data_EHK # _chem_comp.id EHK _chem_comp.name 5-methyl-2-piperidin-4-yl-6-pyridin-4-yl-pyridazin-3-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-23 _chem_comp.pdbx_modified_date 2019-06-21 _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 270.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EHK _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 6G29 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 EHK C4 C1 C 0 1 N N N -4.837 5.790 -20.530 1.032 2.146 -0.093 C4 EHK 1 EHK C8 C2 C 0 1 N N N -3.486 8.168 -19.999 -1.126 0.534 -0.034 C8 EHK 2 EHK C10 C3 C 0 1 Y N N -1.456 9.577 -19.582 -3.452 -0.055 0.692 C10 EHK 3 EHK N12 N1 N 0 1 Y N N -1.570 11.972 -19.650 -4.432 -2.087 0.043 N12 EHK 4 EHK C13 C4 C 0 1 Y N N -2.872 11.863 -19.937 -3.350 -2.443 -0.622 C13 EHK 5 EHK C15 C5 C 0 1 N N N -5.301 6.761 -22.795 2.461 0.191 0.020 C15 EHK 6 EHK C17 C6 C 0 1 N N N -4.907 7.068 -25.244 4.000 -1.428 -1.097 C17 EHK 7 EHK C20 C7 C 0 1 N N N -6.485 7.724 -22.877 2.608 -0.618 1.311 C20 EHK 8 EHK C1 C8 C 0 1 N N N -2.994 7.354 -17.566 -2.731 2.500 -0.164 C1 EHK 9 EHK C2 C9 C 0 1 N N N -3.556 7.148 -18.947 -1.337 1.930 -0.111 C2 EHK 10 EHK C3 C10 C 0 1 N N N -4.242 6.019 -19.246 -0.245 2.747 -0.135 C3 EHK 11 EHK O5 O1 O 0 1 N N N -5.423 4.758 -20.849 2.037 2.837 -0.112 O5 EHK 12 EHK N6 N2 N 0 1 N N N -4.688 6.812 -21.449 1.132 0.805 -0.025 N6 EHK 13 EHK N7 N3 N 0 1 N N N -4.028 7.988 -21.170 0.094 0.050 0.002 N7 EHK 14 EHK C9 C11 C 0 1 Y N N -2.823 9.480 -19.820 -2.287 -0.389 -0.005 C9 EHK 15 EHK C11 C12 C 0 1 Y N N -0.880 10.833 -19.516 -4.509 -0.942 0.692 C11 EHK 16 EHK C14 C13 C 0 1 Y N N -3.539 10.655 -20.020 -2.247 -1.615 -0.674 C14 EHK 17 EHK C16 C14 C 0 1 N N N -4.262 7.072 -23.871 2.634 -0.743 -1.182 C16 EHK 18 EHK N18 N4 N 0 1 N N N -6.045 8.031 -25.289 4.089 -2.190 0.156 N18 EHK 19 EHK C19 C15 C 0 1 N N N -7.085 7.711 -24.270 3.974 -1.306 1.324 C19 EHK 20 EHK H1 H1 H 0 1 N N N -0.856 8.689 -19.451 -3.522 0.882 1.225 H1 EHK 21 EHK H2 H2 H 0 1 N N N -3.433 12.769 -20.114 -3.330 -3.391 -1.139 H2 EHK 22 EHK H3 H3 H 0 1 N N N -5.678 5.743 -22.971 3.223 0.969 -0.012 H3 EHK 23 EHK H4 H4 H 0 1 N N N -5.279 6.057 -25.466 4.120 -2.104 -1.944 H4 EHK 24 EHK H5 H5 H 0 1 N N N -4.158 7.357 -25.997 4.786 -0.673 -1.120 H5 EHK 25 EHK H6 H6 H 0 1 N N N -6.141 8.742 -22.641 2.529 0.049 2.170 H6 EHK 26 EHK H7 H7 H 0 1 N N N -7.252 7.418 -22.150 1.820 -1.370 1.361 H7 EHK 27 EHK H8 H8 H 0 1 N N N -3.168 6.452 -16.961 -3.119 2.607 0.849 H8 EHK 28 EHK H9 H9 H 0 1 N N N -1.913 7.547 -17.635 -2.706 3.476 -0.649 H9 EHK 29 EHK H10 H10 H 0 1 N N N -3.490 8.214 -17.093 -3.376 1.829 -0.732 H10 EHK 30 EHK H11 H11 H 0 1 N N N -4.345 5.259 -18.485 -0.354 3.821 -0.185 H11 EHK 31 EHK H12 H12 H 0 1 N N N 0.185 10.898 -19.347 -5.412 -0.694 1.232 H12 EHK 32 EHK H13 H13 H 0 1 N N N -4.597 10.624 -20.236 -1.364 -1.913 -1.220 H13 EHK 33 EHK H14 H14 H 0 1 N N N -3.469 6.310 -23.841 1.847 -1.497 -1.172 H14 EHK 34 EHK H15 H15 H 0 1 N N N -3.826 8.063 -23.678 2.573 -0.164 -2.104 H15 EHK 35 EHK H16 H16 H 0 1 N N N -5.696 8.952 -25.116 3.395 -2.921 0.186 H16 EHK 36 EHK H18 H18 H 0 1 N N N -7.889 8.460 -24.325 4.761 -0.553 1.288 H18 EHK 37 EHK H19 H19 H 0 1 N N N -7.499 6.713 -24.476 4.076 -1.895 2.236 H19 EHK 38 # # 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 EHK N18 C17 SING N N 1 EHK N18 C19 SING N N 2 EHK C17 C16 SING N N 3 EHK C19 C20 SING N N 4 EHK C16 C15 SING N N 5 EHK C20 C15 SING N N 6 EHK C15 N6 SING N N 7 EHK N6 N7 SING N N 8 EHK N6 C4 SING N N 9 EHK N7 C8 DOUB N N 10 EHK O5 C4 DOUB N N 11 EHK C4 C3 SING N N 12 EHK C14 C13 DOUB Y N 13 EHK C14 C9 SING Y N 14 EHK C8 C9 SING N N 15 EHK C8 C2 SING N N 16 EHK C13 N12 SING Y N 17 EHK C9 C10 DOUB Y N 18 EHK N12 C11 DOUB Y N 19 EHK C10 C11 SING Y N 20 EHK C3 C2 DOUB N N 21 EHK C2 C1 SING N N 22 EHK C10 H1 SING N N 23 EHK C13 H2 SING N N 24 EHK C15 H3 SING N N 25 EHK C17 H4 SING N N 26 EHK C17 H5 SING N N 27 EHK C20 H6 SING N N 28 EHK C20 H7 SING N N 29 EHK C1 H8 SING N N 30 EHK C1 H9 SING N N 31 EHK C1 H10 SING N N 32 EHK C3 H11 SING N N 33 EHK C11 H12 SING N N 34 EHK C14 H13 SING N N 35 EHK C16 H14 SING N N 36 EHK C16 H15 SING N N 37 EHK N18 H16 SING N N 38 EHK C19 H18 SING N N 39 EHK C19 H19 SING N N 40 # # 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 EHK InChI InChI 1.03 "InChI=1S/C15H18N4O/c1-11-10-14(20)19(13-4-8-17-9-5-13)18-15(11)12-2-6-16-7-3-12/h2-3,6-7,10,13,17H,4-5,8-9H2,1H3" EHK InChIKey InChI 1.03 DDBCCLBDEPERNR-UHFFFAOYSA-N EHK SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=O)N(N=C1c2ccncc2)C3CCNCC3" EHK SMILES CACTVS 3.385 "CC1=CC(=O)N(N=C1c2ccncc2)C3CCNCC3" EHK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC(=O)N(N=C1c2ccncc2)C3CCNCC3" EHK SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC(=O)N(N=C1c2ccncc2)C3CCNCC3" # _pdbx_chem_comp_identifier.comp_id EHK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier 5-methyl-2-piperidin-4-yl-6-pyridin-4-yl-pyridazin-3-one # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EHK "Create component" 2018-03-23 EBI EHK "Initial release" 2019-06-26 RCSB ##