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Record Information
Version1.0
Created at2020-10-21 16:37:53 UTC
Updated at2021-07-15 16:45:17 UTC
NP-MRD IDNP0001792
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnafp
Provided ByNPAtlasNPAtlas Logo
Description4-({1-[(1-{[1-({1-[(1-{[1-({1-[(5-Amino-1-{[2-carboxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-4-[(2-{[2-({2-[(2-{[2-({2-[(2-{[6-amino-2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]butanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Anafp is found in Aspergillus niger. It was first documented in 1999 (PMID: 10512732). Based on a literature review very few articles have been published on 4-({1-[(1-{[1-({1-[(1-{[1-({1-[(5-amino-1-{[2-carboxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-4-[(2-{[2-({2-[(2-{[2-({2-[(2-{[6-amino-2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]butanoic acid.
Structure
Thumb
Synonyms
ValueSource
4-({1-[(1-{[1-({1-[(1-{[1-({1-[(5-amino-1-{[2-carboxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-4-[(2-{[2-({2-[(2-{[2-({2-[(2-{[6-amino-2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]butanoateGenerator
4-({1-[(1-{[1-({1-[(1-{[1-({1-[(5-amino-1-{[2-carboxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-4-[(2-{[2-({2-[(2-{[2-({2-[(2-{[6-amino-2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-1-hydroxy-3-sulphanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]butanoateGenerator
4-({1-[(1-{[1-({1-[(1-{[1-({1-[(5-amino-1-{[2-carboxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-4-[(2-{[2-({2-[(2-{[2-({2-[(2-{[6-amino-2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-1-hydroxy-3-sulphanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]butanoic acidGenerator
Chemical FormulaC96H151N29O33S2
Average Mass2303.5500 Da
Monoisotopic Mass2302.04705 Da
IUPAC Name(4S)-4-{[(1R)-1-{[(1R)-1-{[(2R)-1-{[(1R)-1-{[(2R)-1-[(1-{[(1S)-1-{[(1R)-5-amino-1-{[(1R)-1-carbamoyl-2-carboxyethyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2R)-2-[(2R)-2-[(2S)-2-[2-(2-{2-[(2R)-2-{6-amino-2-[(2S)-2-[(2R)-2-amino-4-methylpentanamido]-3-hydroxypropanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-4-carboxybutanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]-4-methylpentanamido]butanoic acid
Traditional Name(4S)-4-{[(1R)-1-{[(1R)-1-{[(2R)-1-{[(1R)-1-{[(2R)-1-[(1-{[(1S)-1-{[(1R)-5-amino-1-{[(1R)-1-carbamoyl-2-carboxyethyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2R)-2-[(2R)-2-[(2S)-2-[2-(2-{2-[(2R)-2-{6-amino-2-[(2S)-2-[(2R)-2-amino-4-methylpentanamido]-3-hydroxypropanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-4-carboxybutanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]-4-methylpentanamido]butanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCC(=O)NCC(=O)NC(CCC(O)=O)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(N)=O)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(N)=O
InChI Identifier
InChI=1S/C96H151N29O33S2/c1-45(2)30-54(99)79(142)120-66(40-126)90(153)112-56(13-8-10-28-98)83(146)116-62(32-49-15-19-52(130)20-16-49)80(143)107-38-71(133)106-39-72(134)109-58(23-25-73(135)136)84(147)122-68(42-159)92(155)121-67(41-127)91(154)115-61(31-46(3)4)86(149)113-59(24-26-74(137)138)85(148)117-64(34-51-37-104-44-108-51)88(151)118-65(35-70(100)132)89(152)124-77(48(6)129)95(158)123-69(43-160)93(156)125-76(47(5)128)94(157)119-63(33-50-17-21-53(131)22-18-50)87(150)111-57(14-11-29-105-96(102)103)81(144)110-55(12-7-9-27-97)82(145)114-60(78(101)141)36-75(139)140/h15-22,37,44-48,54-69,76-77,126-131,159-160H,7-14,23-36,38-43,97-99H2,1-6H3,(H2,100,132)(H2,101,141)(H,104,108)(H,106,133)(H,107,143)(H,109,134)(H,110,144)(H,111,150)(H,112,153)(H,113,149)(H,114,145)(H,115,154)(H,116,146)(H,117,148)(H,118,151)(H,119,157)(H,120,142)(H,121,155)(H,122,147)(H,123,158)(H,124,152)(H,125,156)(H,135,136)(H,137,138)(H,139,140)(H4,102,103,105)
InChI KeyCESUCQNBEIJPAL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aspergillus nigerNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Tyrosine or derivatives
  • Arginine or derivatives
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • Glutamic acid or derivatives
  • Asparagine or derivatives
  • Aspartic acid or derivatives
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Serine or derivatives
  • Cysteine or derivatives
  • N-substituted-alpha-amino acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • N-acyl-amine
  • Fatty acyl
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty amide
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Guanidine
  • Carboxamide group
  • Amino acid or derivatives
  • Amino acid
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Secondary alcohol
  • Alkylthiol
  • Azacycle
  • Organoheterocyclic compound
  • Carboximidamide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Primary amine
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Imine
  • Primary aliphatic amine
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-21ChemAxon
pKa (Strongest Acidic)3.04ChemAxon
pKa (Strongest Basic)11.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count40ChemAxon
Hydrogen Donor Count39ChemAxon
Polar Surface Area1041 ŲChemAxon
Rotatable Bond Count77ChemAxon
Refractivity573.51 m³·mol⁻¹ChemAxon
Polarizability231.32 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA002063
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444620
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583672
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Gun Lee D, Shin SY, Maeng CY, Jin ZZ, Kim KL, Hahm KS: Isolation and characterization of a novel antifungal peptide from Aspergillus niger. Biochem Biophys Res Commun. 1999 Oct 5;263(3):646-51. doi: 10.1006/bbrc.1999.1428. [PubMed:10512732 ]