NP-MRD: Showing NP-Card for {5-[(3-acetylphenyl)amino]-4-amino-3-[n,n-dimethyl-(c-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate (NP0189516)

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Record Information

Version

1.0

Created at

2022-09-04 06:00:38 UTC

Updated at

2022-09-04 06:00:38 UTC

NP-MRD ID

NP0189516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5-[(3-acetylphenyl)amino]-4-amino-3-[n,n-dimethyl-(c-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate

Description

{5-[(3-Acetylphenyl)amino]-4-amino-3-[N,N-dimethyl-(C-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. {5-[(3-acetylphenyl)amino]-4-amino-3-[n,n-dimethyl-(c-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate is found in Streptomyces pactum. {5-[(3-Acetylphenyl)amino]-4-amino-3-[N,N-dimethyl-(C-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261504462D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004261504462D          

 40 42  0  0  0  0            999 V2000
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   -2.1508   -4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -5.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -4.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -6.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156   -6.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -6.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -7.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296   -6.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -6.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267   -5.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -3.5011    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  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 24 38  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C1(NC(=O)N(C)C)C(N)C(NC2=CC=CC(=C2)C(C)=O)C(O)(COC(=O)C2=C(C)C=CC=C2O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N4O8/c1-15-9-7-12-20(35)21(15)24(36)40-14-27(39)23(30-19-11-8-10-18(13-19)16(2)33)22(29)28(17(3)34,26(27,4)38)31-25(37)32(5)6/h7-13,17,22-23,30,34-35,38-39H,14,29H2,1-6H3,(H,31,37)

> <INCHI_KEY>
WVIUOSJLUCTGFK-UHFFFAOYSA-N

> <FORMULA>
C28H38N4O8

> <MOLECULAR_WEIGHT>
558.632

> <EXACT_MASS>
558.2689642

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.78244871298822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[(3-acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.6091044406666669

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.191126273685885

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.85659047353943

> <JCHEM_PKA_STRONGEST_BASIC>
7.632450872278509

> <JCHEM_POLAR_SURFACE_AREA>
194.67999999999998

> <JCHEM_REFRACTIVITY>
147.6996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(3-acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.798  -4.502   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.708  -4.181   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.184  -2.717   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.738  -5.326   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.769  -4.181   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.293  -2.717   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.959  -1.947   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.324  -1.572   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.830  -1.893   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.848  -0.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.493  -6.231   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.972  -5.755   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.968  -7.696   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.063  -8.942   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.468  -8.781   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.373 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.905  -9.866   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.531  -8.459   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.626  -7.213   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.095  -7.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.253  -5.806   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.784  -5.645   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.347  -4.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.508  -7.696   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.348  -9.227   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.015  -8.016   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.491  -9.481   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.997  -9.801   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.028  -8.656   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.473 -11.265   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.442 -12.410   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.936 -12.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.918 -13.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.425 -14.195   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.455 -13.050   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.979 -11.586   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.010 -10.441   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.984  -6.231   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.027  -5.097   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.494  -6.535   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11   38                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   13   25   26   38                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36                                                            
CONECT   38   24    4   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Value	Source
{5-[(3-acetylphenyl)amino]-4-amino-3-[N,N-dimethyl-(C-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoic acid	Generator

Chemical Formula

C₂₈H₃₈N₄O₈

Average Mass

558.6320 Da

Monoisotopic Mass

558.26896 Da

IUPAC Name

{5-[(3-acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate

Traditional Name

{5-[(3-acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

CC(O)C1(NC(=O)N(C)C)C(N)C(NC2=CC=CC(=C2)C(C)=O)C(O)(COC(=O)C2=C(C)C=CC=C2O)C1(C)O

InChI Identifier

InChI=1S/C28H38N4O8/c1-15-9-7-12-20(35)21(15)24(36)40-14-27(39)23(30-19-11-8-10-18(13-19)16(2)33)22(29)28(17(3)34,26(27,4)38)31-25(37)32(5)6/h7-13,17,22-23,30,34-35,38-39H,14,29H2,1-6H3,(H,31,37)

InChI Key

WVIUOSJLUCTGFK-UHFFFAOYSA-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

Species Name	Source	Reference
Streptomyces pactum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
O-hydroxybenzoic acid ester
Aromatic monoterpenoid
Benzoate ester
11-noriridane monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Salicylic acid or derivatives
Acetophenone
Benzoic acid or derivatives
Benzoyl
M-cresol
Phenylalkylamine
Aniline or substituted anilines
Aryl alkyl ketone
Toluene
1-hydroxy-4-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclopentanol
Tertiary alcohol
Cyclic alcohol
Vinylogous acid
1,3-aminoalcohol
Urea
Carbonic acid derivative
Amino acid or derivatives
Secondary alcohol
1,2-aminoalcohol
Carboxylic acid ester
Carboxylic acid derivative
Secondary amine
Monocarboxylic acid or derivatives
Alcohol
Organopnictogen compound
Primary amine
Amine
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	0.96	ALOGPS
logP	0.61	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	7.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.7 m³·mol⁻¹	ChemAxon
Polarizability	57.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

413861

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {5-[(3-acetylphenyl)amino]-4-amino-3-[n,n-dimethyl-(c-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate (NP0189516)

MOL for NP0189516 ({5-[(3-acetylphenyl)amino]-4-amino-3-[n,n-dimethyl-(c-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate)

3D MOL for NP0189516 ({5-[(3-acetylphenyl)amino]-4-amino-3-[n,n-dimethyl-(c-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate)

3D SDF for NP0189516 ({5-[(3-acetylphenyl)amino]-4-amino-3-[n,n-dimethyl-(c-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate)

3D-SDF for NP0189516 ({5-[(3-acetylphenyl)amino]-4-amino-3-[n,n-dimethyl-(c-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate)

PDB for NP0189516 ({5-[(3-acetylphenyl)amino]-4-amino-3-[n,n-dimethyl-(c-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate)

3D PDB for NP0189516 ({5-[(3-acetylphenyl)amino]-4-amino-3-[n,n-dimethyl-(c-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate)

SMILES for NP0189516 ({5-[(3-acetylphenyl)amino]-4-amino-3-[n,n-dimethyl-(c-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate)

INCHI for NP0189516 ({5-[(3-acetylphenyl)amino]-4-amino-3-[n,n-dimethyl-(c-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate)

Structure for NP0189516 ({5-[(3-acetylphenyl)amino]-4-amino-3-[n,n-dimethyl-(c-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate)

3D Structure for NP0189516 ({5-[(3-acetylphenyl)amino]-4-amino-3-[n,n-dimethyl-(c-hydroxycarbonimidoyl)amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate)