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Showing NP-Card for Glycyl-Tyrosine (NP0339513)

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Record Information
Version2.0
Created at2024-09-11 22:12:37 UTC
Updated at2024-09-11 22:12:38 UTC
NP-MRD IDNP0339513
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlycyl-Tyrosine
Description Glycyl-Tyrosine was first documented in 2006 (PMID: 16495671). Based on a literature review a small amount of articles have been published on Glycyl-Tyrosine (PMID: 23330714) (PMID: 22989205) (PMID: 22153713).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339513 (Glycyl-Tyrosine)


  Mrv2104 05272300442D          

 17 17  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  4  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
M  END
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3D MOL for NP0339513 (Glycyl-Tyrosine)

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3D SDF for NP0339513 (Glycyl-Tyrosine)

  Mrv2104 05272300442D          

 17 17  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  4  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCC(O)=NC(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)

> <INCHI_KEY>
XBGGUPMXALFZOT-UHFFFAOYNA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.243

> <EXACT_MASS>
238.095356939

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.16884219099569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_LOGP>
-2.0715620274578885

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.066881046363216

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.279223580254375

> <JCHEM_PKA_STRONGEST_BASIC>
9.110413942535132

> <JCHEM_POLAR_SURFACE_AREA>
116.14

> <JCHEM_REFRACTIVITY>
60.42240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339513 (Glycyl-Tyrosine)
Download
PDB for NP0339513 (Glycyl-Tyrosine)
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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    7    9                                                       
CONECT    6   10   12                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4   14                                                  
CONECT    9    5   11   13                                                  
CONECT   10    6   13   15                                                  
CONECT   11    9   16   17                                                  
CONECT   12    6                                                            
CONECT   13    9   10                                                       
CONECT   14    8                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0339513 (Glycyl-Tyrosine)
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SMILES for NP0339513 (Glycyl-Tyrosine)
NCC(O)=NC(CC1=CC=C(O)C=C1)C(O)=O
Download
INCHI for NP0339513 (Glycyl-Tyrosine)
InChI=1/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H14N2O4
Average Mass238.2430 Da
Monoisotopic Mass238.09536 Da
IUPAC Name2-[(2-amino-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid
Traditional Name2-[(2-amino-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
NCC(O)=NC(CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)
InChI KeyXBGGUPMXALFZOT-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-2.1ChemAxon
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)9.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.42 m³·mol⁻¹ChemAxon
Polarizability23.17 ųChemAxon
Number of Rings1ChemAxon
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 References
  1. Akizawa H, Imajima M, Hanaoka H, Uehara T, Satake S, Arano Y: Renal brush border enzyme-cleavable linkages for low renal radioactivity levels of radiolabeled antibody fragments. Bioconjug Chem. 2013 Feb 20;24(2):291-9. doi: 10.1021/bc300428b. Epub 2013 Jan  31. [PubMed:23330714  ] 
  2. Moller MN, Hatch DM, Kim HY, Porter NA: Superoxide reaction with tyrosyl radicals generates para-hydroperoxy and para-hydroxy derivatives of tyrosine. J Am Chem Soc. 2012 Oct 10;134(40):16773-80. doi: 10.1021/ja307215z. Epub 2012  Sep 28. [PubMed:22989205  ] 
  3. Nakahara T, Yamaguchi H, Uchida R: Effect of temperature on the stability of various peptidases during peptide-enriched soy sauce fermentation. J Biosci Bioeng. 2012 Mar;113(3):355-9. doi: 10.1016/j.jbiosc.2011.11.008. Epub  2011 Dec 8. [PubMed:22153713  ] 
  4. Igarashi K, Yoshioka K, Mizutani K, Miyakoshi M, Murakami T, Akizawa T: Blood pressure-depressing activity of a peptide derived from silkworm fibroin in spontaneously hypertensive rats. Biosci Biotechnol Biochem. 2006 Feb;70(2):517-20. doi: 10.1271/bbb.70.517. [PubMed:16495671  ]