NP-MRD: Showing NP-Card for (4s,5s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid (NP0289397)

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Record Information

Version

2.0

Created at

2022-09-09 19:34:08 UTC

Updated at

2022-09-09 19:34:08 UTC

NP-MRD ID

NP0289397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,5s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid

Description

Manzacidin B belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. (4s,5s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid was first documented in 2007 (PMID: 17411060). Based on a literature review a small amount of articles have been published on Manzacidin B (PMID: 31850753) (PMID: 22315965).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.8317   -1.6468   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -0.2630   -0.1595 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0431    0.6496   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    0.1725   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    0.8166   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    1.8815   -0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    0.3468    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.9797    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9633    0.2855    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8314    0.6987    0.8555 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -0.8213    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -0.7472    1.0662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -0.3923    1.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -0.7862    1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.2507    1.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    0.7053    0.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6694    0.9459   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571    1.7625   -1.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590    0.3074   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    0.3217   -0.7657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8641   -0.5574   -1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -2.4046    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -2.0168   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -1.6605   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    1.6454   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    0.7804   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293    1.9121   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8568   -1.5869    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -1.4228    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890   -0.2064    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -1.5243    2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    1.6796    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871   -0.3982   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    1.2602   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -0.4660   -2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 20  1  0
 20 21  1  0
 16 17  1  0
 17 19  1  0
 17 18  2  0
 20  2  1  0
 12  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  1
 20 34  1  6
 21 35  1  0
 19 33  1  0
M  END


  Mrv1652309092221342D          

 21 22  0  0  1  0            999 V2000
    4.9898    2.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    1.9087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8056    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    0.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    0.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036   -1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886   -2.5033    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -1.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    2.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    2.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450    1.6222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    0.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8969    0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    0.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -0.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    1.1335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2719    0.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0289397

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]1(COC(=O)C2=CC(Br)=CN2)NC=N[C@@H]([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14BrN3O5/c1-12(9(17)8(10(18)19)15-5-16-12)4-21-11(20)7-2-6(13)3-14-7/h2-3,5,8-9,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t8-,9-,12+/m0/s1

> <INCHI_KEY>
RMRGGLUETWXFCH-HOTUBEGUSA-N

> <FORMULA>
C12H14BrN3O5

> <MOLECULAR_WEIGHT>
360.164

> <EXACT_MASS>
359.011684

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.572060196490998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

> <JCHEM_LOGP>
-1.3510122093961456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.230434697421341

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0129815445042794

> <JCHEM_PKA_STRONGEST_BASIC>
7.312076067895453

> <JCHEM_POLAR_SURFACE_AREA>
124.01000000000002

> <JCHEM_REFRACTIVITY>
74.3311

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       9.314   4.743   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.304   3.563   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.970   2.793   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.970   1.253   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.637   0.483   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.303   1.253   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.637  -1.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.883  -1.962   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.407  -3.427   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0       9.312  -4.673   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0       6.867  -3.427   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.391  -1.962   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      11.294   4.743   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.811   4.475   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      13.337   3.028   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.347   1.848   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.874   0.401   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.391   0.134   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.884  -0.778   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.831   2.116   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.841   0.936   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13   20                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    7                                                       
CONECT   13    2   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16    2   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄BrN₃O₅

Average Mass

360.1640 Da

Monoisotopic Mass

359.01168 Da

IUPAC Name

(4S,5S,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

Traditional Name

(4S,5S,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@]1(COC(=O)C2=CC(Br)=CN2)NC=N[C@@H]([C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C12H14BrN3O5/c1-12(9(17)8(10(18)19)15-5-16-12)4-21-11(20)7-2-6(13)3-14-7/h2-3,5,8-9,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t8-,9-,12+/m0/s1

InChI Key

RMRGGLUETWXFCH-HOTUBEGUSA-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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Hydropyrimidine carboxylic acid derivative
Pyrrole-2-carboxylic acid or derivatives
Beta-hydroxy acid
Aryl bromide
Aryl halide
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Hydroxy acid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Secondary alcohol
Amidine
Formamidine
Carboxylic acid amidine
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboximidamide
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.4	ChemAxon
pKa (Strongest Acidic)	2.01	ChemAxon
pKa (Strongest Basic)	7.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.33 m³·mol⁻¹	ChemAxon
Polarizability	30.57 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

17343492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16215854

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Araki Y, Miyoshi N, Morimoto K, Kudoh T, Mizoguchi H, Sakakura A: Formal Total Synthesis of Manzacidin B via Sequential Diastereodivergent Henry Reaction. J Org Chem. 2020 Jan 17;85(2):798-805. doi: 10.1021/acs.joc.9b02811. Epub 2019 Dec 31. [PubMed:31850753 ]
Sankar K, Rahman H, Das PP, Bhimireddy E, Sridhar B, Mohapatra DK: Practical syntheses of proposed and revised manzacidin B and their congeners. Org Lett. 2012 Feb 17;14(4):1082-5. doi: 10.1021/ol203466m. Epub 2012 Feb 8. [PubMed:22315965 ]
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LOTUS database [Link]

Showing NP-Card for (4s,5s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid (NP0289397)

MOL for NP0289397 ((4s,5s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid)

3D MOL for NP0289397 ((4s,5s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid)

3D SDF for NP0289397 ((4s,5s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid)

3D-SDF for NP0289397 ((4s,5s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid)

PDB for NP0289397 ((4s,5s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid)

3D PDB for NP0289397 ((4s,5s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid)

SMILES for NP0289397 ((4s,5s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid)

INCHI for NP0289397 ((4s,5s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid)

Structure for NP0289397 ((4s,5s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid)

3D Structure for NP0289397 ((4s,5s,6r)-6-[(4-bromo-1h-pyrrole-2-carbonyloxy)methyl]-5-hydroxy-6-methyl-4,5-dihydro-1h-pyrimidine-4-carboxylic acid)