data_CP6 # _chem_comp.id CP6 _chem_comp.name "5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 Cl N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PYRIMETHAMINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-02-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 248.711 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CP6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1J3J _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 CP6 N1 N1 N 0 1 Y N N 29.876 4.105 56.353 -1.390 -0.026 -3.071 N1 CP6 1 CP6 C2 C2 C 0 1 Y N N 29.343 5.048 55.473 -0.246 0.096 -3.729 C2 CP6 2 CP6 C3 C3 C 0 1 Y N N 29.533 4.155 57.687 -1.411 -0.039 -1.744 C3 CP6 3 CP6 C4 C4 C 0 1 Y N N 28.530 5.144 58.182 -0.195 0.074 -1.043 C4 CP6 4 CP6 C5 C5 C 0 1 Y N N 28.047 6.113 57.147 0.979 0.206 -1.779 C5 CP6 5 CP6 N6 N6 N 0 1 Y N N 28.414 6.029 55.837 0.914 0.210 -3.101 N6 CP6 6 CP6 C7 C7 C 0 1 Y N N 28.105 5.238 59.560 -0.167 0.064 0.438 C7 CP6 7 CP6 C8 C8 C 0 1 Y N N 28.710 6.088 60.501 -0.481 -1.100 1.136 C8 CP6 8 CP6 C9 C9 C 0 1 Y N N 28.273 6.145 61.845 -0.453 -1.104 2.516 C9 CP6 9 CP6 C10 C10 C 0 1 Y N N 27.182 5.306 62.294 -0.114 0.045 3.207 C10 CP6 10 CP6 C11 C11 C 0 1 Y N N 26.541 4.453 61.401 0.198 1.205 2.519 C11 CP6 11 CP6 C12 C12 C 0 1 Y N N 26.993 4.419 60.047 0.178 1.219 1.139 C12 CP6 12 CP6 N13 N13 N 0 1 N N N 30.032 3.259 58.567 -2.607 -0.168 -1.060 N13 CP6 13 CP6 N14 N14 N 0 1 N N N 29.710 4.979 54.121 -0.265 0.105 -5.112 N14 CP6 14 CP6 C15 C15 C 0 1 N N N 27.051 7.159 57.569 2.308 0.336 -1.080 C15 CP6 15 CP6 C16 C16 C 0 1 N N N 25.678 7.184 56.935 2.942 -1.047 -0.930 C16 CP6 16 CP6 CL1 CL1 CL 0 0 N N N 26.781 5.456 63.900 -0.080 0.034 4.942 CL1 CP6 17 CP6 H8 H8 H 0 1 N N N 29.548 6.726 60.176 -0.746 -1.998 0.598 H8 CP6 18 CP6 H9 H9 H 0 1 N N N 28.779 6.838 62.537 -0.697 -2.006 3.057 H9 CP6 19 CP6 H11 H11 H 0 1 N N N 25.704 3.826 61.753 0.461 2.100 3.063 H11 CP6 20 CP6 H12 H12 H 0 1 N N N 26.466 3.739 59.355 0.422 2.124 0.603 H12 CP6 21 CP6 H131 1H13 H 0 0 N N N 29.778 3.296 59.554 -3.439 -0.249 -1.551 H131 CP6 22 CP6 H132 2H13 H 0 0 N N N 31.049 3.282 58.500 -2.613 -0.176 -0.090 H132 CP6 23 CP6 H141 1H14 H 0 0 N N N 29.320 5.668 53.477 -1.107 0.023 -5.586 H141 CP6 24 CP6 H142 2H14 H 0 0 N N N 29.506 4.043 53.768 0.563 0.194 -5.608 H142 CP6 25 CP6 H151 1H15 H 0 0 N N N 26.929 7.107 58.676 2.158 0.776 -0.094 H151 CP6 26 CP6 H152 2H15 H 0 0 N N N 27.517 8.164 57.444 2.966 0.976 -1.667 H152 CP6 27 CP6 H161 1H16 H 0 0 N N N 24.940 7.959 57.247 3.939 -0.945 -0.500 H161 CP6 28 CP6 H162 2H16 H 0 0 N N N 25.799 7.235 55.827 2.325 -1.661 -0.273 H162 CP6 29 CP6 H163 3H16 H 0 0 N N N 25.211 6.179 57.059 3.015 -1.522 -1.908 H163 CP6 30 # # 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 CP6 N1 C2 SING Y N 1 CP6 N1 C3 DOUB Y N 2 CP6 C2 N6 DOUB Y N 3 CP6 C2 N14 SING N N 4 CP6 C3 C4 SING Y N 5 CP6 C3 N13 SING N N 6 CP6 C4 C5 DOUB Y N 7 CP6 C4 C7 SING Y N 8 CP6 C5 N6 SING Y N 9 CP6 C5 C15 SING N N 10 CP6 C7 C8 SING Y N 11 CP6 C7 C12 DOUB Y N 12 CP6 C8 C9 DOUB Y N 13 CP6 C8 H8 SING N N 14 CP6 C9 C10 SING Y N 15 CP6 C9 H9 SING N N 16 CP6 C10 C11 DOUB Y N 17 CP6 C10 CL1 SING N N 18 CP6 C11 C12 SING Y N 19 CP6 C11 H11 SING N N 20 CP6 C12 H12 SING N N 21 CP6 N13 H131 SING N N 22 CP6 N13 H132 SING N N 23 CP6 N14 H141 SING N N 24 CP6 N14 H142 SING N N 25 CP6 C15 C16 SING N N 26 CP6 C15 H151 SING N N 27 CP6 C15 H152 SING N N 28 CP6 C16 H161 SING N N 29 CP6 C16 H162 SING N N 30 CP6 C16 H163 SING N N 31 # # 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 CP6 SMILES ACDLabs 10.04 "Clc2ccc(c1c(nc(nc1CC)N)N)cc2" CP6 SMILES_CANONICAL CACTVS 3.341 "CCc1nc(N)nc(N)c1c2ccc(Cl)cc2" CP6 SMILES CACTVS 3.341 "CCc1nc(N)nc(N)c1c2ccc(Cl)cc2" CP6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl" CP6 SMILES "OpenEye OEToolkits" 1.5.0 "CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl" CP6 InChI InChI 1.03 "InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)" CP6 InChIKey InChI 1.03 WKSAUQYGYAYLPV-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 CP6 "SYSTEMATIC NAME" ACDLabs 10.04 "5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine" CP6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CP6 "Create component" 2003-02-07 RCSB CP6 "Modify aromatic_flag" 2011-06-04 RCSB CP6 "Modify descriptor" 2011-06-04 RCSB CP6 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CP6 _pdbx_chem_comp_synonyms.name PYRIMETHAMINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##