NP-MRD: Showing NP-Card for 10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one (NP0225000)

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Record Information

Version

2.0

Created at

2022-09-06 03:35:34 UTC

Updated at

2022-09-06 03:35:34 UTC

NP-MRD ID

NP0225000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one

Description

Chilocorine C belongs to the class of organic compounds known as quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative. 10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one is found in Chilocorus cacti. 10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one was first documented in 2020 (PMID: 32551575). Based on a literature review very few articles have been published on Chilocorine C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062205352D          

 30 35  0  0  1  0            999 V2000
   -2.7162    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -2.0166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6894   -1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039   -2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039   -2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -3.2541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4165   -4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -4.4555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4604   -5.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -3.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -3.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7054   -2.4291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8804   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -2.8416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    0.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951    0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -0.1894    0.0000 N   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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  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  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  5 18  1  0  0  0  0
 14 19  1  1  0  0  0
  9 19  1  6  0  0  0
  5 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 21 30  1  0  0  0  0
M  END


  Mrv1652309062205352D          

 30 35  0  0  1  0            999 V2000
   -2.7162    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -2.0166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6894   -1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039   -2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039   -2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -3.2541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4165   -4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -4.4555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4604   -5.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -3.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -3.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7054   -2.4291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8804   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -2.8416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    0.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951    0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -0.1894    0.0000 N   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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  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  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  5 18  1  0  0  0  0
 14 19  1  1  0  0  0
  9 19  1  6  0  0  0
  5 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@H]2[C@@H](CO)C[C@]3(CC4=C(C)C5=CC=C6N5C(CCC6=O)C4)CCC[C@@H](C1)N23

> <INCHI_IDENTIFIER>
InChI=1S/C26H36N2O2/c1-16-10-21-4-3-9-26(14-19(15-29)24(11-16)28(21)26)13-18-12-20-5-8-25(30)23-7-6-22(17(18)2)27(20)23/h6-7,16,19-21,24,29H,3-5,8-15H2,1-2H3/t16-,19-,20?,21+,24-,26-/m1/s1

> <INCHI_KEY>
ZWUTTYKUKCHEPH-HCBIFLLESA-N

> <FORMULA>
C26H36N2O2

> <MOLECULAR_WEIGHT>
408.586

> <EXACT_MASS>
408.277678407

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.529793969036334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-{[(1S,3S,4R,6R,8S)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0^{4,12}]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0^{4,12}]dodeca-1,3,10-trien-5-one

> <JCHEM_LOGP>
3.3368921200000017

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.392148375759206

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.370389892504221

> <JCHEM_PKA_STRONGEST_BASIC>
11.143156195213049

> <JCHEM_POLAR_SURFACE_AREA>
45.47

> <JCHEM_REFRACTIVITY>
120.46079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
10-{[(1S,3S,4R,6R,8S)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0^{4,12}]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0^{4,12}]dodeca-1,3,10-trien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.070   0.830   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.824  -0.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.985  -1.606   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.392  -2.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.553  -3.764   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.887  -2.994   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.221  -3.764   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.221  -5.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.887  -6.074   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.377  -7.841   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.913  -8.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.593  -9.823   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.768  -7.287   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.089  -5.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.183  -4.534   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.643  -4.534   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.873  -3.201   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.089  -3.288   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -5.553  -5.304   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.740  -2.512   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.333  -1.885   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.396  -2.512   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.642  -1.606   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.481  -0.075   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.727   0.830   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.074   0.552   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.402   2.016   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.942   2.016   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.418   0.552   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -1.172  -0.354   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18   19                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15    5                                                       
CONECT   19   14    9    5                                                  
CONECT   20    3   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    2   30                                                  
CONECT   30   29   26   21                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆N₂O₂

Average Mass

408.5860 Da

Monoisotopic Mass

408.27768 Da

IUPAC Name

10-{[(1S,3S,4R,6R,8S)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0^{4,12}]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0^{4,12}]dodeca-1,3,10-trien-5-one

Traditional Name

10-{[(1S,3S,4R,6R,8S)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0^{4,12}]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0^{4,12}]dodeca-1,3,10-trien-5-one

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@H]2[C@@H](CO)C[C@]3(CC4=C(C)C5=CC=C6N5C(CCC6=O)C4)CCC[C@@H](C1)N23

InChI Identifier

InChI=1S/C26H36N2O2/c1-16-10-21-4-3-9-26(14-19(15-29)24(11-16)28(21)26)13-18-12-20-5-8-25(30)23-7-6-22(17(18)2)27(20)23/h6-7,16,19-21,24,29H,3-5,8-15H2,1-2H3/t16-,19-,20?,21+,24-,26-/m1/s1

InChI Key

ZWUTTYKUKCHEPH-HCBIFLLESA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chilocorus cacti	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolizidines

Sub Class

Not Available

Direct Parent

Quinolizidines

Alternative Parents

Substituents

Quinolizidine
Indolizidine
Aryl alkyl ketone
Aryl ketone
Piperidine
N-alkylpyrrolidine
1,3-aminoalcohol
Heteroaromatic compound
Pyrrole
Pyrrolidine
Ketone
Tertiary aliphatic amine
Tertiary amine
Azacycle
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Amine
Alcohol
Organic nitrogen compound
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	3.34	ChemAxon
pKa (Strongest Acidic)	15.37	ChemAxon
pKa (Strongest Basic)	11.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.46 m³·mol⁻¹	ChemAxon
Polarizability	48.53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00049855

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

101945828

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lisnyak VG, Snyder SA: A Concise, Enantiospecific Total Synthesis of Chilocorine C Fueled by a Reductive Cyclization/Mannich Reaction Cascade. J Am Chem Soc. 2020 Jul 15;142(28):12027-12033. doi: 10.1021/jacs.0c04914. Epub 2020 Jul 2. [PubMed:32551575 ]
LOTUS database [Link]

Showing NP-Card for 10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one (NP0225000)

MOL for NP0225000 (10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one)

3D MOL for NP0225000 (10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one)

3D SDF for NP0225000 (10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one)

3D-SDF for NP0225000 (10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one)

PDB for NP0225000 (10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one)

3D PDB for NP0225000 (10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one)

SMILES for NP0225000 (10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one)

INCHI for NP0225000 (10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one)

Structure for NP0225000 (10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one)

3D Structure for NP0225000 (10-{[(1s,3s,4r,6r,8s)-3-(hydroxymethyl)-6-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodecan-1-yl]methyl}-11-methyl-12-azatricyclo[6.3.1.0⁴,¹²]dodeca-1,3,10-trien-5-one)