data_5PM # _chem_comp.id 5PM _chem_comp.name "4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]aniline}" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H18 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,1-Bis(N-(4-phenyl)-2-pyridylcarboxaldimine)thioether" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 394.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5PM _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 3FX8 _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 5PM N11 N11 N 0 1 Y N N 4.186 67.990 28.134 7.070 1.332 0.832 N11 5PM 1 5PM N12 N12 N 0 1 N N N 4.400 67.150 30.548 4.798 -0.240 0.487 N12 5PM 2 5PM N13 N13 N 0 1 N N N 10.551 63.528 37.235 -4.372 0.356 -0.432 N13 5PM 3 5PM N14 N14 N 0 1 Y N N 13.015 62.879 37.597 -6.421 2.238 -0.559 N14 5PM 4 5PM C1A C1A C 0 1 Y N N 4.109 68.475 26.896 8.152 2.057 1.017 C1A 5PM 5 5PM C1B C1B C 0 1 Y N N 3.452 67.841 25.834 8.429 3.143 0.204 C1B 5PM 6 5PM C1C C1C C 0 1 Y N N 2.847 66.672 26.092 7.552 3.469 -0.820 C1C 5PM 7 5PM C1D C1D C 0 1 Y N N 2.905 66.151 27.368 6.421 2.690 -0.995 C1D 5PM 8 5PM C1E C1E C 0 1 Y N N 3.588 66.815 28.360 6.204 1.609 -0.138 C1E 5PM 9 5PM C1F C1F C 0 1 N N N 3.733 66.401 29.742 5.005 0.769 -0.310 C1F 5PM 10 5PM C1G C1G C 0 1 Y N N 4.542 66.679 31.918 3.686 -1.019 0.327 C1G 5PM 11 5PM C1H C1H C 0 1 Y N N 3.869 67.224 32.987 2.439 -0.424 0.112 C1H 5PM 12 5PM C1I C1I C 0 1 Y N N 4.038 66.696 34.276 1.321 -1.212 -0.049 C1I 5PM 13 5PM C1J C1J C 0 1 Y N N 4.912 65.663 34.525 1.431 -2.598 0.004 C1J 5PM 14 5PM C1K C1K C 0 1 Y N N 5.586 65.111 33.423 2.671 -3.193 0.218 C1K 5PM 15 5PM C1L C1L C 0 1 Y N N 5.401 65.618 32.141 3.794 -2.412 0.374 C1L 5PM 16 5PM S1M S1M S 0 1 N N N 5.165 65.105 35.908 -0.002 -3.602 -0.202 S1M 5PM 17 5PM C1N C1N C 0 1 Y N N 6.566 64.654 36.268 -1.307 -2.420 -0.271 C1N 5PM 18 5PM C1O C1O C 0 1 Y N N 6.839 63.424 36.815 -1.765 -1.963 -1.503 C1O 5PM 19 5PM C1P C1P C 0 1 Y N N 8.127 63.044 37.164 -2.785 -1.039 -1.560 C1P 5PM 20 5PM C1Q C1Q C 0 1 Y N N 9.170 63.881 36.936 -3.361 -0.561 -0.379 C1Q 5PM 21 5PM C1R C1R C 0 1 Y N N 8.926 65.084 36.362 -2.898 -1.023 0.857 C1R 5PM 22 5PM C1S C1S C 0 1 Y N N 7.641 65.461 36.053 -1.882 -1.951 0.907 C1S 5PM 23 5PM C1T C1T C 0 1 N N N 11.153 64.232 38.116 -5.427 0.206 0.318 C1T 5PM 24 5PM C1U C1U C 0 1 Y N N 12.536 63.907 38.378 -6.518 1.195 0.260 C1U 5PM 25 5PM C1V C1V C 0 1 Y N N 13.328 64.543 39.333 -7.646 1.030 1.067 C1V 5PM 26 5PM C1W C1W C 0 1 Y N N 14.638 64.138 39.486 -8.662 1.968 1.001 C1W 5PM 27 5PM C1X C1X C 0 1 Y N N 15.100 63.117 38.668 -8.519 3.040 0.132 C1X 5PM 28 5PM C1Y C1Y C 0 1 Y N N 14.285 62.521 37.739 -7.373 3.142 -0.639 C1Y 5PM 29 5PM H1A H1A H 0 1 N N N 4.586 69.423 26.697 8.834 1.802 1.815 H1A 5PM 30 5PM H1B H1B H 0 1 N N N 3.433 68.276 24.846 9.320 3.732 0.366 H1B 5PM 31 5PM H1C H1C H 0 1 N N N 2.321 66.145 25.310 7.747 4.312 -1.466 H1C 5PM 32 5PM H1D H1D H 0 1 N N N 2.411 65.216 27.589 5.717 2.916 -1.782 H1D 5PM 33 5PM H1F H1F H 0 1 N N N 3.289 65.480 30.089 4.298 0.991 -1.096 H1F 5PM 34 5PM H1H H1H H 0 1 N N N 3.207 68.063 32.833 2.353 0.652 0.072 H1H 5PM 35 5PM H1I H1I H 0 1 N N N 3.467 67.111 35.094 0.357 -0.753 -0.215 H1I 5PM 36 5PM H1K H1K H 0 1 N N N 6.259 64.280 33.574 2.753 -4.270 0.258 H1K 5PM 37 5PM H1L H1L H 0 1 N N N 5.934 65.178 31.311 4.756 -2.875 0.536 H1L 5PM 38 5PM H1O H1O H 0 1 N N N 6.026 62.732 36.978 -1.320 -2.332 -2.415 H1O 5PM 39 5PM H1P H1P H 0 1 N N N 8.300 62.080 37.618 -3.139 -0.684 -2.516 H1P 5PM 40 5PM H1R H1R H 0 1 N N N 9.747 65.751 36.146 -3.340 -0.656 1.771 H1R 5PM 41 5PM H1S H1S H 0 1 N N N 7.477 66.438 35.622 -1.527 -2.312 1.861 H1S 5PM 42 5PM H1T H1T H 0 1 N N N 10.651 65.032 38.640 -5.501 -0.642 0.982 H1T 5PM 43 5PM H1V H1V H 0 1 N N N 12.924 65.338 39.942 -7.724 0.183 1.732 H1V 5PM 44 5PM H1W H1W H 0 1 N N N 15.283 64.601 40.219 -9.546 1.867 1.612 H1W 5PM 45 5PM H1X H1X H 0 1 N N N 16.123 62.784 38.765 -9.294 3.788 0.058 H1X 5PM 46 5PM H1Y H1Y H 0 1 N N N 14.687 61.742 37.108 -7.260 3.976 -1.316 H1Y 5PM 47 # # 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 5PM C1A N11 DOUB Y N 1 5PM N11 C1E SING Y N 2 5PM C1F N12 DOUB N N 3 5PM N12 C1G SING N N 4 5PM C1Q N13 SING N N 5 5PM N13 C1T DOUB N N 6 5PM N14 C1Y DOUB Y N 7 5PM N14 C1U SING Y N 8 5PM C1B C1A SING Y N 9 5PM C1A H1A SING N N 10 5PM C1B C1C DOUB Y N 11 5PM C1B H1B SING N N 12 5PM C1C C1D SING Y N 13 5PM C1C H1C SING N N 14 5PM C1D C1E DOUB Y N 15 5PM C1D H1D SING N N 16 5PM C1E C1F SING N N 17 5PM C1F H1F SING N N 18 5PM C1G C1L DOUB Y N 19 5PM C1G C1H SING Y N 20 5PM C1H C1I DOUB Y N 21 5PM C1H H1H SING N N 22 5PM C1I C1J SING Y N 23 5PM C1I H1I SING N N 24 5PM C1K C1J DOUB Y N 25 5PM C1J S1M SING N N 26 5PM C1L C1K SING Y N 27 5PM C1K H1K SING N N 28 5PM C1L H1L SING N N 29 5PM S1M C1N SING N N 30 5PM C1S C1N DOUB Y N 31 5PM C1N C1O SING Y N 32 5PM C1O C1P DOUB Y N 33 5PM C1O H1O SING N N 34 5PM C1Q C1P SING Y N 35 5PM C1P H1P SING N N 36 5PM C1R C1Q DOUB Y N 37 5PM C1S C1R SING Y N 38 5PM C1R H1R SING N N 39 5PM C1S H1S SING N N 40 5PM C1T C1U SING N N 41 5PM C1T H1T SING N N 42 5PM C1U C1V DOUB Y N 43 5PM C1V C1W SING Y N 44 5PM C1V H1V SING N N 45 5PM C1X C1W DOUB Y N 46 5PM C1W H1W SING N N 47 5PM C1Y C1X SING Y N 48 5PM C1X H1X SING N N 49 5PM C1Y H1Y SING N N 50 # # 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 5PM SMILES ACDLabs 10.04 "N(/c3ccc(Sc2ccc(/N=C/c1ncccc1)cc2)cc3)=C\c4ncccc4" 5PM SMILES_CANONICAL CACTVS 3.341 "S(c1ccc(cc1)N=Cc2ccccn2)c3ccc(cc3)N=Cc4ccccn4" 5PM SMILES CACTVS 3.341 "S(c1ccc(cc1)N=Cc2ccccn2)c3ccc(cc3)N=Cc4ccccn4" 5PM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)\C=N\c2ccc(cc2)Sc3ccc(cc3)/N=C/c4ccccn4" 5PM SMILES "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)C=Nc2ccc(cc2)Sc3ccc(cc3)N=Cc4ccccn4" 5PM InChI InChI 1.03 "InChI=1S/C24H18N4S/c1-3-15-25-21(5-1)17-27-19-7-11-23(12-8-19)29-24-13-9-20(10-14-24)28-18-22-6-2-4-16-26-22/h1-18H/b27-17+,28-18+" 5PM InChIKey InChI 1.03 KHOHHSYBCGDFBZ-XUIWWLCJSA-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 5PM "SYSTEMATIC NAME" ACDLabs 10.04 "4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]aniline}" 5PM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-pyridin-2-yl-N-[4-[4-(pyridin-2-ylmethylideneamino)phenyl]sulfanylphenyl]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 5PM "Create component" 2009-03-17 RCSB 5PM "Modify aromatic_flag" 2011-06-04 RCSB 5PM "Modify descriptor" 2011-06-04 RCSB 5PM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5PM _pdbx_chem_comp_synonyms.name "1,1-Bis(N-(4-phenyl)-2-pyridylcarboxaldimine)thioether" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##