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Showing NP-Card for Cysteine hydrochloride (NP0337324)

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Record Information
Version2.0
Created at2024-09-11 10:20:04 UTC
Updated at2024-09-11 10:20:04 UTC
NP-MRD IDNP0337324
Secondary Accession NumbersNone
Natural Product Identification
Common NameCysteine hydrochloride
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337324 (Cysteine hydrochloride)


  Mrv2104 05262312522D          

  8  6  0  0  0  0            999 V2000
   -0.2066   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    0.4534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.4534    0.0000 Cl  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  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for NP0337324 (Cysteine hydrochloride)

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3D SDF for NP0337324 (Cysteine hydrochloride)

  Mrv2104 05262312522D          

  8  6  0  0  0  0            999 V2000
   -0.2066   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    0.4534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.4534    0.0000 Cl  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  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337324

> <DATABASE_NAME>
NP-MRD

> <SMILES>
Cl.NC(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H

> <INCHI_KEY>
IFQSXNOEEPCSLW-UHFFFAOYNA-N

> <FORMULA>
C3H8ClNO2S

> <MOLECULAR_WEIGHT>
157.61

> <EXACT_MASS>
156.9964274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.464701938988542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-sulfanylpropanoic acid hydrochloride

> <JCHEM_LOGP>
-2.7921332976482773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.171891903949282

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.345995198078135

> <JCHEM_PKA_STRONGEST_BASIC>
9.053809511128133

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
28.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337324 (Cysteine hydrochloride)
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PDB for NP0337324 (Cysteine hydrochloride)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -0.386  -1.616   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.770  -0.846   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.002  -1.616   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0      -4.388   0.846   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -3.002   1.616   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.770   0.692   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.386   1.462   0.000  0.00  0.00           N+0
HETATM    8 Cl   UNK     0       4.388  -0.846   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   12    0
END

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3D PDB for NP0337324 (Cysteine hydrochloride)
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SMILES for NP0337324 (Cysteine hydrochloride)
Cl.NC(CS)C(O)=O
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INCHI for NP0337324 (Cysteine hydrochloride)
InChI=1/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H
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SynonymsNot Available
Chemical FormulaC3H8ClNO2S
Average Mass157.6100 Da
Monoisotopic Mass156.99643 Da
IUPAC Name2-amino-3-sulfanylpropanoic acid hydrochloride
Traditional Namecysteine hydrochloride
CAS Registry NumberNot Available
SMILES
Cl.NC(CS)C(O)=O
InChI Identifier
InChI=1/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H
InChI KeyIFQSXNOEEPCSLW-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-2.8ChemAxon
pKa (Strongest Acidic)2.35ChemAxon
pKa (Strongest Basic)9.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.22 m³·mol⁻¹ChemAxon
Polarizability11.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available