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Showing NP-Card for Histidinyl-Tryptophan (NP0339518)

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Record Information
Version2.0
Created at2024-09-11 22:14:06 UTC
Updated at2024-09-11 22:14:06 UTC
NP-MRD IDNP0339518
Secondary Accession NumbersNone
Natural Product Identification
Common NameHistidinyl-Tryptophan
Description Based on a literature review very few articles have been published on Histidinyl-Tryptophan.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339518 (Histidinyl-Tryptophan)


  Mrv2104 05272300462D          

 25 27  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -2.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -4.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -3.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  2  0  0  0  0
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 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
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 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
M  END
Download

3D MOL for NP0339518 (Histidinyl-Tryptophan)

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3D SDF for NP0339518 (Histidinyl-Tryptophan)

  Mrv2104 05272300462D          

 25 27  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -2.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -4.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -3.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  4  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC1=CN=CN1)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)

> <INCHI_KEY>
FBTYOQIYBULKEH-UHFFFAOYNA-N

> <FORMULA>
C17H19N5O3

> <MOLECULAR_WEIGHT>
341.371

> <EXACT_MASS>
341.148789492

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.19468123625356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_LOGP>
-2.999509497295597

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.188409669943319

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.277540997438513

> <JCHEM_PKA_STRONGEST_BASIC>
9.52544439211184

> <JCHEM_POLAR_SURFACE_AREA>
140.37999999999997

> <JCHEM_REFRACTIVITY>
91.58359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339518 (Histidinyl-Tryptophan)
Download
PDB for NP0339518 (Histidinyl-Tryptophan)
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       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.821  -3.757   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.392  -6.468   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.762  -7.238   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.297  -5.222   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.315  -3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.839  -1.973   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.887   0.956   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.284  -4.582   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -4.297  -7.714   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -5.762  -5.698   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -0.332  -1.653   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -2.869  -0.828   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.393   0.636   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.411   2.421   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   12                                                       
CONECT    4    2   14                                                       
CONECT    5   10   15                                                       
CONECT    6   11   13                                                       
CONECT    7   10   20                                                       
CONECT    8   11   19                                                       
CONECT    9   19   21                                                       
CONECT   10    5    7   12                                                  
CONECT   11    6    8   21                                                  
CONECT   12    3   10   14                                                  
CONECT   13    6   16   18                                                  
CONECT   14    4   12   20                                                  
CONECT   15    5   17   22                                                  
CONECT   16   13   22   23                                                  
CONECT   17   15   24   25                                                  
CONECT   18   13                                                            
CONECT   19    8    9                                                       
CONECT   20    7   14                                                       
CONECT   21    9   11                                                       
CONECT   22   15   16                                                       
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   17                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

Download
3D PDB for NP0339518 (Histidinyl-Tryptophan)
Download
SMILES for NP0339518 (Histidinyl-Tryptophan)
NC(CC1=CN=CN1)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O
Download
INCHI for NP0339518 (Histidinyl-Tryptophan)
InChI=1/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H19N5O3
Average Mass341.3710 Da
Monoisotopic Mass341.14879 Da
IUPAC Name2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid
Traditional Name2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC1=CN=CN1)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O
InChI Identifier
InChI=1/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)
InChI KeyFBTYOQIYBULKEH-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-3ChemAxon
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area140.38 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity91.58 m³·mol⁻¹ChemAxon
Polarizability34.19 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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