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Showing NP-Card for Iberin-cysteine (NP0334519)

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Record Information
Version2.0
Created at2024-09-10 00:01:17 UTC
Updated at2024-09-10 00:01:17 UTC
NP-MRD IDNP0334519
Secondary Accession NumbersNone
Natural Product Identification
Common NameIberin-cysteine
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334519 (Iberin-cysteine)


  Mrv2104 05252302332D          

 16 15  0  0  0  0            999 V2000
   -0.3316   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1908   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -0.1914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
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3D MOL for NP0334519 (Iberin-cysteine)

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3D SDF for NP0334519 (Iberin-cysteine)

  Mrv2104 05252302332D          

 16 15  0  0  0  0            999 V2000
   -0.3316   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1908   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -0.1914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS(=O)CCC\N=C(/S)SCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C8H16N2O3S3/c1-16(13)4-2-3-10-8(14)15-5-6(9)7(11)12/h6H,2-5,9H2,1H3,(H,10,14)(H,11,12)

> <INCHI_KEY>
TVMBFSAEYQAFEF-UHFFFAOYNA-N

> <FORMULA>
C8H16N2O3S3

> <MOLECULAR_WEIGHT>
284.41

> <EXACT_MASS>
284.032305905

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
29.19486467321211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

> <JCHEM_LOGP>
-3.2254903227355096

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.27335499754114

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6704843083066812

> <JCHEM_PKA_STRONGEST_BASIC>
9.064801896419945

> <JCHEM_POLAR_SURFACE_AREA>
92.75

> <JCHEM_REFRACTIVITY>
71.50750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334519 (Iberin-cysteine)
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PDB for NP0334519 (Iberin-cysteine)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.619  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.954  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.286  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.288  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.622  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.956  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.621  -1.897   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -12.622  -4.207   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -7.287  -2.667   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0     -15.289  -2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0     -13.956  -0.357   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.953  -4.207   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -8.621  -0.357   0.000  0.00  0.00           S+0
HETATM   15  S   UNK     0      -9.955  -2.667   0.000  0.00  0.00           S+0
HETATM   16  S   UNK     0      -1.953  -2.667   0.000  0.00  0.00           S+0
CONECT    1   16                                                            
CONECT    2    3    4                                                       
CONECT    3    2   10                                                       
CONECT    4    2   16                                                       
CONECT    5    6   15                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6   11   12                                                  
CONECT    8   10   14   15                                                  
CONECT    9    6                                                            
CONECT   10    3    8                                                       
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13   16                                                            
CONECT   14    8                                                            
CONECT   15    5    8                                                       
CONECT   16    1    4   13                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

Download
3D PDB for NP0334519 (Iberin-cysteine)
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SMILES for NP0334519 (Iberin-cysteine)
CS(=O)CCC\N=C(/S)SCC(N)C(O)=O
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INCHI for NP0334519 (Iberin-cysteine)
InChI=1/C8H16N2O3S3/c1-16(13)4-2-3-10-8(14)15-5-6(9)7(11)12/h6H,2-5,9H2,1H3,(H,10,14)(H,11,12)
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H16N2O3S3
Average Mass284.4100 Da
Monoisotopic Mass284.03231 Da
IUPAC Name2-amino-3-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid
Traditional Name2-amino-3-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid
CAS Registry NumberNot Available
SMILES
CS(=O)CCC\N=C(/S)SCC(N)C(O)=O
InChI Identifier
InChI=1/C8H16N2O3S3/c1-16(13)4-2-3-10-8(14)15-5-6(9)7(11)12/h6H,2-5,9H2,1H3,(H,10,14)(H,11,12)
InChI KeyTVMBFSAEYQAFEF-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-3.2ChemAxon
pKa (Strongest Acidic)1.67ChemAxon
pKa (Strongest Basic)9.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.75 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity71.51 m³·mol⁻¹ChemAxon
Polarizability29.19 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available