NP-MRD: Showing NP-Card for (2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1s)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid (NP0183946)

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Record Information

Version

2.0

Created at

2022-09-03 22:56:38 UTC

Updated at

2022-09-03 22:56:38 UTC

NP-MRD ID

NP0183946

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1s)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid

Description

Chlorotetaine 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. (2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1s)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid was first documented in 2009 (PMID: 19941639). Based on a literature review a small amount of articles have been published on Chlorotetaine (PMID: 34452257) (PMID: 30417659) (PMID: 26140441) (PMID: 20070370).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 36  0  0  0  0  0  0  0  0999 V2000
    4.1200   -0.7194   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837   -0.0100   -0.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8102   -0.7903    0.7761 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    0.2283    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    0.8697    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -0.1302   -0.4497 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    0.1734    0.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7471   -0.2062   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    0.1024   -0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2935    1.5234    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    1.8973    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701    3.5615    0.8301 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    0.8790    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    0.9733    1.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900   -0.2504   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -0.2773   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -0.4901    1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.2729    2.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -1.3881    1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -0.1482   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -0.7888   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -1.7603   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    0.9636   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523   -0.7865    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -1.7719    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    0.8874    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    1.2765    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    0.3672   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -1.2845   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -0.5671    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282    2.2831   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081   -1.2273    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3253   -0.1291   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -1.2622   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993    0.4896   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -2.2148    2.3251 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 16  1  0
 16 15  1  0
 15 13  1  0
 13 14  2  0
 13 11  1  0
 11 12  1  0
 11 10  2  0
  7 17  1  0
 17 19  1  0
 17 18  2  0
 10  9  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
  5 26  1  0
  7 27  1  1
  8 28  1  0
  8 29  1  0
  9 30  1  1
 16 34  1  0
 16 35  1  0
 15 32  1  0
 15 33  1  0
 10 31  1  0
 19 36  1  0
M  END


  Mrv1652309042200562D          

 19 19  0  0  1  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  4  0  0  0
  4  6  2  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0183946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](N)C(O)=N[C@@H](C[C@@H]1CCC(=O)C(Cl)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17ClN2O4/c1-6(14)11(17)15-9(12(18)19)5-7-2-3-10(16)8(13)4-7/h4,6-7,9H,2-3,5,14H2,1H3,(H,15,17)(H,18,19)/t6-,7+,9-/m0/s1

> <INCHI_KEY>
IHGHMCQJNXVBNO-OOZYFLPDSA-N

> <FORMULA>
C12H17ClN2O4

> <MOLECULAR_WEIGHT>
288.73

> <EXACT_MASS>
288.0876847

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.369266411308576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-3-[(1S)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid

> <JCHEM_LOGP>
-1.4991458084393885

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.099572614220754

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.057292567410649

> <JCHEM_PKA_STRONGEST_BASIC>
9.369635640807495

> <JCHEM_POLAR_SURFACE_AREA>
112.98

> <JCHEM_REFRACTIVITY>
70.5168

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-3-[(1S)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   9.240   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    9                                                       
CONECT   17    7   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₇ClN₂O₄

Average Mass

288.7300 Da

Monoisotopic Mass

288.08768 Da

IUPAC Name

(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-3-[(1S)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid

Traditional Name

(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-3-[(1S)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](N)C(O)=N[C@@H](C[C@@H]1CCC(=O)C(Cl)=C1)C(O)=O

InChI Identifier

InChI=1S/C12H17ClN2O4/c1-6(14)11(17)15-9(12(18)19)5-7-2-3-10(16)8(13)4-7/h4,6-7,9H,2-3,5,14H2,1H3,(H,15,17)(H,18,19)/t6-,7+,9-/m0/s1

InChI Key

IHGHMCQJNXVBNO-OOZYFLPDSA-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 or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Cyclohexenone
Alpha-haloketone
Alpha-chloroketone
Amino acid
Cyclic ketone
Secondary carboxylic acid amide
Ketone
Carboxamide group
Amino acid or derivatives
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

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	-1.5	ChemAxon
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	9.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	70.52 m³·mol⁻¹	ChemAxon
Polarizability	28.37 Å³	ChemAxon
Number of Rings	1	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14395699

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ferreira WT, Hong HA, Hess M, Adams JRG, Wood H, Bakun K, Tan S, Baccigalupi L, Ferrari E, Brisson A, Ricca E, Teresa Rejas M, Meijer WJJ, Soloviev M, Cutting SM: Micellar Antibiotics of Bacillus. Pharmaceutics. 2021 Aug 19;13(8):1296. doi: 10.3390/pharmaceutics13081296. [PubMed:34452257 ]
Liu XH, Zhao JF, Wang T, Wu MB: Design, identification, antifungal evaluation and molecular modeling of chlorotetaine derivatives as new anti-fungal agents. Nat Prod Res. 2020 Jun;34(12):1712-1720. doi: 10.1080/14786419.2018.1528582. Epub 2018 Nov 10. [PubMed:30417659 ]
Wang T, Wu MB, Chen ZJ, Lin JP, Yang LR: Separation, determination and antifungal activity test of the products from a new Bacillus amyloliquefaciens. Nat Prod Res. 2016;30(10):1215-8. doi: 10.1080/14786419.2015.1048246. Epub 2015 Jul 3. [PubMed:26140441 ]
Moran S, Robertson K, Paradisi F, Rai DK, Murphy CD: Production of lipopeptides in Bacillus sp. CS93 isolated from Pozol. FEMS Microbiol Lett. 2010 Mar;304(1):69-73. doi: 10.1111/j.1574-6968.2009.01882.x. Epub 2009 Dec 18. [PubMed:20070370 ]
Arguelles-Arias A, Ongena M, Halimi B, Lara Y, Brans A, Joris B, Fickers P: Bacillus amyloliquefaciens GA1 as a source of potent antibiotics and other secondary metabolites for biocontrol of plant pathogens. Microb Cell Fact. 2009 Nov 26;8:63. doi: 10.1186/1475-2859-8-63. [PubMed:19941639 ]
LOTUS database [Link]

Showing NP-Card for (2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1s)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid (NP0183946)

MOL for NP0183946 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1s)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid)

3D MOL for NP0183946 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1s)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid)

3D SDF for NP0183946 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1s)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid)

3D-SDF for NP0183946 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1s)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid)

PDB for NP0183946 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1s)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid)

3D PDB for NP0183946 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1s)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid)

SMILES for NP0183946 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1s)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid)

INCHI for NP0183946 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1s)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid)

Structure for NP0183946 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1s)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid)

3D Structure for NP0183946 ((2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-3-[(1s)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoic acid)