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Showing NP-Card for Iberin-N-acetyl-cysteine (NP0334522)

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Record Information
Version2.0
Created at2024-09-10 00:02:08 UTC
Updated at2024-09-10 00:02:08 UTC
NP-MRD IDNP0334522
Secondary Accession NumbersNone
Natural Product Identification
Common NameIberin-N-acetyl-cysteine
DescriptionNULL
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334522 (Iberin-N-acetyl-cysteine)


  Mrv2104 05252302342D          

 19 18  0  0  0  0            999 V2000
   -8.1908    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -7.4763   -0.1914    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
   -6.7618   -2.2539    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
   -3.9039   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -2.6664    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  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
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3D MOL for NP0334522 (Iberin-N-acetyl-cysteine)

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3D SDF for NP0334522 (Iberin-N-acetyl-cysteine)

  Mrv2104 05252302342D          

 19 18  0  0  0  0            999 V2000
   -8.1908    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -7.4763   -0.1914    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
   -6.7618   -2.2539    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
   -3.9039   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -2.6664    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  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(O)=N\C(CS\C(S)=N\CCCS(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H18N2O4S3/c1-7(13)12-8(9(14)15)6-18-10(17)11-4-3-5-19(2)16/h8H,3-6H2,1-2H3,(H,11,17)(H,12,13)(H,14,15)

> <INCHI_KEY>
RBVJIAJZFANPKT-UHFFFAOYNA-N

> <FORMULA>
C10H18N2O4S3

> <MOLECULAR_WEIGHT>
326.44

> <EXACT_MASS>
326.04287059

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.134116529818726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(Z)-(1-hydroxyethylidene)amino]-3-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

> <JCHEM_LOGP>
-1.3361402576951487

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.708388412311514

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.37428915033789

> <JCHEM_PKA_STRONGEST_BASIC>
4.426644345652329

> <JCHEM_POLAR_SURFACE_AREA>
99.32

> <JCHEM_REFRACTIVITY>
81.47300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(Z)-(1-hydroxyethylidene)amino]-3-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334522 (Iberin-N-acetyl-cysteine)
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PDB for NP0334522 (Iberin-N-acetyl-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     -15.289   0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.619  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.954  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.286  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.288  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.956  -0.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.622  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.622  -4.207   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.621  -1.897   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -7.287  -2.667   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0     -13.956  -1.897   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0     -12.622   0.413   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0     -11.288  -4.977   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0     -13.956  -4.977   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.953  -4.207   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -8.621  -0.357   0.000  0.00  0.00           S+0
HETATM   18  S   UNK     0      -9.955  -2.667   0.000  0.00  0.00           S+0
HETATM   19  S   UNK     0      -1.953  -2.667   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2   19                                                            
CONECT    3    4    5                                                       
CONECT    4    3   11                                                       
CONECT    5    3   19                                                       
CONECT    6    8   18                                                       
CONECT    7    1   12   13                                                  
CONECT    8    6    9   12                                                  
CONECT    9    8   14   15                                                  
CONECT   10   11   17   18                                                  
CONECT   11    4   10                                                       
CONECT   12    7    8                                                       
CONECT   13    7                                                            
CONECT   14    9                                                            
CONECT   15    9                                                            
CONECT   16   19                                                            
CONECT   17   10                                                            
CONECT   18    6   10                                                       
CONECT   19    2    5   16                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

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3D PDB for NP0334522 (Iberin-N-acetyl-cysteine)
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SMILES for NP0334522 (Iberin-N-acetyl-cysteine)
C\C(O)=N\C(CS\C(S)=N\CCCS(C)=O)C(O)=O
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INCHI for NP0334522 (Iberin-N-acetyl-cysteine)
InChI=1/C10H18N2O4S3/c1-7(13)12-8(9(14)15)6-18-10(17)11-4-3-5-19(2)16/h8H,3-6H2,1-2H3,(H,11,17)(H,12,13)(H,14,15)
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SynonymsNot Available
Chemical FormulaC10H18N2O4S3
Average Mass326.4400 Da
Monoisotopic Mass326.04287 Da
IUPAC Name2-[(Z)-(1-hydroxyethylidene)amino]-3-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid
Traditional Name2-[(Z)-(1-hydroxyethylidene)amino]-3-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid
CAS Registry NumberNot Available
SMILES
C\C(O)=N\C(CS\C(S)=N\CCCS(C)=O)C(O)=O
InChI Identifier
InChI=1/C10H18N2O4S3/c1-7(13)12-8(9(14)15)6-18-10(17)11-4-3-5-19(2)16/h8H,3-6H2,1-2H3,(H,11,17)(H,12,13)(H,14,15)
InChI KeyRBVJIAJZFANPKT-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-1.3ChemAxon
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)4.43ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.32 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity81.47 m³·mol⁻¹ChemAxon
Polarizability33.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available