data_NPM
# 
_chem_comp.id                                    NPM 
_chem_comp.name                                  N-[(1E)-PYRIDIN-2-YLMETHYLENE]-N-[4-(4-{[(1E)-PYRIDIN-2-YLMETHYLENE]AMINO}BENZYL)PHENYL]AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H20 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1,1-BIS(N-(4-PHENYL)-2-PYRIDYLCARBOXALDIMINE)METHANE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-30 
_chem_comp.pdbx_modified_date                    2009-03-19 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        376.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NPM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2ET0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
NPM N11  N11  N 0 1 Y N N 24.219 31.739 -14.131 -6.840  -1.843 0.680  N11  NPM 1  
NPM N12  N12  N 0 1 N N N 22.076 31.573 -12.775 -4.588  -0.221 0.442  N12  NPM 2  
NPM N13  N13  N 0 1 N N N 17.421 32.115 -4.233  4.588   -0.222 -0.442 N13  NPM 3  
NPM N14  N14  N 0 1 Y N N 17.730 32.349 -1.718  6.838   -1.846 -0.675 N14  NPM 4  
NPM C1A  C1A  C 0 1 Y N N 25.338 31.856 -14.835 -7.889  -2.626 0.812  C1A  NPM 5  
NPM C1B  C1B  C 0 1 Y N N 25.921 30.805 -15.540 -9.050  -2.387 0.096  C1B  NPM 6  
NPM C1C  C1C  C 0 1 Y N N 25.347 29.589 -15.552 -9.105  -1.307 -0.771 C1C  NPM 7  
NPM C1D  C1D  C 0 1 Y N N 24.170 29.448 -14.843 -7.988  -0.498 -0.892 C1D  NPM 8  
NPM C1E  C1E  C 0 1 Y N N 23.660 30.518 -14.141 -6.850  -0.797 -0.140 C1E  NPM 9  
NPM C1F  C1F  C 0 1 N N N 22.441 30.479 -13.351 -5.652  0.054  -0.257 C1F  NPM 10 
NPM C1G  C1G  C 0 1 Y N N 20.850 31.503 -12.017 -3.476  0.568  0.334  C1G  NPM 11 
NPM C1H  C1H  C 0 1 Y N N 19.735 32.105 -12.569 -2.790  0.975  1.481  C1H  NPM 12 
NPM C1I  C1I  C 0 1 Y N N 18.546 32.086 -11.830 -1.669  1.770  1.364  C1I  NPM 13 
NPM C1J  C1J  C 0 1 Y N N 18.449 31.400 -10.647 -1.225  2.166  0.115  C1J  NPM 14 
NPM C1K  C1K  C 0 1 Y N N 19.599 30.802 -10.116 -1.900  1.767  -1.025 C1K  NPM 15 
NPM C1L  C1L  C 0 1 Y N N 20.823 30.948 -10.770 -3.018  0.967  -0.924 C1L  NPM 16 
NPM C1M  C1M  C 0 1 N N N 17.158 31.330 -9.886  -0.000  3.037  -0.004 C1M  NPM 17 
NPM C1N  C1N  C 0 1 Y N N 17.243 31.566 -8.400  1.225   2.167  -0.121 C1N  NPM 18 
NPM C1O  C1O  C 0 1 Y N N 16.565 30.734 -7.538  1.669   1.768  -1.369 C1O  NPM 19 
NPM C1P  C1P  C 0 1 Y N N 16.586 30.930 -6.181  2.790   0.971  -1.483 C1P  NPM 20 
NPM C1Q  C1Q  C 0 1 Y N N 17.319 31.959 -5.678  3.476   0.568  -0.336 C1Q  NPM 21 
NPM C1R  C1R  C 0 1 Y N N 18.019 32.756 -6.501  3.021   0.975  0.921  C1R  NPM 22 
NPM C1S  C1S  C 0 1 Y N N 17.988 32.559 -7.855  1.903   1.776  1.020  C1S  NPM 23 
NPM C1T  C1T  C 0 1 N N N 16.890 33.171 -3.747  5.652   0.054  0.257  C1T  NPM 24 
NPM C1U  C1U  C 0 1 Y N N 17.008 33.350 -2.323  6.850   -0.797 0.142  C1U  NPM 25 
NPM C1V  C1V  C 0 1 Y N N 16.460 34.427 -1.625  7.987   -0.497 0.893  C1V  NPM 26 
NPM C1W  C1W  C 0 1 Y N N 16.651 34.473 -0.260  9.104   -1.306 0.775  C1W  NPM 27 
NPM C1X  C1X  C 0 1 Y N N 17.371 33.449 0.329   9.049   -2.389 -0.090 C1X  NPM 28 
NPM C1Y  C1Y  C 0 1 Y N N 17.888 32.414 -0.402  7.887   -2.629 -0.805 C1Y  NPM 29 
NPM H1A  H1A  H 0 1 N N N 25.824 32.820 -14.863 -7.843  -3.467 1.489  H1A  NPM 30 
NPM H1B  H1B  H 0 1 N N N 26.841 30.968 -16.081 -9.905  -3.037 0.212  H1B  NPM 31 
NPM H1C  H1C  H 0 1 N N N 25.785 28.762 -16.090 -10.000 -1.101 -1.340 H1C  NPM 32 
NPM H1D  H1D  H 0 1 N N N 23.651 28.501 -14.839 -7.996  0.352  -1.559 H1D  NPM 33 
NPM H1F  H1F  H 0 1 N N N 21.865 29.571 -13.251 -5.656  0.904  -0.922 H1F  NPM 34 
NPM H1H  H1H  H 0 1 N N N 19.780 32.575 -13.540 -3.136  0.667  2.457  H1H  NPM 35 
NPM H1I  H1I  H 0 1 N N N 17.686 32.624 -12.200 -1.138  2.085  2.250  H1I  NPM 36 
NPM H1K  H1K  H 0 1 N N N 19.538 30.229 -9.202  -1.547  2.080  -1.997 H1K  NPM 37 
NPM H1L  H1L  H 0 1 N N N 21.738 30.626 -10.295 -3.541  0.652  -1.815 H1L  NPM 38 
NPM H1M1 H1M1 H 0 0 N N N 16.493 32.102 -10.301 -0.086  3.665  -0.891 H1M1 NPM 39 
NPM H1M2 H1M2 H 0 0 N N N 16.801 30.296 -10.002 0.085   3.667  0.881  H1M2 NPM 40 
NPM H1O  H1O  H 0 1 N N N 16.002 29.905 -7.941  1.138   2.080  -2.256 H1O  NPM 41 
NPM H1P  H1P  H 0 1 N N N 16.030 30.278 -5.523  3.136   0.660  -2.458 H1P  NPM 42 
NPM H1R  H1R  H 0 1 N N N 18.612 33.560 -6.091  3.547   0.666  1.813  H1R  NPM 43 
NPM H1S  H1S  H 0 1 N N N 18.566 33.205 -8.499  1.553   2.094  1.991  H1S  NPM 44 
NPM H1T  H1T  H 0 1 N N N 16.380 33.890 -4.371  5.656   0.907  0.919  H1T  NPM 45 
NPM H1V  H1V  H 0 1 N N N 15.905 35.199 -2.137  7.996   0.355  1.557  H1V  NPM 46 
NPM H1W  H1W  H 0 1 N N N 16.251 35.284 0.331   9.999   -1.099 1.343  H1W  NPM 47 
NPM H1X  H1X  H 0 1 N N N 17.530 33.467 1.397   9.903   -3.039 -0.205 H1X  NPM 48 
NPM H1Y  H1Y  H 0 1 N N N 18.437 31.633 0.103   7.841   -3.472 -1.479 H1Y  NPM 49 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
NPM N11 C1A  DOUB Y N 1  
NPM N11 C1E  SING Y N 2  
NPM N12 C1F  DOUB N N 3  
NPM N12 C1G  SING N N 4  
NPM N13 C1Q  SING N N 5  
NPM N13 C1T  DOUB N N 6  
NPM N14 C1U  SING Y N 7  
NPM N14 C1Y  DOUB Y N 8  
NPM C1A C1B  SING Y N 9  
NPM C1A H1A  SING N N 10 
NPM C1B C1C  DOUB Y N 11 
NPM C1B H1B  SING N N 12 
NPM C1C C1D  SING Y N 13 
NPM C1C H1C  SING N N 14 
NPM C1D C1E  DOUB Y N 15 
NPM C1D H1D  SING N N 16 
NPM C1E C1F  SING N N 17 
NPM C1F H1F  SING N N 18 
NPM C1G C1H  SING Y N 19 
NPM C1G C1L  DOUB Y N 20 
NPM C1H C1I  DOUB Y N 21 
NPM C1H H1H  SING N N 22 
NPM C1I C1J  SING Y N 23 
NPM C1I H1I  SING N N 24 
NPM C1J C1K  DOUB Y N 25 
NPM C1J C1M  SING N N 26 
NPM C1K C1L  SING Y N 27 
NPM C1K H1K  SING N N 28 
NPM C1L H1L  SING N N 29 
NPM C1M C1N  SING N N 30 
NPM C1M H1M1 SING N N 31 
NPM C1M H1M2 SING N N 32 
NPM C1N C1O  DOUB Y N 33 
NPM C1N C1S  SING Y N 34 
NPM C1O C1P  SING Y N 35 
NPM C1O H1O  SING N N 36 
NPM C1P C1Q  DOUB Y N 37 
NPM C1P H1P  SING N N 38 
NPM C1Q C1R  SING Y N 39 
NPM C1R C1S  DOUB Y N 40 
NPM C1R H1R  SING N N 41 
NPM C1S H1S  SING N N 42 
NPM C1T C1U  SING N N 43 
NPM C1T H1T  SING N N 44 
NPM C1U C1V  DOUB Y N 45 
NPM C1V C1W  SING Y N 46 
NPM C1V H1V  SING N N 47 
NPM C1W C1X  DOUB Y N 48 
NPM C1W H1W  SING N N 49 
NPM C1X C1Y  SING Y N 50 
NPM C1X H1X  SING N N 51 
NPM C1Y H1Y  SING N N 52 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
NPM SMILES           ACDLabs              10.04 N(/c1ccc(cc1)Cc3ccc(/N=C/c2ncccc2)cc3)=C\c4ncccc4                                                                                           
NPM InChI            InChI                1.02b InChI=1/C25H20N4/c1-3-15-26-24(5-1)18-28-22-11-7-20(8-12-22)17-21-9-13-23(14-10-21)29-19-25-6-2-4-16-27-25/h1-16,18-19H,17H2/b28-18+,29-19+ 
NPM InChIKey         InChI                1.02b OMZVNZJNZUGOJK-UOSOPFLXBO                                                                                                                   
NPM SMILES_CANONICAL CACTVS               3.341 C(c1ccc(cc1)N=Cc2ccccn2)c3ccc(cc3)N=Cc4ccccn4                                                                                               
NPM SMILES           CACTVS               3.341 C(c1ccc(cc1)N=Cc2ccccn2)c3ccc(cc3)N=Cc4ccccn4                                                                                               
NPM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccnc(c1)\C=N\c2ccc(cc2)Cc3ccc(cc3)/N=C/c4ccccn4                                                                                           
NPM SMILES           "OpenEye OEToolkits" 1.5.0 c1ccnc(c1)C=Nc2ccc(cc2)Cc3ccc(cc3)N=Cc4ccccn4                                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
NPM "SYSTEMATIC NAME" ACDLabs              10.04 "4,4'-methanediylbis{N-[(1E)-pyridin-2-ylmethylidene]aniline}"                         
NPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine 
# 
