NP-MRD: Showing NP-Card for (2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1r,2s,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid (NP0250630)

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Record Information

Version

2.0

Created at

2022-09-07 13:31:13 UTC

Updated at

2022-09-07 13:31:13 UTC

NP-MRD ID

NP0250630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1r,2s,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid

Description

Bacilysin, also known as tetaine or antibiotic KM 208, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. A non-ribosomally synthesised dipeptide that consists of L-alanyl and anticapsin units linked by a peptide bond. (2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1r,2s,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid was first documented in 2020 (PMID: 31989543). Bacilysin is a very strong basic compound (based on its pKa) (PMID: 32331719) (PMID: 32190658) (PMID: 32160477) (PMID: 32134000).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.3032    0.3607   -2.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037   -0.6808   -0.9818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6389   -0.1693    0.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -0.9016   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -1.3532   -1.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -0.6254    0.2817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -0.8564    0.3128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2734    0.4366    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    0.3582    0.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3182    1.7715    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    1.7065    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689    0.7136    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735    0.5735    0.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -0.0898   -0.8851 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8366    0.7320   -1.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -0.1623   -0.7455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0951   -1.8919    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -2.4549    2.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984   -2.3226    1.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    1.0526   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595   -0.1124   -3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836    1.0108   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -1.6579   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485   -0.8877    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056    0.6426    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505   -0.2568    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878   -1.2454   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    0.8718    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    1.1856   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -0.2209    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    2.1510    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    2.4411   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390    1.5362    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    2.7442    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -0.8479   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -1.0098   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -2.5413    2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  7 17  1  0
 17 19  1  0
 17 18  2  0
 16  9  1  0
 16 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  6
  3 24  1  0
  3 25  1  0
  6 26  1  0
  7 27  1  6
  8 28  1  0
  8 29  1  0
  9 30  1  1
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  6
 16 36  1  6
 19 37  1  0
M  END


  Mrv1652307082021332D          

 19 20  0  0  1  0            999 V2000
    0.7987    1.2397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7987    0.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5132    0.0021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2278    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    2.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    0.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -1.2411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1270   -0.6665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -2.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -2.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -0.6628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8240   -1.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -1.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  1  0  0  0
  2  8  1  1  0  0  0
  3  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6-,7-,9+,10-/m0/s1

> <INCHI_KEY>
XFOUAXMJRHNTOP-PFQXTLEHSA-N

> <FORMULA>
C12H18N2O5

> <MOLECULAR_WEIGHT>
270.285

> <EXACT_MASS>
270.121571688

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.48488456929312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-3.1414692931523294

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.394199781287025

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4514257320964967

> <JCHEM_PKA_STRONGEST_BASIC>
8.188615005805097

> <JCHEM_POLAR_SURFACE_AREA>
118.71999999999998

> <JCHEM_REFRACTIVITY>
63.3771

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUL-20         0                                  
HETATM    1  C   UNK     0       1.491   2.314   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.491   0.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.825   0.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.159   0.774   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.159   2.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.825   3.084   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.825   4.624   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.157   1.544   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.825  -1.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.472  -2.317   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.237  -1.244   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.473  -3.846   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.820  -4.624   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.153  -4.609   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.538  -1.995   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.852  -1.237   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.538  -3.538   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -4.159  -1.992   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.852   0.312   0.000  0.00  0.00           C+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    1    2                                                       
CONECT    9    3   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   15                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16   17                                                  
CONECT   16   15   18   19                                                  
CONECT   17   15                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

View in JSmol

Synonyms

Value	Source
Antibiotic KM 208	ChEBI
N-L-Alanyl-3-(5-oxo-7-oxabicyclo(4.1.0)hept-2-yl)-L-alanine	ChEBI
Tetaine	ChEBI
Bacillin	MeSH
Ala-(2,3-epoxycyclohexanone-4)-ala	MeSH

Chemical Formula

C₁₂H₁₈N₂O₅

Average Mass

270.2850 Da

Monoisotopic Mass

270.12157 Da

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(O)=O

InChI Identifier

InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6-,7-,9+,10-/m0/s1

InChI Key

XFOUAXMJRHNTOP-PFQXTLEHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Carbocyclic fatty acid
Oxepane
Fatty acyl
Amino acid or derivatives
Amino acid
Carboxamide group
Ketone
Secondary carboxylic acid amide
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Primary aliphatic amine
Organic oxide
Carbonyl group
Primary amine
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

peptide antibiotic (CHEBI:72687 )
epoxide (CHEBI:72687 )
dipeptide (CHEBI:72687 )
alicyclic ketone (CHEBI:72687 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.2	ALOGPS
logP	-3.1	ChemAxon
logS	-0.71	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.38 m³·mol⁻¹	ChemAxon
Polarizability	26.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34448474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86583338

PDB ID

Not Available

ChEBI ID

72687

Good Scents ID

Not Available

References

General References

Ertekin O, Kutnu M, Taskin AA, Demir M, Karatas AY, Ozcengiz G: Analysis of a bac operon-silenced strain suggests pleiotropic effects of bacilysin in Bacillus subtilis. J Microbiol. 2020 Apr;58(4):297-313. doi: 10.1007/s12275-020-9064-0. Epub 2020 Jan 28. [PubMed:31989543 ]
Wang T, Zhang YF, Ning LX, Wang YF, Liu XH, Li R, Chen XE: l-amino acid ligase: A promising alternative for the biosynthesis of l-dipeptides. Enzyme Microb Technol. 2020 May;136:109537. doi: 10.1016/j.enzmictec.2020.109537. Epub 2020 Feb 26. [PubMed:32331719 ]
Lv J, Da R, Cheng Y, Tuo X, Wei J, Jiang K, Monisayo AO, Han B: Mechanism of Antibacterial Activity of Bacillus amyloliquefaciens C-1 Lipopeptide toward Anaerobic Clostridium difficile. Biomed Res Int. 2020 Mar 3;2020:3104613. doi: 10.1155/2020/3104613. eCollection 2020. [PubMed:32190658 ]
Li Q, Liao S, Wei J, Xing D, Xiao Y, Yang Q: Isolation of Bacillus subtilis strain SEM-2 from silkworm excrement and characterisation of its antagonistic effect against Fusarium spp. Can J Microbiol. 2020 Jun;66(6):401-412. doi: 10.1139/cjm-2019-0621. Epub 2020 Mar 11. [PubMed:32160477 ]
Deshmukh A, Gopal B: Structural insights into the catalytic mechanism of Bacillus subtilis BacF. Acta Crystallogr F Struct Biol Commun. 2020 Mar 1;76(Pt 3):145-151. doi: 10.1107/S2053230X20001636. Epub 2020 Mar 3. [PubMed:32134000 ]
LOTUS database [Link]

Showing NP-Card for (2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1r,2s,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid (NP0250630)

MOL for NP0250630 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1r,2s,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid)

3D MOL for NP0250630 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1r,2s,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid)

3D SDF for NP0250630 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1r,2s,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid)

3D-SDF for NP0250630 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1r,2s,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid)

PDB for NP0250630 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1r,2s,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid)

3D PDB for NP0250630 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1r,2s,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid)

SMILES for NP0250630 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1r,2s,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid)

INCHI for NP0250630 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1r,2s,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid)

Structure for NP0250630 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1r,2s,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid)

3D Structure for NP0250630 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1r,2s,6r)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid)