Np mrd loader

Showing NP-Card for Pro-Ile (NP0340147)

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Record Information
Version2.0
Created at2024-09-12 01:45:18 UTC
Updated at2024-09-12 01:45:19 UTC
NP-MRD IDNP0340147
Secondary Accession NumbersNone
Natural Product Identification
Common NamePro-Ile
Description Pro-Ile was first documented in 2017 (PMID: 28342601).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0340147 (Pro-Ile)


  Mrv1652304032019082D          

 19 19  0  0  1  0            999 V2000
    3.0301   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1735    1.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4590   -0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1735    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    1.9435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    1.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  6  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  6  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  1  0  0  0
 13 10  2  0  0  0  0
 10 14  1  4  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  1  0  0  0
  8 18  1  1  0  0  0
  9 19  1  1  0  0  0
M  END
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3D MOL for NP0340147 (Pro-Ile)

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3D SDF for NP0340147 (Pro-Ile)

  Mrv1652304032019082D          

 19 19  0  0  1  0            999 V2000
    3.0301   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1735    1.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4590   -0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1735    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    1.9435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    1.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  6  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  6  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  1  0  0  0
 13 10  2  0  0  0  0
 10 14  1  4  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  1  0  0  0
  8 18  1  1  0  0  0
  9 19  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0340147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](C)(CC)[C@]([H])(N=C(O)[C@]1([H])CCCN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1

> <INCHI_KEY>
OCYROESYHWUPBP-CIUDSAMLSA-N

> <FORMULA>
C11H20N2O3

> <MOLECULAR_WEIGHT>
228.292

> <EXACT_MASS>
228.147392512

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.677638975156306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-({hydroxy[(2S)-pyrrolidin-2-yl]methylidene}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.1347925946723978

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.474751670906138

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3990373124244107

> <JCHEM_PKA_STRONGEST_BASIC>
9.746995249887926

> <JCHEM_POLAR_SURFACE_AREA>
81.92

> <JCHEM_REFRACTIVITY>
59.480000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-{[hydroxy((2S)-pyrrolidin-2-yl)methylidene]amino}-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0340147 (Pro-Ile)
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PDB for NP0340147 (Pro-Ile)
HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       5.656  -4.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.656  -1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.990  -3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.887   5.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.411   3.628   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.427   5.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.657   2.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.323  -1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.657   1.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.657  -1.897   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.903   3.628   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       8.323   0.413   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      10.991   0.413   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.991  -1.127   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.657  -3.437   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0       5.656  -2.667   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       8.285   2.023   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       8.323  -2.667   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4   12                                                       
CONECT    7    2    3    9   17                                             
CONECT    8    5   10   12   18                                             
CONECT    9    7   11   13   19                                             
CONECT   10    8   13   14                                                  
CONECT   11    9   15   16                                                  
CONECT   12    6    8                                                       
CONECT   13    9   10                                                       
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16   11                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for NP0340147 (Pro-Ile)
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SMILES for NP0340147 (Pro-Ile)
[H][C@](C)(CC)[C@]([H])(N=C(O)[C@]1([H])CCCN1)C(O)=O
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INCHI for NP0340147 (Pro-Ile)
InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
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View in JSmol
Synonyms
ValueSource
L-Pro-L-ileChEBI
N-L-Prolyl-L-isoleucineChEBI
PIChEBI
ProlylisoleucineChEBI
Chemical FormulaC11H20N2O3
Average Mass228.2920 Da
Monoisotopic Mass228.14739 Da
IUPAC Name(2S,3S)-2-({hydroxy[(2S)-pyrrolidin-2-yl]methylidene}amino)-3-methylpentanoic acid
Traditional Name(2S,3S)-2-{[hydroxy((2S)-pyrrolidin-2-yl)methylidene]amino}-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](C)(CC)[C@]([H])(N=C(O)[C@]1([H])CCCN1)C(O)=O
InChI Identifier
InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
InChI KeyOCYROESYHWUPBP-CIUDSAMLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct Parent1,2-aminoalcohols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • 1,2-aminoalcohol
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Primary aliphatic amine
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-0.67ALOGPS
logP-1.1ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.4ChemAxon
pKa (Strongest Basic)9.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area81.92 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity59.48 m³·mol⁻¹ChemAxon
Polarizability24.68 ųChemAxon
Number of Rings1ChemAxon
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 Compound7079600  
PDB IDNot Available
ChEBI ID74790  
Good Scents IDNot Available
References
General References
  1. Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. [PubMed:28342601  ]