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Showing NP-Card for Histidinyl-Proline (NP0339517)

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Record Information
Version2.0
Created at2024-09-11 22:13:49 UTC
Updated at2024-09-11 22:13:50 UTC
NP-MRD IDNP0339517
Secondary Accession NumbersNone
Natural Product Identification
Common NameHistidinyl-Proline
Description Based on a literature review very few articles have been published on Histidinyl-Proline.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339517 (Histidinyl-Proline)


  Mrv2104 05272300462D          

 18 19  0  0  0  0            999 V2000
    0.1333   -4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -3.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558   -4.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -4.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -4.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -5.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490   -3.7777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -3.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -2.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -1.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -1.6326    0.0000 O   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
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
M  END
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3D MOL for NP0339517 (Histidinyl-Proline)

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3D SDF for NP0339517 (Histidinyl-Proline)

  Mrv2104 05272300462D          

 18 19  0  0  0  0            999 V2000
    0.1333   -4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -3.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558   -4.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -4.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -4.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -5.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490   -3.7777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -3.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -2.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -1.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -1.6326    0.0000 O   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
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)

> <INCHI_KEY>
LNCFUHAPNTYMJB-UHFFFAOYNA-N

> <FORMULA>
C11H16N4O3

> <MOLECULAR_WEIGHT>
252.274

> <EXACT_MASS>
252.122240391

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.48524557644312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
-3.642021730405936

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.921476542189401

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4103619179498

> <JCHEM_PKA_STRONGEST_BASIC>
8.01545000368285

> <JCHEM_POLAR_SURFACE_AREA>
112.30999999999999

> <JCHEM_REFRACTIVITY>
63.04550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-amino-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339517 (Histidinyl-Proline)
Download
PDB for NP0339517 (Histidinyl-Proline)
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       0.249  -7.727   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.725  -6.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.291  -7.727   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.841  -6.341   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.824  -8.903   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.261  -8.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.985  -7.372   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.376  -6.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.521  -5.358   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.232  -5.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.521  -3.818   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.056  -8.324   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -8.231  -9.530   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -8.491  -7.052   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -1.767  -6.263   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -3.552  -4.280   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.855  -3.048   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.813  -3.048   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    9                                                       
CONECT    3    1   15                                                       
CONECT    4    7    8                                                       
CONECT    5    7   13                                                       
CONECT    6   13   14                                                       
CONECT    7    4    5   14                                                  
CONECT    8    4   10   12                                                  
CONECT    9    2   11   15                                                  
CONECT   10    8   15   16                                                  
CONECT   11    9   17   18                                                  
CONECT   12    8                                                            
CONECT   13    5    6                                                       
CONECT   14    6    7                                                       
CONECT   15    3    9   10                                                  
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   11                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

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3D PDB for NP0339517 (Histidinyl-Proline)
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SMILES for NP0339517 (Histidinyl-Proline)
NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O
Download
INCHI for NP0339517 (Histidinyl-Proline)
InChI=1/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H16N4O3
Average Mass252.2740 Da
Monoisotopic Mass252.12224 Da
IUPAC Name1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
Traditional Name1-[2-amino-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O
InChI Identifier
InChI=1/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)
InChI KeyLNCFUHAPNTYMJB-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-3.6ChemAxon
pKa (Strongest Acidic)3.41ChemAxon
pKa (Strongest Basic)8.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.31 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.05 m³·mol⁻¹ChemAxon
Polarizability24.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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