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Showing NP-Card for (2r)-2-amino-3-sulfopropanimidic acid (NP0147317)

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Record Information
Version2.0
Created at2022-09-02 02:54:06 UTC
Updated at2022-09-02 02:54:06 UTC
NP-MRD IDNP0147317
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r)-2-amino-3-sulfopropanimidic acid
DescriptionSCHEMBL618202 belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. (2r)-2-amino-3-sulfopropanimidic acid is found in Streptomyces lincolnensis. Based on a literature review very few articles have been published on SCHEMBL618202.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0147317 ((2r)-2-amino-3-sulfopropanimidic acid)


  Mrv1652309022204542D          

 10  9  0  0  1  0            999 V2000
   -0.6039   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
Download

3D MOL for NP0147317 ((2r)-2-amino-3-sulfopropanimidic acid)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.7874   -1.1290    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890   -0.3957    0.6725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    0.0359   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    1.0292   -1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -0.4229   -0.0652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3056   -1.4457    0.9131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.7151    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973    0.1568    0.0457 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3774   -0.3806   -1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -0.8882    1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036    1.4725    0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    1.9436   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312   -0.8212   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.2874    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -2.4131    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672    1.5537   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    1.1288    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    1.1480    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  7  1  0
  7  8  1  0
  8 11  1  0
  8  9  2  0
  8 10  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  6 14  1  0
  6 15  1  0
  5 13  1  6
  7 16  1  0
  7 17  1  0
 11 18  1  0
  4 12  1  0
  2  1  1  0
M  END
Download

3D SDF for NP0147317 ((2r)-2-amino-3-sulfopropanimidic acid)


  Mrv1652309022204542D          

 10  9  0  0  1  0            999 V2000
   -0.6039   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147317

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](CS(O)(=O)=O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O4S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H2,5,6)(H,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
QJUICSCUFJBBDE-REOHCLBHSA-N

> <FORMULA>
C3H8N2O4S

> <MOLECULAR_WEIGHT>
168.17

> <EXACT_MASS>
168.02047792

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.772520398208693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-sulfopropanimidic acid

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-9.917786626925418

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-1.429638629839614

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.061033063710712

> <JCHEM_PKA_STRONGEST_BASIC>
12.02111898146769

> <JCHEM_POLAR_SURFACE_AREA>
124.46999999999998

> <JCHEM_REFRACTIVITY>
43.1938

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-sulfopropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0147317 ((2r)-2-amino-3-sulfopropanimidic acid)

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PDB for NP0147317 ((2r)-2-amino-3-sulfopropanimidic acid)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  N   UNK     0      -1.127  -4.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.127  -1.540   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0147317 ((2r)-2-amino-3-sulfopropanimidic acid)
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SMILES for NP0147317 ((2r)-2-amino-3-sulfopropanimidic acid)
N[C@@H](CS(O)(=O)=O)C(O)=N
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INCHI for NP0147317 ((2r)-2-amino-3-sulfopropanimidic acid)
InChI=1S/C3H8N2O4S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H2,5,6)(H,7,8,9)/t2-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC3H8N2O4S
Average Mass168.1700 Da
Monoisotopic Mass168.02048 Da
IUPAC Name(2R)-2-amino-3-sulfopropanimidic acid
Traditional Name(2R)-2-amino-3-sulfopropanimidic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CS(O)(=O)=O)C(O)=N
InChI Identifier
InChI=1S/C3H8N2O4S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H2,5,6)(H,7,8,9)/t2-/m0/s1
InChI KeyQJUICSCUFJBBDE-REOHCLBHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces lincolnensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acid amides  
Alternative Parents
Substituents
  • Alpha-amino acid amide
    • 

  • Organic sulfonic acid or derivatives
    • 

  • Organosulfonic acid or derivatives
    • 

  • Organosulfonic acid
    • 

  • Sulfonyl
    • 

  • Alkanesulfonic acid
    • 

  • Carboxamide group
    • 

  • Primary carboxylic acid amide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-2.2ALOGPS
logP-9.9ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)-4.1ChemAxon
pKa (Strongest Basic)12.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.47 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.19 m³·mol⁻¹ChemAxon
Polarizability13.77 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 ID61467398  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54231775  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]