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Showing NP-Card for Arginyl-Cysteine (NP0339511)

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Record Information
Version2.0
Created at2024-09-11 22:12:03 UTC
Updated at2024-09-11 22:12:04 UTC
NP-MRD IDNP0339511
Secondary Accession NumbersNone
Natural Product Identification
Common NameArginyl-Cysteine
Description Based on a literature review very few articles have been published on Arginyl-Cysteine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339511 (Arginyl-Cysteine)


  Mrv2104 05272300442D          

 18 17  0  0  0  0            999 V2000
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -0.1914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  4  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17  8  1  0  0  0  0
 18  4  1  0  0  0  0
M  END
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3D MOL for NP0339511 (Arginyl-Cysteine)

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3D SDF for NP0339511 (Arginyl-Cysteine)

  Mrv2104 05272300442D          

 18 17  0  0  0  0            999 V2000
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -0.1914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  4  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17  8  1  0  0  0  0
 18  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339511

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CCCNC(N)=N)C(O)=NC(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H19N5O3S/c10-5(2-1-3-13-9(11)12)7(15)14-6(4-18)8(16)17/h5-6,18H,1-4,10H2,(H,14,15)(H,16,17)(H4,11,12,13)

> <INCHI_KEY>
OSASDIVHOSJVII-UHFFFAOYNA-N

> <FORMULA>
C9H19N5O3S

> <MOLECULAR_WEIGHT>
277.34

> <EXACT_MASS>
277.120860666

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.703170408974444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-3-sulfanylpropanoic acid

> <JCHEM_LOGP>
-5.059381346010371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.020729740832446

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281288289660042

> <JCHEM_PKA_STRONGEST_BASIC>
12.002623868414425

> <JCHEM_POLAR_SURFACE_AREA>
157.81

> <JCHEM_REFRACTIVITY>
79.46849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339511 (Arginyl-Cysteine)
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PDB for NP0339511 (Arginyl-Cysteine)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.748  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.415  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.415  -4.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.414  -0.357   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       3.588  -1.897   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.255  -4.207   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.921  -1.897   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -7.081  -1.897   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -5.747  -4.207   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.081  -4.977   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -9.748  -4.977   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0      -9.748  -0.357   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1   13                                                       
CONECT    4    6   18                                                       
CONECT    5    2    7   10                                                  
CONECT    6    4    8   14                                                  
CONECT    7    5   14   15                                                  
CONECT    8    6   16   17                                                  
CONECT    9   11   12   13                                                  
CONECT   10    5                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    3    9                                                       
CONECT   14    6    7                                                       
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    8                                                            
CONECT   18    4                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

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3D PDB for NP0339511 (Arginyl-Cysteine)
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SMILES for NP0339511 (Arginyl-Cysteine)
NC(CCCNC(N)=N)C(O)=NC(CS)C(O)=O
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INCHI for NP0339511 (Arginyl-Cysteine)
InChI=1/C9H19N5O3S/c10-5(2-1-3-13-9(11)12)7(15)14-6(4-18)8(16)17/h5-6,18H,1-4,10H2,(H,14,15)(H,16,17)(H4,11,12,13)
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SynonymsNot Available
Chemical FormulaC9H19N5O3S
Average Mass277.3400 Da
Monoisotopic Mass277.12086 Da
IUPAC Name2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-3-sulfanylpropanoic acid
Traditional Name2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-3-sulfanylpropanoic acid
CAS Registry NumberNot Available
SMILES
NC(CCCNC(N)=N)C(O)=NC(CS)C(O)=O
InChI Identifier
InChI=1/C9H19N5O3S/c10-5(2-1-3-13-9(11)12)7(15)14-6(4-18)8(16)17/h5-6,18H,1-4,10H2,(H,14,15)(H,16,17)(H4,11,12,13)
InChI KeyOSASDIVHOSJVII-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-5.1ChemAxon
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)12ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area157.81 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity79.47 m³·mol⁻¹ChemAxon
Polarizability28.7 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 ReferencesNot Available