data_6BJ # _chem_comp.id 6BJ _chem_comp.name "N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-01 _chem_comp.pdbx_modified_date 2016-05-27 _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 355.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6BJ _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 5IH8 _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 6BJ C1 C1 C 0 1 Y N N -4.061 -8.098 2.302 -4.538 -0.665 -0.010 C1 6BJ 1 6BJ C2 C2 C 0 1 Y N N -3.273 -8.969 1.610 -3.493 0.212 -0.001 C2 6BJ 2 6BJ C3 C3 C 0 1 Y N N -3.993 -6.874 1.592 -3.999 -1.969 -0.017 C3 6BJ 3 6BJ O1 O1 O 0 1 N N N 1.609 -10.845 -3.503 3.070 2.775 0.036 O1 6BJ 4 6BJ C11 C4 C 0 1 Y N N -0.272 -9.654 -2.646 1.522 1.027 0.007 C11 6BJ 5 6BJ C12 C5 C 0 1 Y N N -1.096 -8.508 -2.817 1.318 -0.355 -0.008 C12 6BJ 6 6BJ C13 C6 C 0 1 Y N N -0.271 -10.308 -1.383 0.425 1.892 0.016 C13 6BJ 7 6BJ C14 C7 C 0 1 Y N N -1.945 -8.060 -1.782 0.037 -0.860 -0.012 C14 6BJ 8 6BJ C15 C8 C 0 1 N N N 0.666 -10.089 -3.750 2.894 1.572 0.018 C15 6BJ 9 6BJ C16 C9 C 0 1 N N N 1.246 -9.823 -6.167 5.313 1.278 0.021 C16 6BJ 10 6BJ C17 C10 C 0 1 Y N N 0.915 -11.102 -6.928 6.305 0.143 0.007 C17 6BJ 11 6BJ C18 C11 C 0 1 Y N N 0.582 -12.307 -6.260 6.836 -0.285 -1.195 C18 6BJ 12 6BJ C19 C12 C 0 1 Y N N 0.291 -13.451 -7.040 7.748 -1.329 -1.197 C19 6BJ 13 6BJ C20 C13 C 0 1 Y N N 0.364 -13.351 -8.447 8.092 -1.907 0.016 C20 6BJ 14 6BJ C21 C14 C 0 1 Y N N 0.703 -12.112 -9.038 7.520 -1.425 1.178 C21 6BJ 15 6BJ N1 N1 N 0 1 Y N N -2.774 -8.266 0.533 -2.352 -0.512 -0.008 N1 6BJ 16 6BJ N2 N2 N 0 1 Y N N -3.223 -6.987 0.533 -2.696 -1.870 -0.019 N2 6BJ 17 6BJ C4 C15 C 0 1 Y N N -6.148 -7.608 5.414 -7.740 1.307 0.011 C4 6BJ 18 6BJ N3 N3 N 0 1 Y N N -6.207 -8.858 5.924 -8.637 0.338 0.001 N3 6BJ 19 6BJ C5 C16 C 0 1 Y N N -5.573 -9.864 5.282 -8.290 -0.935 -0.013 C5 6BJ 20 6BJ C6 C17 C 0 1 Y N N -4.844 -9.670 4.089 -6.962 -1.307 -0.016 C6 6BJ 21 6BJ C7 C18 C 0 1 Y N N -4.804 -8.360 3.536 -5.979 -0.313 -0.006 C7 6BJ 22 6BJ C8 C19 C 0 1 Y N N -5.446 -7.306 4.229 -6.391 1.023 0.003 C8 6BJ 23 6BJ C9 C20 C 0 1 Y N N -1.954 -8.733 -0.529 -1.053 0.004 -0.003 C9 6BJ 24 6BJ C10 C21 C 0 1 Y N N -1.092 -9.842 -0.327 -0.854 1.380 0.011 C10 6BJ 25 6BJ N4 N4 N 0 1 N N N 0.444 -9.593 -4.977 3.951 0.737 0.009 N4 6BJ 26 6BJ N5 N5 N 0 1 Y N N 0.981 -11.011 -8.294 6.659 -0.426 1.142 N5 6BJ 27 6BJ H1 H1 H 0 1 N N N -3.078 -10.002 1.856 -3.564 1.289 0.010 H1 6BJ 28 6BJ H2 H2 H 0 1 N N N -4.506 -5.969 1.882 -4.565 -2.888 -0.021 H2 6BJ 29 6BJ H3 H3 H 0 1 N N N -1.072 -7.972 -3.754 2.164 -1.026 -0.015 H3 6BJ 30 6BJ H4 H4 H 0 1 N N N 0.362 -11.169 -1.227 0.579 2.961 0.028 H4 6BJ 31 6BJ H5 H5 H 0 1 N N N -2.587 -7.207 -1.942 -0.122 -1.928 -0.023 H5 6BJ 32 6BJ H6 H6 H 0 1 N N N 2.302 -9.870 -5.863 5.458 1.877 0.919 H6 6BJ 33 6BJ H7 H7 H 0 1 N N N 1.098 -8.972 -6.848 5.463 1.902 -0.860 H7 6BJ 34 6BJ H8 H8 H 0 1 N N N 0.551 -12.351 -5.181 6.544 0.188 -2.121 H8 6BJ 35 6BJ H9 H9 H 0 1 N N N 0.018 -14.383 -6.568 8.179 -1.685 -2.121 H9 6BJ 36 6BJ H10 H10 H 0 1 N N N 0.163 -14.213 -9.066 8.799 -2.722 0.052 H10 6BJ 37 6BJ H11 H11 H 0 1 N N N 0.742 -12.039 -10.115 7.783 -1.869 2.127 H11 6BJ 38 6BJ H12 H12 H 0 1 N N N -6.658 -6.810 5.934 -8.068 2.336 0.022 H12 6BJ 39 6BJ H13 H13 H 0 1 N N N -5.626 -10.859 5.699 -9.056 -1.696 -0.020 H13 6BJ 40 6BJ H14 H14 H 0 1 N N N -4.332 -10.492 3.610 -6.685 -2.351 -0.027 H14 6BJ 41 6BJ H15 H15 H 0 1 N N N -5.399 -6.293 3.858 -5.663 1.821 0.007 H15 6BJ 42 6BJ H16 H16 H 0 1 N N N -1.062 -10.332 0.635 -1.702 2.048 0.019 H16 6BJ 43 6BJ H17 H17 H 0 1 N N N -0.357 -9.004 -5.084 3.811 -0.223 -0.005 H17 6BJ 44 # 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 6BJ C21 C20 DOUB Y N 1 6BJ C21 N5 SING Y N 2 6BJ C20 C19 SING Y N 3 6BJ N5 C17 DOUB Y N 4 6BJ C19 C18 DOUB Y N 5 6BJ C17 C18 SING Y N 6 6BJ C17 C16 SING N N 7 6BJ C16 N4 SING N N 8 6BJ N4 C15 SING N N 9 6BJ C15 O1 DOUB N N 10 6BJ C15 C11 SING N N 11 6BJ C12 C11 DOUB Y N 12 6BJ C12 C14 SING Y N 13 6BJ C11 C13 SING Y N 14 6BJ C14 C9 DOUB Y N 15 6BJ C13 C10 DOUB Y N 16 6BJ C9 C10 SING Y N 17 6BJ C9 N1 SING N N 18 6BJ N2 N1 SING Y N 19 6BJ N2 C3 DOUB Y N 20 6BJ N1 C2 SING Y N 21 6BJ C3 C1 SING Y N 22 6BJ C2 C1 DOUB Y N 23 6BJ C1 C7 SING N N 24 6BJ C7 C6 DOUB Y N 25 6BJ C7 C8 SING Y N 26 6BJ C6 C5 SING Y N 27 6BJ C8 C4 DOUB Y N 28 6BJ C5 N3 DOUB Y N 29 6BJ C4 N3 SING Y N 30 6BJ C2 H1 SING N N 31 6BJ C3 H2 SING N N 32 6BJ C12 H3 SING N N 33 6BJ C13 H4 SING N N 34 6BJ C14 H5 SING N N 35 6BJ C16 H6 SING N N 36 6BJ C16 H7 SING N N 37 6BJ C18 H8 SING N N 38 6BJ C19 H9 SING N N 39 6BJ C20 H10 SING N N 40 6BJ C21 H11 SING N N 41 6BJ C4 H12 SING N N 42 6BJ C5 H13 SING N N 43 6BJ C6 H14 SING N N 44 6BJ C8 H15 SING N N 45 6BJ C10 H16 SING N N 46 6BJ N4 H17 SING N N 47 # 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 6BJ SMILES ACDLabs 12.01 "c2(c1ccncc1)cn(nc2)c3ccc(cc3)C(=O)NCc4ccccn4" 6BJ InChI InChI 1.03 "InChI=1S/C21H17N5O/c27-21(24-14-19-3-1-2-10-23-19)17-4-6-20(7-5-17)26-15-18(13-25-26)16-8-11-22-12-9-16/h1-13,15H,14H2,(H,24,27)" 6BJ InChIKey InChI 1.03 UKGSBPKSNSXMDN-UHFFFAOYSA-N 6BJ SMILES_CANONICAL CACTVS 3.385 "O=C(NCc1ccccn1)c2ccc(cc2)n3cc(cn3)c4ccncc4" 6BJ SMILES CACTVS 3.385 "O=C(NCc1ccccn1)c2ccc(cc2)n3cc(cn3)c4ccncc4" 6BJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccnc(c1)CNC(=O)c2ccc(cc2)n3cc(cn3)c4ccncc4" 6BJ SMILES "OpenEye OEToolkits" 2.0.4 "c1ccnc(c1)CNC(=O)c2ccc(cc2)n3cc(cn3)c4ccncc4" # 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 6BJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide" 6BJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(pyridin-2-ylmethyl)-4-(4-pyridin-4-ylpyrazol-1-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6BJ "Create component" 2016-03-01 RCSB 6BJ "Initial release" 2016-06-01 RCSB #