSLAAPQRF
PLN
H-AGEGLNSQFWSLAAPQRF-OH
HELM
PEPTIDE1{A.G.E.G.L.N.S.Q.F.W.S.L.A.A.P.Q.R.F}$$$$
IUPAC
L-alanyl-glycyl-L-alpha-glutamyl-glycyl-L-leucyl-L-asparagyl-L-seryl-L-glutaminyl-L-phenylalanyl-L-tryptophyl-L-seryl-L-leucyl-L-alanyl-L-alanyl-L-prolyl-L-glutaminyl-L-arginyl-L-phenylalanine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(4S)-5-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C90H131N25O26/c1-45(2)34-59(104-72(122)42-100-76(127)56(28-31-73(123)124)103-71(121)41-99-74(125)47(5)91)81(132)111-63(39-70(94)120)84(135)114-65(43-116)85(136)106-57(26-29-68(92)118)79(130)109-61(36-50-18-10-8-11-19-50)82(133)110-62(38-52-40-98-54-23-15-14-22-53(52)54)83(134)113-66(44-117)86(137)108-60(35-46(3)4)80(131)101-48(6)75(126)102-49(7)88(139)115-33-17-25-67(115)87(138)107-58(27-30-69(93)119)78(129)105-55(24-16-32-97-90(95)96)77(128)112-64(89(140)141)37-51-20-12-9-13-21-51/h8-15,18-23,40,45-49,55-67,98,116-117H,16-17,24-39,41-44,91H2,1-7H3,(H2,92,118)(H2,93,119)(H2,94,120)(H,99,125)(H,100,127)(H,101,131)(H,102,126)(H,103,121)(H,104,122)(H,105,129)(H,106,136)(H,107,138)(H,108,137)(H,109,130)(H,110,133)(H,111,132)(H,112,128)(H,113,134)(H,114,135)(H,123,124)(H,140,141)(H4,95,96,97)/t47-,48-,49-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

YPBGORNZMUQFSF-KWFINLGMSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

C[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C90H131N25O26
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Synonyms

3.3.1 MeSH Entry Terms

  • A-18-F-amide
  • A-18-Famide
  • A18Fa
  • A18Famide
  • Ala-Gly-Glu-Gly-Leu-Ser-Ser-Pro-Phe-Trp-Ser-Leu-Ala-Ala-Pro-Gln-Arg-Phe-NH2
  • neuropeptide AF
  • NPAF peptide

3.3.2 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
1979.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-7.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
27
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
28
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
61
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1977.9697094 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1977.9697094 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
836 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
141
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
4360
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
16
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.01.04)

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Chemical Co-Occurrences in Literature

6.4 Chemical-Gene Co-Occurrences in Literature

6.5 Chemical-Disease Co-Occurrences in Literature

7 Classification

7.1 MeSH Tree

8 Information Sources

  1. PubChem
  2. Medical Subject Headings (MeSH)
    LICENSE
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