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Showing NP-Card for Iberin-cysteine-glycine (NP0334520)

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Record Information
Version2.0
Created at2024-09-10 00:01:38 UTC
Updated at2024-09-10 00:01:38 UTC
NP-MRD IDNP0334520
Secondary Accession NumbersNone
Natural Product Identification
Common NameIberin-cysteine-glycine
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334520 (Iberin-cysteine-glycine)


  Mrv2104 05252302332D          

 20 19  0  0  0  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
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3D MOL for NP0334520 (Iberin-cysteine-glycine)

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3D SDF for NP0334520 (Iberin-cysteine-glycine)

  Mrv2104 05252302332D          

 20 19  0  0  0  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334520

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C10H19N3O4S3/c1-20(17)4-2-3-12-10(18)19-6-7(11)9(16)13-5-8(14)15/h7H,2-6,11H2,1H3,(H,12,18)(H,13,16)(H,14,15)

> <INCHI_KEY>
DPNSNZWERSTHLI-UHFFFAOYNA-N

> <FORMULA>
C10H19N3O4S3

> <MOLECULAR_WEIGHT>
341.46

> <EXACT_MASS>
341.053769626

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.618204943907685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.344274801486126

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.635690771931083

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.812053822658035

> <JCHEM_PKA_STRONGEST_BASIC>
9.1330880282757

> <JCHEM_POLAR_SURFACE_AREA>
125.34

> <JCHEM_REFRACTIVITY>
84.8327

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334520 (Iberin-cysteine-glycine)
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PDB for NP0334520 (Iberin-cysteine-glycine)
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       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.692  -4.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.025  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.358  -0.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.026  -5.596   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.358  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -5.692  -0.206   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.357   1.334   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -5.692  -3.286   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -7.026  -7.136   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -8.359  -4.826   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.025  -3.286   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0      -1.691   3.644   0.000  0.00  0.00           S+0
HETATM   19  S   UNK     0      -3.025   1.334   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1   20                                                            
CONECT    2    3    4                                                       
CONECT    3    2   12                                                       
CONECT    4    2   20                                                       
CONECT    5    8   13                                                       
CONECT    6    7   19                                                       
CONECT    7    6    9   11                                                  
CONECT    8    5   14   15                                                  
CONECT    9    7   13   16                                                  
CONECT   10   12   18   19                                                  
CONECT   11    7                                                            
CONECT   12    3   10                                                       
CONECT   13    5    9                                                       
CONECT   14    8                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   20                                                            
CONECT   18   10                                                            
CONECT   19    6   10                                                       
CONECT   20    1    4   17                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

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3D PDB for NP0334520 (Iberin-cysteine-glycine)
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SMILES for NP0334520 (Iberin-cysteine-glycine)
CS(=O)CCC\N=C(/S)SCC(N)C(\O)=N\CC(O)=O
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INCHI for NP0334520 (Iberin-cysteine-glycine)
InChI=1/C10H19N3O4S3/c1-20(17)4-2-3-12-10(18)19-6-7(11)9(16)13-5-8(14)15/h7H,2-6,11H2,1H3,(H,12,18)(H,13,16)(H,14,15)
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SynonymsNot Available
Chemical FormulaC10H19N3O4S3
Average Mass341.4600 Da
Monoisotopic Mass341.05377 Da
IUPAC Name2-[(Z)-(2-amino-1-hydroxy-3-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid
Traditional Name[(Z)-(2-amino-1-hydroxy-3-{[(E)-(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid
CAS Registry NumberNot Available
SMILES
CS(=O)CCC\N=C(/S)SCC(N)C(\O)=N\CC(O)=O
InChI Identifier
InChI=1/C10H19N3O4S3/c1-20(17)4-2-3-12-10(18)19-6-7(11)9(16)13-5-8(14)15/h7H,2-6,11H2,1H3,(H,12,18)(H,13,16)(H,14,15)
InChI KeyDPNSNZWERSTHLI-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-4.3ChemAxon
pKa (Strongest Acidic)2.81ChemAxon
pKa (Strongest Basic)9.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.34 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity84.83 m³·mol⁻¹ChemAxon
Polarizability34.62 ųChemAxon
Number of Rings0ChemAxon
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 ReferencesNot Available