data_K3P # _chem_comp.id K3P _chem_comp.name "5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 Cl 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 210.620 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K3P _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 5QK7 _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 K3P N1 N1 N 0 1 Y N N -21.548 27.650 -57.320 0.648 1.424 0.051 N1 K3P 1 K3P N3 N2 N 0 1 Y N N -19.645 28.020 -53.512 -3.077 1.113 0.006 N3 K3P 2 K3P C4 C1 C 0 1 Y N N -21.601 27.931 -58.650 1.632 2.298 -0.008 C4 K3P 3 K3P C5 C2 C 0 1 Y N N -22.191 25.788 -59.290 3.222 0.637 -0.072 C5 K3P 4 K3P C6 C3 C 0 1 Y N N -22.177 25.374 -57.969 2.221 -0.315 -0.012 C6 K3P 5 K3P C7 C4 C 0 1 Y N N -19.867 27.040 -54.429 -1.771 1.050 0.064 C7 K3P 6 K3P N N3 N 0 1 Y N N -20.872 28.576 -53.263 -3.580 -0.194 -0.035 N K3P 7 K3P C C5 C 0 1 N N N -21.033 29.635 -52.250 -4.993 -0.573 -0.104 C K3P 8 K3P O O1 O 0 1 N N N -21.843 26.085 -55.631 -0.119 -0.775 0.112 O K3P 9 K3P C1 C6 C 0 1 Y N N -21.892 27.989 -54.025 -2.524 -1.048 0.001 C1 K3P 10 K3P C2 C7 C 0 1 Y N N -21.244 26.992 -54.770 -1.394 -0.299 0.062 C2 K3P 11 K3P C3 C8 C 0 1 Y N N -21.853 26.341 -56.990 0.897 0.119 0.051 C3 K3P 12 K3P N2 N4 N 0 1 Y N N -21.915 27.053 -59.661 2.894 1.921 -0.068 N2 K3P 13 K3P CL CL1 CL 0 0 N N N -22.534 23.750 -57.659 2.603 -2.009 -0.014 CL K3P 14 K3P H1 H1 H 0 1 N N N -21.374 28.946 -58.941 1.399 3.352 -0.007 H1 K3P 15 K3P H2 H2 H 0 1 N N N -22.434 25.066 -60.056 4.259 0.338 -0.121 H2 K3P 16 K3P H3 H3 H 0 1 N N N -19.106 26.392 -54.838 -1.099 1.894 0.105 H3 K3P 17 K3P H4 H4 H 0 1 N N N -20.058 29.855 -51.790 -5.297 -0.653 -1.147 H4 K3P 18 K3P H5 H5 H 0 1 N N N -21.425 30.544 -52.729 -5.136 -1.534 0.391 H5 K3P 19 K3P H6 H6 H 0 1 N N N -21.736 29.297 -51.475 -5.597 0.185 0.394 H6 K3P 20 K3P H7 H7 H 0 1 N N N -22.941 28.246 -54.036 -2.574 -2.126 -0.016 H7 K3P 21 # 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 K3P N2 C5 DOUB Y N 1 K3P N2 C4 SING Y N 2 K3P C5 C6 SING Y N 3 K3P C4 N1 DOUB Y N 4 K3P C6 CL SING N N 5 K3P C6 C3 DOUB Y N 6 K3P N1 C3 SING Y N 7 K3P C3 O SING N N 8 K3P O C2 SING N N 9 K3P C2 C7 SING Y N 10 K3P C2 C1 DOUB Y N 11 K3P C7 N3 DOUB Y N 12 K3P C1 N SING Y N 13 K3P N3 N SING Y N 14 K3P N C SING N N 15 K3P C4 H1 SING N N 16 K3P C5 H2 SING N N 17 K3P C7 H3 SING N N 18 K3P C H4 SING N N 19 K3P C H5 SING N N 20 K3P C H6 SING N N 21 K3P C1 H7 SING N N 22 # 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 K3P SMILES ACDLabs 12.01 "n1c(c(cnc1)Cl)Oc2cnn(C)c2" K3P InChI InChI 1.03 "InChI=1S/C8H7ClN4O/c1-13-4-6(2-12-13)14-8-7(9)3-10-5-11-8/h2-5H,1H3" K3P InChIKey InChI 1.03 JGBBXYYBQPDVEM-UHFFFAOYSA-N K3P SMILES_CANONICAL CACTVS 3.385 "Cn1cc(Oc2ncncc2Cl)cn1" K3P SMILES CACTVS 3.385 "Cn1cc(Oc2ncncc2Cl)cn1" K3P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)Oc2c(cncn2)Cl" K3P SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)Oc2c(cncn2)Cl" # 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 K3P "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine" K3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-chloranyl-4-(1-methylpyrazol-4-yl)oxy-pyrimidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K3P "Create component" 2018-10-25 RCSB K3P "Initial release" 2018-12-19 RCSB #