data_4XY # _chem_comp.id 4XY _chem_comp.name 6-chloro-2-cyclopropyl-5-methyl-N-propylpyrimidin-4-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-18 _chem_comp.pdbx_modified_date 2015-09-25 _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 225.718 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4XY _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 5C29 _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 4XY C3 C1 C 0 1 Y N N 4.862 12.583 43.411 -0.773 0.386 -0.022 C3 4XY 1 4XY C5 C2 C 0 1 N N N 4.579 14.413 40.159 1.292 -2.647 -0.241 C5 4XY 2 4XY C7 C3 C 0 1 N N N 4.920 15.848 39.737 2.154 -3.218 0.887 C7 4XY 3 4XY C9 C4 C 0 1 N N N 8.556 10.532 42.122 -5.580 -0.837 -0.008 C9 4XY 4 4XY C10 C5 C 0 1 N N N 7.588 11.196 43.100 -4.525 0.271 0.036 C10 4XY 5 4XY C11 C6 C 0 1 N N N 6.209 10.529 43.067 -3.129 -0.352 -0.023 C11 4XY 6 4XY C C7 C 0 1 Y N N 3.691 14.557 43.741 1.529 1.013 -0.027 C 4XY 7 4XY N N1 N 0 1 Y N N 3.747 14.919 42.454 1.836 -0.275 -0.105 N 4XY 8 4XY C1 C8 C 0 1 Y N N 4.426 14.096 41.627 0.894 -1.196 -0.146 C1 4XY 9 4XY N2 N2 N 0 1 Y N N 4.968 12.944 42.095 -0.385 -0.884 -0.106 N2 4XY 10 4XY C4 C9 C 0 1 Y N N 4.196 13.403 44.342 0.198 1.387 0.018 C4 4XY 11 4XY C6 C10 C 0 1 N N N 3.535 15.271 39.433 2.769 -2.959 -0.491 C6 4XY 12 4XY C8 C11 C 0 1 N N N 4.038 13.076 45.821 -0.193 2.840 0.106 C8 4XY 13 4XY CL CL1 CL 0 0 N N N 2.811 15.703 44.672 2.782 2.214 0.020 CL 4XY 14 4XY N12 N3 N 0 1 N N N 5.414 11.447 43.898 -2.119 0.709 0.019 N12 4XY 15 4XY H1 H1 H 0 1 N N N 5.042 13.624 39.548 0.554 -3.307 -0.695 H1 4XY 16 4XY H2 H2 H 0 1 N N N 5.633 16.026 38.919 2.433 -2.546 1.697 H2 4XY 17 4XY H3 H3 H 0 1 N N N 5.033 16.633 40.499 1.982 -4.256 1.174 H3 4XY 18 4XY H4 H4 H 0 1 N N N 9.533 11.036 42.173 -6.575 -0.394 0.034 H4 4XY 19 4XY H5 H5 H 0 1 N N N 8.676 9.472 42.388 -5.473 -1.403 -0.933 H5 4XY 20 4XY H6 H6 H 0 1 N N N 8.156 10.610 41.100 -5.443 -1.503 0.844 H6 4XY 21 4XY H7 H7 H 0 1 N N N 7.998 11.118 44.118 -4.662 0.937 -0.815 H7 4XY 22 4XY H8 H8 H 0 1 N N N 7.478 12.257 42.830 -4.632 0.837 0.962 H8 4XY 23 4XY H9 H9 H 0 1 N N N 5.815 10.473 42.042 -2.992 -1.018 0.828 H9 4XY 24 4XY H10 H10 H 0 1 N N N 6.241 9.520 43.503 -3.023 -0.918 -0.948 H10 4XY 25 4XY H11 H11 H 0 1 N N N 2.654 15.642 39.977 3.002 -3.826 -1.109 H11 4XY 26 4XY H12 H12 H 0 1 N N N 3.253 15.034 38.396 3.453 -2.116 -0.586 H12 4XY 27 4XY H13 H13 H 0 1 N N N 4.889 13.490 46.382 -0.270 3.132 1.153 H13 4XY 28 4XY H14 H14 H 0 1 N N N 3.102 13.517 46.196 0.563 3.450 -0.388 H14 4XY 29 4XY H15 H15 H 0 1 N N N 4.008 11.984 45.954 -1.156 2.987 -0.384 H15 4XY 30 4XY H16 H16 H 0 1 N N N 4.656 10.905 44.262 -2.394 1.638 0.077 H16 4XY 31 # 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 4XY C6 C7 SING N N 1 4XY C6 C5 SING N N 2 4XY C7 C5 SING N N 3 4XY C5 C1 SING N N 4 4XY C1 N2 DOUB Y N 5 4XY C1 N SING Y N 6 4XY N2 C3 SING Y N 7 4XY C9 C10 SING N N 8 4XY N C DOUB Y N 9 4XY C11 C10 SING N N 10 4XY C11 N12 SING N N 11 4XY C3 N12 SING N N 12 4XY C3 C4 DOUB Y N 13 4XY C C4 SING Y N 14 4XY C CL SING N N 15 4XY C4 C8 SING N N 16 4XY C5 H1 SING N N 17 4XY C7 H2 SING N N 18 4XY C7 H3 SING N N 19 4XY C9 H4 SING N N 20 4XY C9 H5 SING N N 21 4XY C9 H6 SING N N 22 4XY C10 H7 SING N N 23 4XY C10 H8 SING N N 24 4XY C11 H9 SING N N 25 4XY C11 H10 SING N N 26 4XY C6 H11 SING N N 27 4XY C6 H12 SING N N 28 4XY C8 H13 SING N N 29 4XY C8 H14 SING N N 30 4XY C8 H15 SING N N 31 4XY N12 H16 SING N N 32 # 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 4XY SMILES ACDLabs 12.01 "c2(NCCC)c(c(Cl)nc(C1CC1)n2)C" 4XY InChI InChI 1.03 "InChI=1S/C11H16ClN3/c1-3-6-13-10-7(2)9(12)14-11(15-10)8-4-5-8/h8H,3-6H2,1-2H3,(H,13,14,15)" 4XY InChIKey InChI 1.03 YWNJZQBPACVEDC-UHFFFAOYSA-N 4XY SMILES_CANONICAL CACTVS 3.385 "CCCNc1nc(nc(Cl)c1C)C2CC2" 4XY SMILES CACTVS 3.385 "CCCNc1nc(nc(Cl)c1C)C2CC2" 4XY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCNc1c(c(nc(n1)C2CC2)Cl)C" 4XY SMILES "OpenEye OEToolkits" 1.9.2 "CCCNc1c(c(nc(n1)C2CC2)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 4XY "SYSTEMATIC NAME" ACDLabs 12.01 6-chloro-2-cyclopropyl-5-methyl-N-propylpyrimidin-4-amine 4XY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-chloranyl-2-cyclopropyl-5-methyl-N-propyl-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 4XY "Create component" 2015-06-18 RCSB 4XY "Initial release" 2015-09-30 RCSB #