data_RC0 # _chem_comp.id RC0 _chem_comp.name "5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 Cl2 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-18 _chem_comp.pdbx_modified_date 2017-09-29 _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 334.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RC0 _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 5MW6 _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 RC0 N1 N1 N 0 1 Y N N 18.839 20.431 9.612 -2.197 -1.409 0.053 N1 RC0 1 RC0 N3 N2 N 0 1 Y N N 19.151 19.220 11.577 -0.734 0.422 0.064 N3 RC0 2 RC0 C5 C1 C 0 1 Y N N 19.632 18.193 12.263 -0.488 1.728 0.036 C5 RC0 3 RC0 C6 C2 C 0 1 Y N N 17.788 21.216 10.012 -3.407 -2.027 0.017 C6 RC0 4 RC0 C7 C3 C 0 1 Y N N 17.545 22.092 9.018 -3.187 -3.360 0.066 C7 RC0 5 RC0 C10 C4 C 0 1 Y N N 18.467 21.835 7.998 -1.804 -3.568 0.134 C10 RC0 6 RC0 C13 C5 C 0 1 Y N N 18.809 19.138 14.335 1.886 1.303 0.034 C13 RC0 7 RC0 C15 C6 C 0 1 Y N N 17.648 21.166 15.861 4.006 -0.474 -0.060 C15 RC0 8 RC0 C17 C7 C 0 1 N N N 17.015 21.164 11.312 -4.750 -1.348 -0.062 C17 RC0 9 RC0 C20 C8 C 0 1 Y N N 17.130 19.876 15.910 2.860 -0.727 -0.793 C20 RC0 10 RC0 C21 C9 C 0 1 Y N N 18.763 21.433 15.075 4.090 0.661 0.729 C21 RC0 11 RC0 C22 C10 C 0 1 N N N 18.540 22.536 6.687 -1.117 -4.907 0.207 C22 RC0 12 RC0 C2 C11 C 0 1 Y N N 19.411 19.363 10.288 -1.975 -0.032 0.022 C2 RC0 13 RC0 N4 N3 N 0 1 Y N N 19.243 20.855 8.349 -1.212 -2.402 0.132 N4 RC0 14 RC0 N8 N4 N 0 1 Y N N 20.097 18.435 9.610 -3.013 0.786 -0.049 N8 RC0 15 RC0 C9 C12 C 0 1 Y N N 20.363 17.207 11.578 -1.563 2.618 -0.038 C9 RC0 16 RC0 N11 N5 N 0 1 N N N 19.378 18.070 13.618 0.815 2.200 0.081 N11 RC0 17 RC0 C12 C13 C 0 1 Y N N 20.586 17.356 10.218 -2.844 2.100 -0.080 C12 RC0 18 RC0 CL4 CL1 CL 0 0 N N N 21.011 15.815 12.387 -1.296 4.332 -0.076 CL4 RC0 19 RC0 CL6 CL2 CL 0 0 N N N 16.951 22.427 16.838 5.341 -1.581 -0.129 CL6 RC0 20 RC0 C18 C14 C 0 1 Y N N 19.356 20.425 14.327 3.036 1.552 0.773 C18 RC0 21 RC0 C19 C15 C 0 1 Y N N 17.706 18.869 15.147 1.801 0.158 -0.748 C19 RC0 22 RC0 H1 H1 H 0 1 N N N 16.779 22.853 9.010 -3.945 -4.129 0.056 H1 RC0 23 RC0 H2 H2 H 0 1 N N N 16.160 20.480 11.204 -5.029 -1.215 -1.108 H2 RC0 24 RC0 H3 H3 H 0 1 N N N 17.673 20.803 12.116 -5.498 -1.964 0.437 H3 RC0 25 RC0 H4 H4 H 0 1 N N N 16.650 22.171 11.562 -4.696 -0.375 0.426 H4 RC0 26 RC0 H5 H5 H 0 1 N N N 16.281 19.658 16.541 2.798 -1.613 -1.407 H5 RC0 27 RC0 H6 H6 H 0 1 N N N 19.171 22.432 15.046 4.985 0.856 1.300 H6 RC0 28 RC0 H7 H7 H 0 1 N N N 19.343 22.095 6.079 -1.005 -5.201 1.251 H7 RC0 29 RC0 H8 H8 H 0 1 N N N 17.580 22.429 6.160 -1.714 -5.652 -0.318 H8 RC0 30 RC0 H9 H9 H 0 1 N N N 18.750 23.603 6.853 -0.133 -4.836 -0.257 H9 RC0 31 RC0 H10 H10 H 0 1 N N N 19.600 17.217 14.090 0.983 3.154 0.145 H10 RC0 32 RC0 H11 H11 H 0 1 N N N 21.143 16.615 9.665 -3.698 2.759 -0.138 H11 RC0 33 RC0 H12 H12 H 0 1 N N N 20.238 20.634 13.740 3.105 2.441 1.381 H12 RC0 34 RC0 H13 H13 H 0 1 N N N 17.297 17.870 15.182 0.906 -0.041 -1.320 H13 RC0 35 # 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 RC0 C22 C10 SING N N 1 RC0 C10 N4 DOUB Y N 2 RC0 C10 C7 SING Y N 3 RC0 N4 N1 SING Y N 4 RC0 C7 C6 DOUB Y N 5 RC0 N8 C12 DOUB Y N 6 RC0 N8 C2 SING Y N 7 RC0 N1 C6 SING Y N 8 RC0 N1 C2 SING N N 9 RC0 C6 C17 SING N N 10 RC0 C12 C9 SING Y N 11 RC0 C2 N3 DOUB Y N 12 RC0 N3 C5 SING Y N 13 RC0 C9 C5 DOUB Y N 14 RC0 C9 CL4 SING N N 15 RC0 C5 N11 SING N N 16 RC0 N11 C13 SING N N 17 RC0 C18 C13 DOUB Y N 18 RC0 C18 C21 SING Y N 19 RC0 C13 C19 SING Y N 20 RC0 C21 C15 DOUB Y N 21 RC0 C19 C20 DOUB Y N 22 RC0 C15 C20 SING Y N 23 RC0 C15 CL6 SING N N 24 RC0 C7 H1 SING N N 25 RC0 C17 H2 SING N N 26 RC0 C17 H3 SING N N 27 RC0 C17 H4 SING N N 28 RC0 C20 H5 SING N N 29 RC0 C21 H6 SING N N 30 RC0 C22 H7 SING N N 31 RC0 C22 H8 SING N N 32 RC0 C22 H9 SING N N 33 RC0 N11 H10 SING N N 34 RC0 C12 H11 SING N N 35 RC0 C18 H12 SING N N 36 RC0 C19 H13 SING N N 37 # 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 RC0 InChI InChI 1.03 "InChI=1S/C15H13Cl2N5/c1-9-7-10(2)22(21-9)15-18-8-13(17)14(20-15)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,18,19,20)" RC0 InChIKey InChI 1.03 ASQXYGAONBBSHT-UHFFFAOYSA-N RC0 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2" RC0 SMILES CACTVS 3.385 "Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2" RC0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc(cc3)Cl)Cl)C" RC0 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc(cc3)Cl)Cl)C" # 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 RC0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RC0 "Create component" 2017-01-18 EBI RC0 "Initial release" 2017-10-04 RCSB #