NP-MRD: Showing NP-Card for (2z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1h,3h-pyrido[3,4-b]indol-3-yl})methylidene]amino}-n,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid (NP0326013)

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Record Information

Version

2.0

Created at

2022-09-12 07:12:40 UTC

Updated at

2022-09-12 07:12:40 UTC

NP-MRD ID

NP0326013

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1h,3h-pyrido[3,4-b]indol-3-yl})methylidene]amino}-n,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid

Description

Milnamide A 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. (2z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1h,3h-pyrido[3,4-b]indol-3-yl})methylidene]amino}-n,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid was first documented in 2003 (PMID: 14507218). Based on a literature review a small amount of articles have been published on Milnamide A (PMID: 14986973) (PMID: 15547903).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122209122D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309122209122D          

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    5.1663  -10.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794  -10.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5999  -10.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848  -11.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7492  -11.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288  -12.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438  -11.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234  -11.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713  -11.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -9.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -9.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -8.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643   -7.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -5.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -5.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -5.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -5.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006   -4.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326013

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(\C=C(\C)C(O)=O)N(C)C(=O)C(N=C(O)C1N(C)CC2=C(C3=CC=CC=C3N2C)C1(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H46N4O4/c1-18(2)22(16-19(3)29(38)39)35(11)28(37)25(30(4,5)6)32-27(36)26-31(7,8)24-20-14-12-13-15-21(20)34(10)23(24)17-33(26)9/h12-16,18,22,25-26H,17H2,1-11H3,(H,32,36)(H,38,39)/b19-16-

> <INCHI_KEY>
DTDKDYCVVOKSAV-MNDPQUGUSA-N

> <FORMULA>
C31H46N4O4

> <MOLECULAR_WEIGHT>
538.733

> <EXACT_MASS>
538.351905977

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
60.37476040340118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-3-yl})methylidene]amino}-N,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid

> <JCHEM_LOGP>
4.907636833515206

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.622641128269782

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1029068315688475

> <JCHEM_PKA_STRONGEST_BASIC>
5.529413707057355

> <JCHEM_POLAR_SURFACE_AREA>
98.37000000000002

> <JCHEM_REFRACTIVITY>
155.54880000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1H,3H-pyrido[3,4-b]indol-3-yl})methylidene]amino}-N,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.026 -12.572   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.308 -11.802   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.642 -12.572   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.975 -11.802   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.975 -10.262   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.642  -9.492   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.309  -9.492   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.309 -12.572   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.309 -14.112   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.643 -11.802   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.643 -10.262   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.976 -12.572   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.976 -14.112   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.310 -14.882   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.644 -14.112   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.310 -16.422   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.976 -17.192   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.643 -16.422   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.976 -18.732   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.310 -19.502   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.644 -18.732   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.788 -19.763   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.320 -19.602   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.225 -20.848   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.599 -22.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.067 -22.416   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.162 -21.170   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.630 -21.009   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.600 -22.153   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.644 -17.192   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.183 -17.139   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.460 -15.886   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.310 -11.802   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.080 -13.136   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.540 -10.469   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.644 -11.032   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.308 -10.262   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.026  -9.492   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.934  -8.856   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   30                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   20   29                                                  
CONECT   29   28                                                            
CONECT   30   21   16   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   12   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37    2   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₆N₄O₄

Average Mass

538.7330 Da

Monoisotopic Mass

538.35191 Da

IUPAC Name

(2Z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-3-yl})methylidene]amino}-N,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid

Traditional Name

(2Z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1H,3H-pyrido[3,4-b]indol-3-yl})methylidene]amino}-N,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(\C=C(\C)C(O)=O)N(C)C(=O)C(N=C(O)C1N(C)CC2=C(C3=CC=CC=C3N2C)C1(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C31H46N4O4/c1-18(2)22(16-19(3)29(38)39)35(11)28(37)25(30(4,5)6)32-27(36)26-31(7,8)24-20-14-12-13-15-21(20)34(10)23(24)17-33(26)9/h12-16,18,22,25-26H,17H2,1-11H3,(H,32,36)(H,38,39)/b19-16-

InChI Key

DTDKDYCVVOKSAV-MNDPQUGUSA-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
Valine or derivatives
Pyridoindole
N-acyl-alpha amino acid or derivatives
Beta-carboline
Alpha-amino acid amide
N-alkylindole
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Medium-chain fatty acid
Aralkylamine
Methyl-branched fatty acid
Heterocyclic fatty acid
Branched fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Substituted pyrrole
N-methylpyrrole
N-acyl-amine
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Amino acid
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.91	ChemAxon
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	5.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	155.55 m³·mol⁻¹	ChemAxon
Polarizability	60.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

C00026676

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

139291835

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sonnenschein RN, Farias JJ, Tenney K, Mooberry SL, Lobkovsky E, Clardy J, Crews P: A further study of the cytotoxic constituents of a milnamide-producing sponge. Org Lett. 2004 Mar 4;6(5):779-82. doi: 10.1021/ol036446c. [PubMed:14986973 ]
Liu C, Masuno MN, Macmillan JB, Molinski TF: Enantioselective total synthesis of (+)-milnamide A and evidence of its autoxidation to (+)-milnamide D. Angew Chem Int Ed Engl. 2004 Nov 12;43(44):5951-4. doi: 10.1002/anie.200461245. [PubMed:15547903 ]
Chevallier C, Richardson AD, Edler MC, Hamel E, Harper MK, Ireland CM: A new cytotoxic and tubulin-interactive milnamide derivative from a marine sponge Cymbastela sp. Org Lett. 2003 Oct 2;5(20):3737-9. doi: 10.1021/ol035476c. [PubMed:14507218 ]
LOTUS database [Link]

Showing NP-Card for (2z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1h,3h-pyrido[3,4-b]indol-3-yl})methylidene]amino}-n,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid (NP0326013)

MOL for NP0326013 ((2z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1h,3h-pyrido[3,4-b]indol-3-yl})methylidene]amino}-n,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid)

3D MOL for NP0326013 ((2z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1h,3h-pyrido[3,4-b]indol-3-yl})methylidene]amino}-n,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid)

3D SDF for NP0326013 ((2z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1h,3h-pyrido[3,4-b]indol-3-yl})methylidene]amino}-n,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid)

3D-SDF for NP0326013 ((2z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1h,3h-pyrido[3,4-b]indol-3-yl})methylidene]amino}-n,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid)

PDB for NP0326013 ((2z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1h,3h-pyrido[3,4-b]indol-3-yl})methylidene]amino}-n,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid)

3D PDB for NP0326013 ((2z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1h,3h-pyrido[3,4-b]indol-3-yl})methylidene]amino}-n,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid)

SMILES for NP0326013 ((2z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1h,3h-pyrido[3,4-b]indol-3-yl})methylidene]amino}-n,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid)

INCHI for NP0326013 ((2z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1h,3h-pyrido[3,4-b]indol-3-yl})methylidene]amino}-n,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid)

Structure for NP0326013 ((2z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1h,3h-pyrido[3,4-b]indol-3-yl})methylidene]amino}-n,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid)

3D Structure for NP0326013 ((2z)-4-(2-{[hydroxy({2,4,4,9-tetramethyl-1h,3h-pyrido[3,4-b]indol-3-yl})methylidene]amino}-n,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid)