Np mrd loader

Showing NP-Card for FR-900130 (NP0022151)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-01-06 07:22:31 UTC
Updated at2021-07-15 17:38:16 UTC
NP-MRD IDNP0022151
Secondary Accession NumbersNone
Natural Product Identification
Common NameFR-900130
Provided ByNPAtlasNPAtlas Logo
Description FR-900130 is found in Streptomyces catenulae. FR-900130 was first documented in 1980 (PMID: 7380723). Based on a literature review very few articles have been published on 2-(ethynylamino)acetic acid.
Structure
Data?1624507030
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022151 (FR-900130)


  Mrv1652306242105213D          

 12 11  0  0  0  0            999 V2000
    2.3513   -0.5359    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -0.8153    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -1.1508   -0.2969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.1431   -0.9379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2303    0.6240    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    0.2965    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    1.6440   -0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -0.2777    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -2.1556   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    0.5463   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.6084   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    2.5759   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
Download

3D MOL for NP0022151 (FR-900130)

     RDKit          3D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.3513   -0.5359    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -0.8153    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -1.1508   -0.2969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.1431   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    0.6240    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    0.2965    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    1.6440   -0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -0.2777    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -2.1556   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    0.5463   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.6084   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    2.5759   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  7 12  1  0
M  END
Download

3D SDF for NP0022151 (FR-900130)


  Mrv1652306242105213D          

 12 11  0  0  0  0            999 V2000
    2.3513   -0.5359    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -0.8153    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -1.1508   -0.2969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.1431   -0.9379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2303    0.6240    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    0.2965    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    1.6440   -0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -0.2777    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -2.1556   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    0.5463   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.6084   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    2.5759   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])N([H])C#C[H]

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO2/c1-2-5-3-4(6)7/h1,5H,3H2,(H,6,7)

> <INCHI_KEY>
ANXDEIFQHQXTFG-UHFFFAOYSA-N

> <FORMULA>
C4H5NO2

> <MOLECULAR_WEIGHT>
99.089

> <EXACT_MASS>
99.032028405

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.163910921801861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(ethynylamino)acetic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-3.355949343885547

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7416698682994802

> <JCHEM_PKA_STRONGEST_BASIC>
9.010627520913467

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
22.0643

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(ethynylamino)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022151 (FR-900130)

     RDKit          3D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.3513   -0.5359    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -0.8153    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -1.1508   -0.2969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.1431   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    0.6240    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    0.2965    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    1.6440   -0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -0.2777    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -2.1556   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    0.5463   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.6084   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    2.5759   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  7 12  1  0
M  END
Download

PDB for NP0022151 (FR-900130)

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.351  -0.536   1.289  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.452  -0.815   0.559  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.389  -1.151  -0.297  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.393  -0.143  -0.938  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.230   0.624   0.025  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.157   0.297   1.264  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.060   1.644  -0.337  0.00  0.00           O+0
HETATM    8  H   UNK     0       3.138  -0.278   1.950  0.00  0.00           H+0
HETATM    9  H   UNK     0       0.170  -2.156  -0.462  0.00  0.00           H+0
HETATM   10  H   UNK     0       0.238   0.546  -1.556  0.00  0.00           H+0
HETATM   11  H   UNK     0      -1.086  -0.608  -1.667  0.00  0.00           H+0
HETATM   12  H   UNK     0      -1.813   2.576  -0.564  0.00  0.00           H+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10   11                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5   12                                                       
CONECT    8    1                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for NP0022151 (FR-900130)

Download
SMILES for NP0022151 (FR-900130)
[H]OC(=O)C([H])([H])N([H])C#C[H]
Download
INCHI for NP0022151 (FR-900130)
InChI=1S/C4H5NO2/c1-2-5-3-4(6)7/h1,5H,3H2,(H,6,7)
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
2-(Ethynylamino)acetateGenerator
Chemical FormulaC4H5NO2
Average Mass99.0890 Da
Monoisotopic Mass99.03203 Da
IUPAC Name2-(ethynylamino)acetic acid
Traditional Name(ethynylamino)acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CNC#C
InChI Identifier
InChI=1S/C4H5NO2/c1-2-5-3-4(6)7/h1,5H,3H2,(H,6,7)
InChI KeyANXDEIFQHQXTFG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces catenulaeNPAtlas
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-0.66ALOGPS
logP-3.4ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.74ChemAxon
pKa (Strongest Basic)9.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.06 m³·mol⁻¹ChemAxon
Polarizability9.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA021067  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID67038677  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91216343  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kuroda Y, Okuhara M, Goto T, Kohsaka M, Aoki H, Imanaka H: FR-900130, a novel amino acid antibiotic. II. Isolation and structure elucidation of the acetyl derivative of FR-900130. J Antibiot (Tokyo). 1980 Feb;33(2):132-6. doi: 10.7164/antibiotics.33.132. [PubMed:7380723  ]