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Showing NP-Card for Nω-hydroxy-L-arginine (NP0334608)

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Record Information
Version2.0
Created at2024-09-10 19:07:34 UTC
Updated at2024-09-10 19:07:35 UTC
NP-MRD IDNP0334608
Secondary Accession NumbersNone
Natural Product Identification
Common NameNω-hydroxy-L-arginine
DescriptionNω-hydroxy-L-arginine belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Nω-hydroxy-L-arginine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334608 (Nω-hydroxy-L-arginine)


  Mrv2104 05252321392D          

 13 12  0  0  0  0            999 V2000
10002.472510001.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.187710001.1780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.900610001.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.615710001.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.900610002.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.187710000.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.757610001.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.041910001.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.327710001.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.613210001.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.899010001.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.182610001.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.613210002.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0334608 (Nω-hydroxy-L-arginine)

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3D SDF for NP0334608 (Nω-hydroxy-L-arginine)

  Mrv2104 05252321392D          

 13 12  0  0  0  0            999 V2000
10002.472510001.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.187710001.1780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.900610001.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.615710001.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.900610002.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.187710000.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.757610001.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.041910001.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.327710001.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.613210001.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.899010001.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.182610001.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.613210002.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334608

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](CCCNC(=N)NO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/s2

> <INCHI_KEY>
FQWRAVYMZULPNK-SGAVLPGINA-N

> <FORMULA>
C6H14N4O3

> <MOLECULAR_WEIGHT>
190.203

> <EXACT_MASS>
190.106590327

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.68121604786989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(N'-hydroxycarbamimidamido)pentanoic acid

> <JCHEM_LOGP>
-3.253280125167391

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.819946694657775

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1966503918756675

> <JCHEM_PKA_STRONGEST_BASIC>
10.476562170211386

> <JCHEM_POLAR_SURFACE_AREA>
131.46

> <JCHEM_REFRACTIVITY>
66.1805

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-ω-hydroxy-L-arginine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334608 (Nω-hydroxy-L-arginine)
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PDB for NP0334608 (Nω-hydroxy-L-arginine)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0    8671.2828669.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8672.6178668.866   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8673.9488669.634   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8675.2838668.866   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8673.9488671.174   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0    8672.6178667.327   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0    8669.9488668.866   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.6128669.634   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8667.2788668.866   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    8665.9458669.634   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    8664.6118668.866   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8663.2748669.638   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0    8665.9458671.174   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0334608 (Nω-hydroxy-L-arginine)
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SMILES for NP0334608 (Nω-hydroxy-L-arginine)
N[C@@H](CCCNC(=N)NO)C(O)=O
Download
INCHI for NP0334608 (Nω-hydroxy-L-arginine)
InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H14N4O3
Average Mass190.2030 Da
Monoisotopic Mass190.10659 Da
IUPAC Name(2S)-2-amino-5-(N'-hydroxycarbamimidamido)pentanoic acid
Traditional NameN-ω-hydroxy-L-arginine
CAS Registry NumberNot Available
SMILES
N[C@@H](CCCNC(=N)NO)C(O)=O
InChI Identifier
InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/s2
InChI KeyFQWRAVYMZULPNK-SGAVLPGINA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as arginine and derivatives. These are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentArginine and derivatives  
Alternative Parents
Substituents
  • Arginine or derivatives
    • 

  • Alpha-amino acid
    • 

  • L-alpha-amino acid
    • 

  • Fatty acid
    • 

  • N-hydroxyguanidine
    • 

  • Guanidine
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboximidamide
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Primary aliphatic amine
    • 

  • Imine
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-3.3ChemAxon
pKa (Strongest Acidic)2.2ChemAxon
pKa (Strongest Basic)10.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area131.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.18 m³·mol⁻¹ChemAxon
Polarizability18.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References