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Showing NP-Card for (2s)-2-{[(2r)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-3-hydroxypropanoic acid (NP0209706)

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Record Information
Version2.0
Created at2022-09-05 07:13:14 UTC
Updated at2022-09-05 07:13:14 UTC
NP-MRD IDNP0209706
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-2-{[(2r)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-3-hydroxypropanoic acid
Description (2s)-2-{[(2r)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-3-hydroxypropanoic acid is found in Trypanosoma brucei.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0209706 ((2s)-2-{[(2r)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-3-hydroxypropanoic acid)


  Mrv1652305031819212D          

 13 12  0  0  0  0            999 V2000
 9987.1925 9988.3890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9987.1925 9987.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9070 9986.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6218 9987.3810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9989.3375 9986.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0532 9987.3810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6218 9988.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9070 9986.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4781 9988.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7635 9988.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4781 9989.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9070 9988.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9070 9989.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0209706 ((2s)-2-{[(2r)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-3-hydroxypropanoic acid)

     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
    2.6420    1.5818    1.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    0.9243    0.3357 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7258   -0.4280    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -1.3665    1.6691 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193    0.6884    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    1.0294    1.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617    0.0510   -0.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -0.2077   -0.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3356    0.5297   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038    0.3505   -1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -1.6715   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -2.4943   -0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -2.1093   -0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    1.2663    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.6072    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.5730   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -0.2170   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -0.9376   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -1.2070    2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -0.2573   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    0.1750    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767    0.1515   -2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    1.6116   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900    1.1620   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688   -2.8056   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 13  1  0
 11 12  2  0
  1 14  1  0
  1 15  1  0
  2 16  1  6
  3 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  1
  9 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
M  END
Download

3D SDF for NP0209706 ((2s)-2-{[(2r)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-3-hydroxypropanoic acid)


  Mrv1652305031819212D          

 13 12  0  0  0  0            999 V2000
 9987.1925 9988.3890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9987.1925 9987.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9070 9986.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6218 9987.3810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9989.3375 9986.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0532 9987.3810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6218 9988.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9070 9986.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4781 9988.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7635 9988.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4781 9989.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9070 9988.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9070 9989.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209706

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4S/c7-3(2-13)5(10)8-4(1-9)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)/t3-,4-/m0/s1

> <INCHI_KEY>
YXQDRIRSAHTJKM-IMJSIDKUSA-N

> <FORMULA>
C6H12N2O4S

> <MOLECULAR_WEIGHT>
208.23

> <EXACT_MASS>
208.051778048

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.694306174964794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-4.378757099513661

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.98037229172966

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4423152747224615

> <JCHEM_PKA_STRONGEST_BASIC>
8.074843020085575

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
47.0647

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0209706 ((2s)-2-{[(2r)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-3-hydroxypropanoic acid)

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PDB for NP0209706 ((2s)-2-{[(2r)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-3-hydroxypropanoic acid)
HEADER    PROTEIN                                 03-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-18         0                                  
HETATM    1  C   UNK     0    8642.7598644.993   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8642.7598643.111   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8644.0938642.339   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8645.4278643.111   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8646.7638642.339   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0    8648.0998643.111   0.000  0.00  0.00           S+0
HETATM    7  N   UNK     0    8645.4278644.650   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    8644.0938640.799   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8641.4268645.759   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8640.0928644.993   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8641.4268647.299   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8644.0938645.759   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8644.0938647.299   0.000  0.00  0.00           O+0
CONECT    1    2    9   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    1   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0209706 ((2s)-2-{[(2r)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-3-hydroxypropanoic acid)
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SMILES for NP0209706 ((2s)-2-{[(2r)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-3-hydroxypropanoic acid)
N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O
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INCHI for NP0209706 ((2s)-2-{[(2r)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-3-hydroxypropanoic acid)
InChI=1S/C6H12N2O4S/c7-3(2-13)5(10)8-4(1-9)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)/t3-,4-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H12N2O4S
Average Mass208.2300 Da
Monoisotopic Mass208.05178 Da
IUPAC Name(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-hydroxypropanoic acid
Traditional Name(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-hydroxypropanoic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O
InChI Identifier
InChI=1S/C6H12N2O4S/c7-3(2-13)5(10)8-4(1-9)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)/t3-,4-/m0/s1
InChI KeyYXQDRIRSAHTJKM-IMJSIDKUSA-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
Trypanosoma bruceiLOTUS Database
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-2.9ALOGPS
logP-4.4ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)8.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.06 m³·mol⁻¹ChemAxon
Polarizability19.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]