data_7ZL # _chem_comp.id 7ZL _chem_comp.name 5-chloro-N4-phenylpyrimidine-2,4-diamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 Cl N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-23 _chem_comp.pdbx_modified_date 2017-05-19 _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 220.658 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7ZL _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 5X4N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7ZL C4 C1 C 0 1 Y N N 39.776 -6.779 -14.244 1.992 -0.535 0.736 C4 7ZL 1 7ZL C5 C2 C 0 1 Y N N 39.718 -8.850 -15.408 2.681 1.299 -0.658 C5 7ZL 2 7ZL C6 C3 C 0 1 Y N N 37.407 -8.873 -9.959 -3.029 -0.307 0.004 C6 7ZL 3 7ZL C7 C4 C 0 1 Y N N 39.259 -8.064 -14.384 1.680 0.614 0.020 C7 7ZL 4 7ZL C8 C5 C 0 1 Y N N 37.308 -8.978 -11.325 -2.012 0.628 0.035 C8 7ZL 5 7ZL C10 C6 C 0 1 Y N N 39.438 -7.912 -10.178 -1.464 -1.990 -0.181 C10 7ZL 6 7ZL N12 N1 N 0 1 Y N N 39.431 -7.962 -11.516 -0.460 -1.127 -0.149 N12 7ZL 7 7ZL C1 C7 C 0 1 Y N N 41.182 -7.085 -16.157 4.289 -0.305 0.101 C1 7ZL 8 7ZL C2 C8 C 0 1 Y N N 40.728 -6.301 -15.121 3.295 -0.989 0.776 C2 7ZL 9 7ZL C3 C9 C 0 1 Y N N 40.667 -8.361 -16.283 3.981 0.836 -0.618 C3 7ZL 10 7ZL C9 C10 C 0 1 Y N N 38.347 -8.496 -12.095 -0.691 0.178 -0.046 C9 7ZL 11 7ZL N11 N2 N 0 1 Y N N 38.470 -8.336 -9.353 -2.725 -1.592 -0.101 N11 7ZL 12 7ZL N13 N3 N 0 1 N N N 40.562 -7.362 -9.600 -1.188 -3.342 -0.290 N13 7ZL 13 7ZL N14 N4 N 0 1 N N N 38.288 -8.557 -13.491 0.362 1.080 -0.019 N14 7ZL 14 7ZL CL1 CL1 CL 0 0 N N N 35.894 -9.694 -11.984 -2.366 2.322 0.171 CL15 7ZL 15 7ZL H1 H1 H 0 1 N N N 39.428 -6.149 -13.439 1.216 -1.069 1.264 H1 7ZL 16 7ZL H2 H2 H 0 1 N N N 39.337 -9.853 -15.531 2.441 2.193 -1.215 H2 7ZL 17 7ZL H3 H3 H 0 1 N N N 36.593 -9.239 -9.351 -4.060 0.007 0.068 H3 7ZL 18 7ZL H4 H4 H 0 1 N N N 41.920 -6.713 -16.852 5.307 -0.662 0.134 H4 7ZL 19 7ZL H5 H5 H 0 1 N N N 41.120 -5.303 -14.993 3.539 -1.880 1.336 H5 7ZL 20 7ZL H6 H6 H 0 1 N N N 41.016 -8.992 -17.087 4.759 1.369 -1.144 H6 7ZL 21 7ZL H7 H7 H 0 1 N N N 41.203 -7.085 -10.315 -1.914 -3.985 -0.307 H7 7ZL 22 7ZL H8 H8 H 0 1 N N N 40.301 -6.563 -9.058 -0.269 -3.647 -0.349 H8 7ZL 23 7ZL H9 H9 H 0 1 N N N 37.481 -8.991 -13.892 0.185 2.033 -0.027 H9 7ZL 24 # 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 7ZL C3 C1 DOUB Y N 1 7ZL C3 C5 SING Y N 2 7ZL C1 C2 SING Y N 3 7ZL C5 C7 DOUB Y N 4 7ZL C2 C4 DOUB Y N 5 7ZL C7 C4 SING Y N 6 7ZL C7 N14 SING N N 7 7ZL N14 C9 SING N N 8 7ZL C9 N12 DOUB Y N 9 7ZL C9 C8 SING Y N 10 7ZL CL1 C8 SING N N 11 7ZL N12 C10 SING Y N 12 7ZL C8 C6 DOUB Y N 13 7ZL C10 N13 SING N N 14 7ZL C10 N11 DOUB Y N 15 7ZL C6 N11 SING Y N 16 7ZL C4 H1 SING N N 17 7ZL C5 H2 SING N N 18 7ZL C6 H3 SING N N 19 7ZL C1 H4 SING N N 20 7ZL C2 H5 SING N N 21 7ZL C3 H6 SING N N 22 7ZL N13 H7 SING N N 23 7ZL N13 H8 SING N N 24 7ZL N14 H9 SING N N 25 # 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 7ZL InChI InChI 1.03 "InChI=1S/C10H9ClN4/c11-8-6-13-10(12)15-9(8)14-7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15)" 7ZL InChIKey InChI 1.03 FRISIUXBSNAYFR-UHFFFAOYSA-N 7ZL SMILES_CANONICAL CACTVS 3.385 "Nc1ncc(Cl)c(Nc2ccccc2)n1" 7ZL SMILES CACTVS 3.385 "Nc1ncc(Cl)c(Nc2ccccc2)n1" 7ZL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Nc2c(cnc(n2)N)Cl" 7ZL SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Nc2c(cnc(n2)N)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 7ZL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-chloranyl-~{N}4-phenyl-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 7ZL "Create component" 2017-02-23 PDBJ 7ZL "Initial release" 2017-05-24 RCSB #