data_K4T # _chem_comp.id K4T _chem_comp.name "~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-24 _chem_comp.pdbx_modified_date 2019-08-02 _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 241.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K4T _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 6RIH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 K4T C5 C1 C 0 1 N N N 15.194 -11.331 71.407 -2.319 -0.564 0.015 C5 K4T 1 K4T C6 C2 C 0 1 Y N N 12.636 -12.579 73.715 1.335 -0.424 0.003 C6 K4T 2 K4T C8 C3 C 0 1 N N N 17.121 -9.835 71.296 -4.293 0.858 -0.117 C8 K4T 3 K4T C10 C4 C 0 1 N N N 17.985 -8.827 72.050 -4.799 2.172 -0.716 C10 K4T 4 K4T C13 C5 C 0 1 N N N 13.834 -14.060 70.712 -0.808 -3.259 -0.027 C13 K4T 5 K4T C15 C6 C 0 1 Y N N 11.941 -11.643 75.934 2.798 1.596 0.018 C15 K4T 6 K4T C17 C7 C 0 1 Y N N 11.136 -11.672 77.063 4.049 2.179 0.020 C17 K4T 7 K4T C1 C8 C 0 1 Y N N 14.147 -12.024 72.178 -0.858 -0.747 0.008 C1 K4T 8 K4T N2 N1 N 0 1 Y N N 13.548 -13.221 71.880 -0.182 -1.934 -0.011 N2 K4T 9 K4T C3 C9 C 0 1 Y N N 13.583 -11.595 73.368 0.100 0.249 0.015 C3 K4T 10 K4T N4 N2 N 0 1 Y N N 12.683 -13.508 72.785 1.083 -1.716 -0.015 N4 K4T 11 K4T N7 N3 N 0 1 N N N 16.069 -10.531 72.046 -2.843 0.677 -0.011 N7 K4T 12 K4T C9 C10 C 0 1 N N N 16.932 -8.337 71.053 -4.942 1.910 0.785 C9 K4T 13 K4T O11 O1 O 0 1 N N N 15.282 -11.482 70.200 -3.053 -1.534 0.039 O11 K4T 14 K4T C12 C11 C 0 1 Y N N 11.769 -12.596 74.923 2.678 0.208 0.004 C12 K4T 15 K4T C14 C12 C 0 1 Y N N 10.786 -13.585 75.071 3.824 -0.584 -0.009 C14 K4T 16 K4T C16 C13 C 0 1 Y N N 9.984 -13.602 76.201 5.070 0.008 -0.007 C16 K4T 17 K4T C18 C14 C 0 1 Y N N 10.162 -12.652 77.200 5.183 1.387 0.001 C18 K4T 18 K4T H1 H1 H 0 1 N N N 17.621 -10.395 70.492 -4.865 -0.045 -0.329 H1 K4T 19 K4T H2 H2 H 0 1 N N N 19.055 -8.732 71.811 -4.054 2.901 -1.031 H2 K4T 20 K4T H3 H3 H 0 1 N N N 17.835 -8.672 73.129 -5.705 2.133 -1.322 H3 K4T 21 K4T H4 H4 H 0 1 N N N 13.198 -14.957 70.740 -1.043 -3.537 -1.054 H4 K4T 22 K4T H5 H5 H 0 1 N N N 13.627 -13.492 69.793 -0.121 -3.990 0.400 H5 K4T 23 K4T H6 H6 H 0 1 N N N 14.892 -14.360 70.727 -1.725 -3.234 0.562 H6 K4T 24 K4T H7 H7 H 0 1 N N N 12.702 -10.883 75.835 1.913 2.215 0.033 H7 K4T 25 K4T H8 H8 H 0 1 N N N 11.267 -10.931 77.837 4.143 3.254 0.035 H8 K4T 26 K4T H9 H9 H 0 1 N N N 13.820 -10.695 73.915 -0.065 1.317 0.028 H9 K4T 27 K4T H10 H10 H 0 1 N N N 16.001 -10.411 73.036 -2.260 1.451 0.041 H10 K4T 28 K4T H11 H11 H 0 1 N N N 17.244 -7.891 70.097 -5.941 1.699 1.167 H11 K4T 29 K4T H12 H12 H 0 1 N N N 16.025 -7.831 71.415 -4.290 2.468 1.457 H12 K4T 30 K4T H13 H13 H 0 1 N N N 10.654 -14.334 74.304 3.737 -1.661 -0.019 H13 K4T 31 K4T H14 H14 H 0 1 N N N 9.218 -14.356 76.306 5.959 -0.605 -0.017 H14 K4T 32 K4T H15 H15 H 0 1 N N N 9.542 -12.676 78.084 6.160 1.847 0.002 H15 K4T 33 # # 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 K4T O11 C5 DOUB N N 1 K4T C13 N2 SING N N 2 K4T C9 C8 SING N N 3 K4T C9 C10 SING N N 4 K4T C8 N7 SING N N 5 K4T C8 C10 SING N N 6 K4T C5 N7 SING N N 7 K4T C5 C1 SING N N 8 K4T N2 C1 SING Y N 9 K4T N2 N4 SING Y N 10 K4T C1 C3 DOUB Y N 11 K4T N4 C6 DOUB Y N 12 K4T C3 C6 SING Y N 13 K4T C6 C12 SING N N 14 K4T C12 C14 DOUB Y N 15 K4T C12 C15 SING Y N 16 K4T C14 C16 SING Y N 17 K4T C15 C17 DOUB Y N 18 K4T C16 C18 DOUB Y N 19 K4T C17 C18 SING Y N 20 K4T C8 H1 SING N N 21 K4T C10 H2 SING N N 22 K4T C10 H3 SING N N 23 K4T C13 H4 SING N N 24 K4T C13 H5 SING N N 25 K4T C13 H6 SING N N 26 K4T C15 H7 SING N N 27 K4T C17 H8 SING N N 28 K4T C3 H9 SING N N 29 K4T N7 H10 SING N N 30 K4T C9 H11 SING N N 31 K4T C9 H12 SING N N 32 K4T C14 H13 SING N N 33 K4T C16 H14 SING N N 34 K4T C18 H15 SING N N 35 # # 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 K4T InChI InChI 1.03 "InChI=1S/C14H15N3O/c1-17-13(14(18)15-11-7-8-11)9-12(16-17)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,15,18)" K4T InChIKey InChI 1.03 YAWQTWUACTVACS-UHFFFAOYSA-N K4T SMILES_CANONICAL CACTVS 3.385 "Cn1nc(cc1C(=O)NC2CC2)c3ccccc3" K4T SMILES CACTVS 3.385 "Cn1nc(cc1C(=O)NC2CC2)c3ccccc3" K4T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(cc(n1)c2ccccc2)C(=O)NC3CC3" K4T SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c(cc(n1)c2ccccc2)C(=O)NC3CC3" # _pdbx_chem_comp_identifier.comp_id K4T _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-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 K4T "Create component" 2019-04-24 PDBE K4T "Initial release" 2019-08-07 RCSB ##