NP-MRD: Showing NP-Card for 2-hydroxy-3-[(hydroxymethylidene)amino]-n-[(6s,7s)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid (NP0269002)

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Record Information

Version

2.0

Created at

2022-09-08 14:18:41 UTC

Updated at

2022-09-08 14:18:41 UTC

NP-MRD ID

NP0269002

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-3-[(hydroxymethylidene)amino]-n-[(6s,7s)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid

Description

JBIR-06, also known as JBIR 06, belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. 2-hydroxy-3-[(hydroxymethylidene)amino]-n-[(6s,7s)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid was first documented in 2008 (PMID: 18503204). Based on a literature review a small amount of articles have been published on JBIR-06 (PMID: 30166552) (PMID: 30698439).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082216182D          

 40 41  0  0  1  0            999 V2000
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    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 39  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309082216182D          

 40 41  0  0  1  0            999 V2000
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   -3.6704    8.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    9.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    8.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   10.2412    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 11 13  1  0  0  0  0
 13 14  2  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  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 17 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0269002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1OC(=O)[C@@H](N=C(O)C2=CC=CC(N=CO)=C2O)[C@H](C)OC(=O)C(C)(C)C(=O)C(CC(C)C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N2O10/c1-8-15(4)22-26(36)39-19(12-14(2)3)23(33)28(6,7)27(37)38-16(5)20(25(35)40-22)30-24(34)17-10-9-11-18(21(17)32)29-13-31/h9-11,13-16,19-20,22,32H,8,12H2,1-7H3,(H,29,31)(H,30,34)/t15?,16-,19?,20-,22?/m0/s1

> <INCHI_KEY>
DGUFUEHCXSEKMT-GBCVEWGJSA-N

> <FORMULA>
C28H38N2O10

> <MOLECULAR_WEIGHT>
562.616

> <EXACT_MASS>
562.252645432

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.895298601041816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(6S,7S)-3-(butan-2-yl)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-1,4,8-trioxacyclododecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid

> <JCHEM_LOGP>
7.153264849333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.450842085608488

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2877696573989357

> <JCHEM_PKA_STRONGEST_BASIC>
0.05117219100733139

> <JCHEM_POLAR_SURFACE_AREA>
181.37999999999997

> <JCHEM_REFRACTIVITY>
143.64820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-[(hydroxymethylidene)amino]-N-[(6S,7S)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.000  15.400   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.334  11.550   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.851  15.133   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.861  16.847   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.469  16.331   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335  20.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668  20.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001  20.790   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667  18.480   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.707  19.117   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   17   13   22                                                  
CONECT   22   21                                                            
CONECT   23    9   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39                                                       
CONECT   39   38    5   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

View in JSmol

Synonyms

Value	Source
JBIR 06	MeSH

Chemical Formula

C₂₈H₃₈N₂O₁₀

Average Mass

562.6160 Da

Monoisotopic Mass

562.25265 Da

IUPAC Name

N-[(6S,7S)-3-(butan-2-yl)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-1,4,8-trioxacyclododecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid

Traditional Name

2-hydroxy-3-[(hydroxymethylidene)amino]-N-[(6S,7S)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1OC(=O)[C@@H](N=C(O)C2=CC=CC(N=CO)=C2O)[C@H](C)OC(=O)C(C)(C)C(=O)C(CC(C)C)OC1=O

InChI Identifier

InChI=1S/C28H38N2O10/c1-8-15(4)22-26(36)39-19(12-14(2)3)23(33)28(6,7)27(37)38-16(5)20(25(35)40-22)30-24(34)17-10-9-11-18(21(17)32)29-13-31/h9-11,13-16,19-20,22,32H,8,12H2,1-7H3,(H,29,31)(H,30,34)/t15?,16-,19?,20-,22?/m0/s1

InChI Key

DGUFUEHCXSEKMT-GBCVEWGJSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
N-acyl-alpha amino acid or derivatives
Macrolide
Macrolactam
Alpha-amino acid ester
Acylaminobenzoic acid or derivatives
Salicylic acid or derivatives
Salicylamide
Alpha-amino acid or derivatives
Benzoic acid or derivatives
Anilide
Tricarboxylic acid or derivatives
Benzamide
Benzoyl
N-arylamide
Phenol
Alpha-acyloxy ketone
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Cyclic ketone
Carboxylic acid ester
Lactone
Ketone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	7.15	ChemAxon
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	0.051	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	181.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	143.65 m³·mol⁻¹	ChemAxon
Polarizability	58.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

28285294

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25022865

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ueda JY, Nagai A, Izumikawa M, Chijiwa S, Takagi M, Shin-ya K: A novel antimycin-like compound, JBIR-06, from Streptomyces sp. ML55. J Antibiot (Tokyo). 2008 Apr;61(4):241-4. doi: 10.1038/ja.2008.35. [PubMed:18503204 ]
Awakawa T, Fujioka T, Zhang L, Hoshino S, Hu Z, Hashimoto J, Kozone I, Ikeda H, Shin-Ya K, Liu W, Abe I: Reprogramming of the antimycin NRPS-PKS assembly lines inspired by gene evolution. Nat Commun. 2018 Aug 30;9(1):3534. doi: 10.1038/s41467-018-05877-z. [PubMed:30166552 ]
Hamada C, Usuki Y, Takeuchi D, Ogawa H, Abe R, Satoh T: Total Syntheses and Configuration Assignments of JBIR-06 and Related Depsipeptides. Org Lett. 2019 Feb 15;21(4):965-968. doi: 10.1021/acs.orglett.8b03944. Epub 2019 Jan 30. [PubMed:30698439 ]
LOTUS database [Link]

Showing NP-Card for 2-hydroxy-3-[(hydroxymethylidene)amino]-n-[(6s,7s)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid (NP0269002)

MOL for NP0269002 (2-hydroxy-3-[(hydroxymethylidene)amino]-n-[(6s,7s)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid)

3D MOL for NP0269002 (2-hydroxy-3-[(hydroxymethylidene)amino]-n-[(6s,7s)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid)

3D SDF for NP0269002 (2-hydroxy-3-[(hydroxymethylidene)amino]-n-[(6s,7s)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid)

3D-SDF for NP0269002 (2-hydroxy-3-[(hydroxymethylidene)amino]-n-[(6s,7s)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid)

PDB for NP0269002 (2-hydroxy-3-[(hydroxymethylidene)amino]-n-[(6s,7s)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid)

3D PDB for NP0269002 (2-hydroxy-3-[(hydroxymethylidene)amino]-n-[(6s,7s)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid)

SMILES for NP0269002 (2-hydroxy-3-[(hydroxymethylidene)amino]-n-[(6s,7s)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid)

INCHI for NP0269002 (2-hydroxy-3-[(hydroxymethylidene)amino]-n-[(6s,7s)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid)

Structure for NP0269002 (2-hydroxy-3-[(hydroxymethylidene)amino]-n-[(6s,7s)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid)

3D Structure for NP0269002 (2-hydroxy-3-[(hydroxymethylidene)amino]-n-[(6s,7s)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-3-(sec-butyl)-1,4,8-trioxacyclododecan-6-yl]benzenecarboximidic acid)