data_3RP # _chem_comp.id 3RP _chem_comp.name "4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 284.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3RP _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 3RLP _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 3RP N1 N1 N 0 1 Y N N 17.598 -1.932 49.990 -4.067 -0.523 0.104 N1 3RP 1 3RP N3 N3 N 0 1 N N N 17.589 0.394 49.514 -4.253 1.368 1.463 N3 3RP 2 3RP C4 C4 C 0 1 Y N N 16.979 -3.021 50.538 -3.359 -1.397 -0.595 C4 3RP 3 3RP C5 C5 C 0 1 N N N 17.679 -4.349 50.443 -4.045 -2.529 -1.316 C5 3RP 4 3RP C6 C6 C 0 1 Y N N 13.833 -1.515 51.843 0.080 -0.007 -0.005 C6 3RP 5 3RP C7 C7 C 0 1 Y N N 12.662 -1.174 51.087 0.617 1.254 -0.266 C7 3RP 6 3RP C8 C8 C 0 1 Y N N 11.399 -1.065 51.731 1.987 1.428 -0.292 C8 3RP 7 3RP C10 C10 C 0 1 Y N N 12.430 -1.608 53.926 2.301 -0.903 0.201 C10 3RP 8 3RP C11 C11 C 0 1 Y N N 13.694 -1.722 53.258 0.930 -1.087 0.229 C11 3RP 9 3RP C3 C3 C 0 1 Y N N 15.746 -2.943 51.165 -1.984 -1.261 -0.656 C3 3RP 10 3RP C9 C9 C 0 1 Y N N 11.282 -1.283 53.135 2.829 0.356 -0.060 C9 3RP 11 3RP C2 C2 C 0 1 Y N N 15.152 -1.671 51.213 -1.390 -0.196 0.029 C2 3RP 12 3RP C1 C1 C 0 1 Y N N 16.963 -0.715 50.071 -3.477 0.477 0.743 C1 3RP 13 3RP C12 C12 C 0 1 N N N 13.318 -2.117 56.150 2.521 -3.219 0.692 C12 3RP 14 3RP N2 N2 N 0 1 Y N N 15.741 -0.554 50.675 -2.164 0.644 0.711 N2 3RP 15 3RP O1 O1 O 0 1 N N N 12.216 -1.791 55.290 3.132 -1.954 0.430 O1 3RP 16 3RP CL1 CL1 CL 0 0 N N N 12.725 -0.888 49.363 -0.436 2.602 -0.560 CL1 3RP 17 3RP CL2 CL2 CL 0 0 N N N 9.704 -1.144 53.843 4.550 0.582 -0.094 CL2 3RP 18 3RP HN3 HN3 H 0 1 N N N 18.463 0.118 49.114 -5.216 1.257 1.494 HN3 3RP 19 3RP HN3A HN3A H 0 0 N N N 17.005 0.784 48.802 -3.834 2.105 1.935 HN3A 3RP 20 3RP H5 H5 H 0 1 N N N 18.636 -4.223 49.915 -4.306 -2.211 -2.326 H5 3RP 21 3RP H5A H5A H 0 1 N N N 17.867 -4.737 51.455 -3.374 -3.387 -1.367 H5A 3RP 22 3RP H5B H5B H 0 1 N N N 17.046 -5.058 49.890 -4.951 -2.807 -0.778 H5B 3RP 23 3RP H8 H8 H 0 1 N N N 10.522 -0.815 51.152 2.402 2.405 -0.494 H8 3RP 24 3RP H11 H11 H 0 1 N N N 14.570 -1.972 53.838 0.519 -2.065 0.432 H11 3RP 25 3RP H3 H3 H 0 1 N N N 15.268 -3.812 51.593 -1.384 -1.960 -1.218 H3 3RP 26 3RP H12 H12 H 0 1 N N N 12.958 -2.222 57.184 1.894 -3.143 1.580 H12 3RP 27 3RP H12A H12A H 0 0 N N N 13.771 -3.064 55.822 1.909 -3.510 -0.161 H12A 3RP 28 3RP H12B H12B H 0 0 N N N 14.069 -1.315 56.103 3.295 -3.969 0.857 H12B 3RP 29 # 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 3RP N1 C1 DOUB Y N 1 3RP N1 C4 SING Y N 2 3RP N3 C1 SING N N 3 3RP N3 HN3 SING N N 4 3RP N3 HN3A SING N N 5 3RP C5 C4 SING N N 6 3RP C4 C3 DOUB Y N 7 3RP C5 H5 SING N N 8 3RP C5 H5A SING N N 9 3RP C5 H5B SING N N 10 3RP C7 C6 DOUB Y N 11 3RP C2 C6 SING Y N 12 3RP C6 C11 SING Y N 13 3RP CL1 C7 SING N N 14 3RP C7 C8 SING Y N 15 3RP C8 C9 DOUB Y N 16 3RP C8 H8 SING N N 17 3RP C9 C10 SING Y N 18 3RP C11 C10 DOUB Y N 19 3RP C10 O1 SING N N 20 3RP C11 H11 SING N N 21 3RP C3 C2 SING Y N 22 3RP C3 H3 SING N N 23 3RP C9 CL2 SING N N 24 3RP N2 C2 DOUB Y N 25 3RP C1 N2 SING Y N 26 3RP O1 C12 SING N N 27 3RP C12 H12 SING N N 28 3RP C12 H12A SING N N 29 3RP C12 H12B SING N N 30 # 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 3RP SMILES ACDLabs 12.01 "Clc1c(OC)cc(c(Cl)c1)c2nc(nc(c2)C)N" 3RP SMILES_CANONICAL CACTVS 3.370 "COc1cc(c(Cl)cc1Cl)c2cc(C)nc(N)n2" 3RP SMILES CACTVS 3.370 "COc1cc(c(Cl)cc1Cl)c2cc(C)nc(N)n2" 3RP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1cc(nc(n1)N)c2cc(c(cc2Cl)Cl)OC" 3RP SMILES "OpenEye OEToolkits" 1.7.2 "Cc1cc(nc(n1)N)c2cc(c(cc2Cl)Cl)OC" 3RP InChI InChI 1.03 "InChI=1S/C12H11Cl2N3O/c1-6-3-10(17-12(15)16-6)7-4-11(18-2)9(14)5-8(7)13/h3-5H,1-2H3,(H2,15,16,17)" 3RP InChIKey InChI 1.03 KYSQWARAEPTJAQ-UHFFFAOYSA-N # 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 3RP "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine" 3RP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-[2,4-bis(chloranyl)-5-methoxy-phenyl]-6-methyl-pyrimidin-2-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 3RP "Create component" 2011-04-26 RCSB 3RP "Modify aromatic_flag" 2011-06-04 RCSB 3RP "Modify descriptor" 2011-06-04 RCSB #