data_4H7 # _chem_comp.id 4H7 _chem_comp.name "6-{[2-(4-methylpiperazin-1-yl)benzyl]amino}pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-19 _chem_comp.pdbx_modified_date 2016-03-11 _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 325.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4H7 _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 4YQQ _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 4H7 C8 C1 C 0 1 Y N N -20.488 40.646 -13.243 3.519 3.542 0.148 C8 4H7 1 4H7 C7 C2 C 0 1 Y N N -20.218 41.877 -13.835 4.432 2.548 0.452 C7 4H7 2 4H7 C14 C3 C 0 1 Y N N -21.291 41.165 -8.333 -3.537 0.414 -1.172 C14 4H7 3 4H7 C9 C4 C 0 1 Y N N -19.659 40.159 -12.247 2.237 3.210 -0.250 C9 4H7 4 4H7 C6 C5 C 0 1 Y N N -19.116 42.609 -13.437 4.065 1.220 0.359 C6 4H7 5 4H7 C13 C6 C 0 1 Y N N -20.186 40.784 -9.067 -2.225 0.776 -1.028 C13 4H7 6 4H7 C16 C7 C 0 1 Y N N -19.893 42.770 -7.180 -3.648 0.165 1.225 C16 4H7 7 4H7 C15 C8 C 0 1 Y N N -21.152 42.183 -7.376 -4.275 0.101 -0.020 C15 4H7 8 4H7 C10 C9 C 0 1 Y N N -18.541 40.885 -11.817 1.865 1.884 -0.349 C10 4H7 9 4H7 C5 C10 C 0 1 Y N N -18.265 42.118 -12.437 2.777 0.883 -0.041 C5 4H7 10 4H7 C12 C11 C 0 1 Y N N -18.937 41.450 -8.818 -1.664 0.824 0.247 C12 4H7 11 4H7 C17 C12 C 0 1 N N N -22.332 42.611 -6.616 -5.694 -0.288 -0.124 C17 4H7 12 4H7 C2 C13 C 0 1 N N N -15.839 42.520 -12.745 3.246 -1.173 -1.105 C2 4H7 13 4H7 C3 C14 C 0 1 N N N -17.344 44.240 -11.554 2.448 -1.113 1.179 C3 4H7 14 4H7 C1 C15 C 0 1 N N N -14.668 43.264 -12.138 2.754 -2.616 -1.239 C1 4H7 15 4H7 C4 C16 C 0 1 N N N -16.061 44.819 -11.011 1.956 -2.556 1.045 C4 4H7 16 4H7 C C17 C 0 1 N N N -13.798 45.427 -11.542 2.405 -4.682 -0.024 C 4H7 17 4H7 C11 C18 C 0 1 N N N -17.731 40.313 -10.682 0.467 1.523 -0.782 C11 4H7 18 4H7 N3 N1 N 0 1 Y N N -18.786 42.439 -7.857 -2.384 0.524 1.320 N3 4H7 19 4H7 N1 N2 N 0 1 N N N -17.145 42.923 -12.193 2.403 -0.459 -0.136 N1 4H7 20 4H7 N N3 N 0 1 N N N -14.980 44.678 -11.975 2.799 -3.270 0.076 N 4H7 21 4H7 N4 N4 N 0 1 N N N -22.223 43.811 -5.945 -6.394 -0.586 0.989 N4 4H7 22 4H7 N2 N5 N 0 1 N N N -17.792 41.231 -9.535 -0.337 1.190 0.396 N2 4H7 23 4H7 O O1 O 0 1 N N N -23.382 41.957 -6.562 -6.233 -0.340 -1.213 O 4H7 24 4H7 H13 H1 H 0 1 N N N -21.345 40.071 -13.561 3.808 4.580 0.226 H13 4H7 25 4H7 H12 H2 H 0 1 N N N -20.870 42.260 -14.606 5.432 2.811 0.761 H12 4H7 26 4H7 H19 H3 H 0 1 N N N -22.247 40.688 -8.492 -3.995 0.374 -2.149 H19 4H7 27 4H7 H14 H4 H 0 1 N N N -19.878 39.203 -11.794 1.526 3.989 -0.482 H14 4H7 28 4H7 H11 H5 H 0 1 N N N -18.909 43.563 -13.898 4.778 0.444 0.595 H11 4H7 29 4H7 H18 H6 H 0 1 N N N -20.258 40.004 -9.811 -1.629 1.023 -1.895 H18 4H7 30 4H7 H20 H7 H 0 1 N N N -19.811 43.543 -6.430 -4.205 -0.073 2.119 H20 4H7 31 4H7 H6 H8 H 0 1 N N N -15.701 41.444 -12.561 4.280 -1.172 -0.758 H6 4H7 32 4H7 H5 H9 H 0 1 N N N -15.847 42.708 -13.829 3.187 -0.677 -2.074 H5 4H7 33 4H7 H8 H10 H 0 1 N N N -17.757 44.935 -12.300 1.806 -0.573 1.875 H8 4H7 34 4H7 H7 H11 H 0 1 N N N -18.058 44.126 -10.725 3.472 -1.111 1.552 H7 4H7 35 4H7 H4 H12 H 0 1 N N N -14.436 42.830 -11.154 1.730 -2.618 -1.612 H4 4H7 36 4H7 H3 H13 H 0 1 N N N -13.794 43.162 -12.799 3.396 -3.156 -1.935 H3 4H7 37 4H7 H10 H14 H 0 1 N N N -15.790 44.290 -10.086 2.015 -3.052 2.014 H10 4H7 38 4H7 H9 H15 H 0 1 N N N -16.212 45.886 -10.792 0.922 -2.557 0.699 H9 4H7 39 4H7 H1 H16 H 0 1 N N N -14.059 46.489 -11.426 3.087 -5.202 -0.697 H1 4H7 40 4H7 H H17 H 0 1 N N N -13.444 45.029 -10.579 2.447 -5.142 0.963 H 4H7 41 4H7 H2 H18 H 0 1 N N N -13.003 45.325 -12.295 1.389 -4.749 -0.414 H2 4H7 42 4H7 H15 H19 H 0 1 N N N -18.142 39.335 -10.393 0.018 2.369 -1.301 H15 4H7 43 4H7 H16 H20 H 0 1 N N N -16.685 40.191 -11.001 0.505 0.664 -1.451 H16 4H7 44 4H7 H21 H22 H 0 1 N N N -22.994 44.157 -5.411 -5.965 -0.545 1.858 H21 4H7 45 4H7 H22 H23 H 0 1 N N N -21.372 44.335 -5.992 -7.327 -0.843 0.921 H22 4H7 46 4H7 H17 H24 H 0 1 N N N -17.115 40.898 -8.879 0.060 1.225 1.281 H17 4H7 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 4H7 C7 C6 DOUB Y N 1 4H7 C7 C8 SING Y N 2 4H7 C6 C5 SING Y N 3 4H7 C8 C9 DOUB Y N 4 4H7 C2 N1 SING N N 5 4H7 C2 C1 SING N N 6 4H7 C5 N1 SING N N 7 4H7 C5 C10 DOUB Y N 8 4H7 C9 C10 SING Y N 9 4H7 N1 C3 SING N N 10 4H7 C1 N SING N N 11 4H7 N C SING N N 12 4H7 N C4 SING N N 13 4H7 C10 C11 SING N N 14 4H7 C3 C4 SING N N 15 4H7 C11 N2 SING N N 16 4H7 N2 C12 SING N N 17 4H7 C13 C12 DOUB Y N 18 4H7 C13 C14 SING Y N 19 4H7 C12 N3 SING Y N 20 4H7 C14 C15 DOUB Y N 21 4H7 N3 C16 DOUB Y N 22 4H7 C15 C16 SING Y N 23 4H7 C15 C17 SING N N 24 4H7 C17 O DOUB N N 25 4H7 C17 N4 SING N N 26 4H7 C8 H13 SING N N 27 4H7 C7 H12 SING N N 28 4H7 C14 H19 SING N N 29 4H7 C9 H14 SING N N 30 4H7 C6 H11 SING N N 31 4H7 C13 H18 SING N N 32 4H7 C16 H20 SING N N 33 4H7 C2 H6 SING N N 34 4H7 C2 H5 SING N N 35 4H7 C3 H8 SING N N 36 4H7 C3 H7 SING N N 37 4H7 C1 H4 SING N N 38 4H7 C1 H3 SING N N 39 4H7 C4 H10 SING N N 40 4H7 C4 H9 SING N N 41 4H7 C H1 SING N N 42 4H7 C H SING N N 43 4H7 C H2 SING N N 44 4H7 C11 H15 SING N N 45 4H7 C11 H16 SING N N 46 4H7 N4 H21 SING N N 47 4H7 N4 H22 SING N N 48 4H7 N2 H17 SING N N 49 # 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 4H7 SMILES ACDLabs 12.01 "c2cc(CNc1ccc(cn1)C(=O)N)c(cc2)N3CCN(CC3)C" 4H7 InChI InChI 1.03 "InChI=1S/C18H23N5O/c1-22-8-10-23(11-9-22)16-5-3-2-4-14(16)12-20-17-7-6-15(13-21-17)18(19)24/h2-7,13H,8-12H2,1H3,(H2,19,24)(H,20,21)" 4H7 InChIKey InChI 1.03 BWXGFROIENPTFW-UHFFFAOYSA-N 4H7 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccccc2CNc3ccc(cn3)C(N)=O" 4H7 SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccccc2CNc3ccc(cn3)C(N)=O" 4H7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)c2ccccc2CNc3ccc(cn3)C(=O)N" 4H7 SMILES "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)c2ccccc2CNc3ccc(cn3)C(=O)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 4H7 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[2-(4-methylpiperazin-1-yl)benzyl]amino}pyridine-3-carboxamide" 4H7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4H7 "Create component" 2015-03-19 RCSB 4H7 "Initial release" 2016-03-16 RCSB #