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Showing NP-Card for Sulforaphane-cysteine-glycine (NP0334540)

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Record Information
Version2.0
Created at2024-09-10 00:06:19 UTC
Updated at2024-09-10 00:06:19 UTC
NP-MRD IDNP0334540
Secondary Accession NumbersNone
Natural Product Identification
Common NameSulforaphane-cysteine-glycine
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334540 (Sulforaphane-cysteine-glycine)


  Mrv2104 05252302382D          

 21 20  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
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3D MOL for NP0334540 (Sulforaphane-cysteine-glycine)

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3D SDF for NP0334540 (Sulforaphane-cysteine-glycine)

  Mrv2104 05252302382D          

 21 20  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334540

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C11H21N3O4S3/c1-21(18)5-3-2-4-13-11(19)20-7-8(12)10(17)14-6-9(15)16/h8H,2-7,12H2,1H3,(H,13,19)(H,14,17)(H,15,16)

> <INCHI_KEY>
XXNFGCPBPYXDGU-UHFFFAOYNA-N

> <FORMULA>
C11H21N3O4S3

> <MOLECULAR_WEIGHT>
355.49

> <EXACT_MASS>
355.06941969

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.789828199351305

> <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)-(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid

> <JCHEM_LOGP>
-3.846614748463866

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.694221954711935

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9359328355219034

> <JCHEM_PKA_STRONGEST_BASIC>
9.155325145819694

> <JCHEM_POLAR_SURFACE_AREA>
125.34

> <JCHEM_REFRACTIVITY>
89.4773

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(Z)-(2-amino-1-hydroxy-3-{[(E)-(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334540 (Sulforaphane-cysteine-glycine)
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PDB for NP0334540 (Sulforaphane-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      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       6.668   0.770   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      12.003   5.390   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       8.002  -1.540   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0       9.336   0.770   0.000  0.00  0.00           S+0
HETATM   21  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   21                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   13                                                       
CONECT    5    3   21                                                       
CONECT    6    9   14                                                       
CONECT    7    8   20                                                       
CONECT    8    7   10   12                                                  
CONECT    9    6   15   16                                                  
CONECT   10    8   14   17                                                  
CONECT   11   13   19   20                                                  
CONECT   12    8                                                            
CONECT   13    4   11                                                       
CONECT   14    6   10                                                       
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   21                                                            
CONECT   19   11                                                            
CONECT   20    7   11                                                       
CONECT   21    1    5   18                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

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3D PDB for NP0334540 (Sulforaphane-cysteine-glycine)
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SMILES for NP0334540 (Sulforaphane-cysteine-glycine)
CS(=O)CCCC\N=C(/S)SCC(N)C(\O)=N\CC(O)=O
Download
INCHI for NP0334540 (Sulforaphane-cysteine-glycine)
InChI=1/C11H21N3O4S3/c1-21(18)5-3-2-4-13-11(19)20-7-8(12)10(17)14-6-9(15)16/h8H,2-7,12H2,1H3,(H,13,19)(H,14,17)(H,15,16)
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SynonymsNot Available
Chemical FormulaC11H21N3O4S3
Average Mass355.4900 Da
Monoisotopic Mass355.06942 Da
IUPAC Name2-[(Z)-(2-amino-1-hydroxy-3-{[(E)-(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid
Traditional Name[(Z)-(2-amino-1-hydroxy-3-{[(E)-(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid
CAS Registry NumberNot Available
SMILES
CS(=O)CCCC\N=C(/S)SCC(N)C(\O)=N\CC(O)=O
InChI Identifier
InChI=1/C11H21N3O4S3/c1-21(18)5-3-2-4-13-11(19)20-7-8(12)10(17)14-6-9(15)16/h8H,2-7,12H2,1H3,(H,13,19)(H,14,17)(H,15,16)
InChI KeyXXNFGCPBPYXDGU-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-3.8ChemAxon
pKa (Strongest Acidic)2.94ChemAxon
pKa (Strongest Basic)9.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.34 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity89.48 m³·mol⁻¹ChemAxon
Polarizability36.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available