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Showing NP-Card for Histidinyl-Cysteine (NP0339516)

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Record Information
Version2.0
Created at2024-09-11 22:13:32 UTC
Updated at2024-09-11 22:13:32 UTC
NP-MRD IDNP0339516
Secondary Accession NumbersNone
Natural Product Identification
Common NameHistidinyl-Cysteine
Description Histidinyl-Cysteine was first documented in 2021 (PMID: 33531582). Based on a literature review very few articles have been published on Histidinyl-Cysteine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339516 (Histidinyl-Cysteine)


  Mrv2104 05272300452D          

 17 17  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    5.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    4.4143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  4  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
M  END
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3D MOL for NP0339516 (Histidinyl-Cysteine)

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3D SDF for NP0339516 (Histidinyl-Cysteine)

  Mrv2104 05272300452D          

 17 17  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    5.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    4.4143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  4  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339516

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C9H14N4O3S/c10-6(1-5-2-11-4-12-5)8(14)13-7(3-17)9(15)16/h2,4,6-7,17H,1,3,10H2,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
MAJYPBAJPNUFPV-UHFFFAOYNA-N

> <FORMULA>
C9H14N4O3S

> <MOLECULAR_WEIGHT>
258.3

> <EXACT_MASS>
258.078661501

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.34892433807925

> <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-sulfanylpropanoic acid

> <JCHEM_LOGP>
-4.9242718630007225

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.943302443332676

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0429303626073803

> <JCHEM_PKA_STRONGEST_BASIC>
9.421065027629218

> <JCHEM_POLAR_SURFACE_AREA>
124.59000000000002

> <JCHEM_REFRACTIVITY>
63.6044

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339516 (Histidinyl-Cysteine)
Download
PDB for NP0339516 (Histidinyl-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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.061   9.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.727   8.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.393   9.010   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.727   3.620   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.727   6.700   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.060   8.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.393  10.550   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       6.394   8.240   0.000  0.00  0.00           S+0
CONECT    1    5    6                                                       
CONECT    2    5   11                                                       
CONECT    3    7   17                                                       
CONECT    4   11   12                                                       
CONECT    5    1    2   12                                                  
CONECT    6    1    8   10                                                  
CONECT    7    3    9   13                                                  
CONECT    8    6   13   14                                                  
CONECT    9    7   15   16                                                  
CONECT   10    6                                                            
CONECT   11    2    4                                                       
CONECT   12    4    5                                                       
CONECT   13    7    8                                                       
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17    3                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

Download
3D PDB for NP0339516 (Histidinyl-Cysteine)
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SMILES for NP0339516 (Histidinyl-Cysteine)
NC(CC1=CN=CN1)C(O)=NC(CS)C(O)=O
Download
INCHI for NP0339516 (Histidinyl-Cysteine)
InChI=1/C9H14N4O3S/c10-6(1-5-2-11-4-12-5)8(14)13-7(3-17)9(15)16/h2,4,6-7,17H,1,3,10H2,(H,11,12)(H,13,14)(H,15,16)
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H14N4O3S
Average Mass258.3000 Da
Monoisotopic Mass258.07866 Da
IUPAC Name2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulfanylpropanoic acid
Traditional Name2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-3-sulfanylpropanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC1=CN=CN1)C(O)=NC(CS)C(O)=O
InChI Identifier
InChI=1/C9H14N4O3S/c10-6(1-5-2-11-4-12-5)8(14)13-7(3-17)9(15)16/h2,4,6-7,17H,1,3,10H2,(H,11,12)(H,13,14)(H,15,16)
InChI KeyMAJYPBAJPNUFPV-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-4.9ChemAxon
pKa (Strongest Acidic)3.04ChemAxon
pKa (Strongest Basic)9.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area124.59 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity63.6 m³·mol⁻¹ChemAxon
Polarizability25.35 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. Ashokan M, Ramesha KP, Hallur S, Karthikkeyan G, Rana E, Azharuddin N, Raj SR, Jeyakumar S, Kumaresan A, Kataktalware MA, Das DN, Keshava Prasad TS: Differences in milk metabolites in Malnad Gidda (Bos indicus) cows reared under pasture-based feeding system. Sci Rep. 2021 Feb 2;11(1):2831. doi: 10.1038/s41598-021-82412-z. [PubMed:33531582  ]