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 2021-03-13 _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 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" NPM InChI InChI 1.03 "InChI=1S/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 1.03 OMZVNZJNZUGOJK-UOSOPFLXSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NPM "Create component" 2005-11-30 RCSB NPM "Modify descriptor" 2011-06-04 RCSB NPM "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NPM _pdbx_chem_comp_synonyms.name "1,1-BIS(N-(4-PHENYL)-2-PYRIDYLCARBOXALDIMINE)METHANE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##