data_K0P # _chem_comp.id K0P _chem_comp.name "N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 230.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K0P _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 5QJE _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 K0P N1 N1 N 0 1 N N N -18.175 -16.468 -4.912 -0.417 0.691 -0.010 N1 K0P 1 K0P N3 N2 N 0 1 Y N N -20.354 -16.356 -8.767 3.740 0.115 -1.170 N3 K0P 2 K0P C4 C1 C 0 1 N N N -18.686 -17.615 -5.728 0.677 1.662 0.071 C4 K0P 3 K0P C5 C2 C 0 1 N N N -17.095 -15.632 -5.329 -1.692 1.097 0.151 C5 K0P 4 K0P C6 C3 C 0 1 Y N N -16.612 -14.517 -4.477 -2.797 0.118 0.062 C6 K0P 5 K0P C7 C4 C 0 1 Y N N -15.400 -13.883 -4.820 -4.126 0.528 0.222 C7 K0P 6 K0P C8 C5 C 0 1 Y N N -14.943 -12.837 -4.062 -5.123 -0.427 0.130 C8 K0P 7 K0P C10 C6 C 0 1 Y N N -17.323 -14.048 -3.346 -2.533 -1.229 -0.188 C10 K0P 8 K0P N N3 N 0 1 Y N N -21.405 -16.614 -7.927 3.853 -0.124 0.205 N K0P 9 K0P C C7 C 0 1 N N N -23.186 -14.897 -8.227 5.139 -2.204 0.240 C K0P 10 K0P O O1 O 0 1 N N N -16.521 -15.791 -6.408 -1.934 2.268 0.369 O K0P 11 K0P C1 C8 C 0 1 N N N -22.802 -16.372 -8.331 4.956 -0.822 0.871 C1 K0P 12 K0P C11 C9 C 0 1 Y N N -19.244 -16.699 -8.069 2.623 0.764 -1.382 C11 K0P 13 K0P C2 C10 C 0 1 Y N N -20.988 -17.117 -6.703 2.767 0.403 0.809 C2 K0P 14 K0P C3 C11 C 0 1 Y N N -19.613 -17.174 -6.774 1.990 0.958 -0.149 C3 K0P 15 K0P C9 C12 C 0 1 Y N N -15.688 -12.457 -2.965 -4.778 -1.744 -0.116 C9 K0P 16 K0P N2 N4 N 0 1 Y N N -16.862 -13.028 -2.595 -3.516 -2.101 -0.267 N2 K0P 17 K0P H1 H1 H 0 1 N N N -18.611 -16.278 -4.032 -0.225 -0.243 -0.185 H1 K0P 18 K0P H2 H2 H 0 1 N N N -19.209 -18.319 -5.064 0.541 2.427 -0.693 H2 K0P 19 K0P H3 H3 H 0 1 N N N -17.832 -18.123 -6.201 0.675 2.129 1.057 H3 K0P 20 K0P H4 H4 H 0 1 N N N -14.835 -14.220 -5.676 -4.367 1.564 0.413 H4 K0P 21 K0P H5 H5 H 0 1 N N N -14.027 -12.325 -4.316 -6.159 -0.148 0.248 H5 K0P 22 K0P H6 H6 H 0 1 N N N -18.257 -14.519 -3.079 -1.513 -1.559 -0.318 H6 K0P 23 K0P H7 H7 H 0 1 N N N -24.233 -14.767 -8.538 5.366 -2.092 -0.820 H7 K0P 24 K0P H8 H8 H 0 1 N N N -23.068 -14.560 -7.187 5.959 -2.724 0.735 H8 K0P 25 K0P H9 H9 H 0 1 N N N -22.533 -14.301 -8.882 4.221 -2.781 0.356 H9 K0P 26 K0P H10 H10 H 0 1 N N N -23.466 -16.958 -7.678 5.873 -0.246 0.755 H10 K0P 27 K0P H11 H11 H 0 1 N N N -22.931 -16.699 -9.373 4.728 -0.934 1.931 H11 K0P 28 K0P H12 H12 H 0 1 N N N -18.232 -16.624 -8.437 2.254 1.093 -2.342 H12 K0P 29 K0P H13 H13 H 0 1 N N N -21.611 -17.404 -5.869 2.556 0.384 1.868 H13 K0P 30 K0P H14 H14 H 0 1 N N N -15.310 -11.648 -2.358 -5.553 -2.492 -0.188 H14 K0P 31 # 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 K0P N3 C11 DOUB Y N 1 K0P N3 N SING Y N 2 K0P C1 C SING N N 3 K0P C1 N SING N N 4 K0P C11 C3 SING Y N 5 K0P N C2 SING Y N 6 K0P C3 C2 DOUB Y N 7 K0P C3 C4 SING N N 8 K0P O C5 DOUB N N 9 K0P C4 N1 SING N N 10 K0P C5 N1 SING N N 11 K0P C5 C6 SING N N 12 K0P C7 C6 DOUB Y N 13 K0P C7 C8 SING Y N 14 K0P C6 C10 SING Y N 15 K0P C8 C9 DOUB Y N 16 K0P C10 N2 DOUB Y N 17 K0P C9 N2 SING Y N 18 K0P N1 H1 SING N N 19 K0P C4 H2 SING N N 20 K0P C4 H3 SING N N 21 K0P C7 H4 SING N N 22 K0P C8 H5 SING N N 23 K0P C10 H6 SING N N 24 K0P C H7 SING N N 25 K0P C H8 SING N N 26 K0P C H9 SING N N 27 K0P C1 H10 SING N N 28 K0P C1 H11 SING N N 29 K0P C11 H12 SING N N 30 K0P C2 H13 SING N N 31 K0P C9 H14 SING N N 32 # 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 K0P SMILES ACDLabs 12.01 "N(Cc1cnn(c1)CC)C(c2cnccc2)=O" K0P InChI InChI 1.03 "InChI=1S/C12H14N4O/c1-2-16-9-10(7-15-16)6-14-12(17)11-4-3-5-13-8-11/h3-5,7-9H,2,6H2,1H3,(H,14,17)" K0P InChIKey InChI 1.03 BMMWLPQUDGCRRJ-UHFFFAOYSA-N K0P SMILES_CANONICAL CACTVS 3.385 "CCn1cc(CNC(=O)c2cccnc2)cn1" K0P SMILES CACTVS 3.385 "CCn1cc(CNC(=O)c2cccnc2)cn1" K0P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1cc(cn1)CNC(=O)c2cccnc2" K0P SMILES "OpenEye OEToolkits" 2.0.6 "CCn1cc(cn1)CNC(=O)c2cccnc2" # 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 K0P "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide" K0P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1-ethylpyrazol-4-yl)methyl]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 K0P "Create component" 2018-10-25 RCSB K0P "Initial release" 2018-12-19 RCSB #