data_LE4 # _chem_comp.id LE4 _chem_comp.name "[2-(cycloheptylamino)pyrimidin-4-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-22 _chem_comp.pdbx_modified_date 2019-05-03 _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 221.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LE4 _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 5QOV _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 LE4 N1 N1 N 0 1 Y N N -36.604 19.284 76.585 0.838 0.912 -0.575 N1 LE4 1 LE4 N3 N2 N 0 1 Y N N -38.373 17.673 76.447 2.038 -0.869 0.282 N3 LE4 2 LE4 C4 C1 C 0 1 Y N N -36.104 18.780 75.441 1.945 1.608 -0.774 C4 LE4 3 LE4 C5 C2 C 0 1 Y N N -37.737 18.700 77.056 0.887 -0.306 -0.055 C5 LE4 4 LE4 C6 C3 C 0 1 N N N -39.464 18.613 78.846 -1.572 -0.398 -0.225 C6 LE4 5 LE4 C7 C4 C 0 1 N N N -39.259 18.481 80.356 -2.536 -1.456 -0.493 C7 LE4 6 LE4 C8 C5 C 0 1 N N N -38.967 19.744 81.137 -3.902 -0.905 -0.950 C8 LE4 7 LE4 C10 C6 C 0 1 N N N -41.244 20.795 80.560 -4.479 1.048 0.555 C10 LE4 8 LE4 C1 C7 C 0 1 N N N -38.600 16.045 74.692 4.486 -0.876 0.494 C1 LE4 9 LE4 C11 C8 C 0 1 N N N -40.811 20.787 79.115 -3.023 1.516 0.366 C11 LE4 10 LE4 C12 C9 C 0 1 N N N -40.702 19.421 78.462 -2.026 0.533 0.917 C12 LE4 11 LE4 C2 C10 C 0 1 Y N N -37.843 17.189 75.317 3.182 -0.228 0.108 C2 LE4 12 LE4 C3 C11 C 0 1 Y N N -36.697 17.736 74.770 3.166 1.048 -0.433 C3 LE4 13 LE4 C9 C12 C 0 1 N N N -40.156 20.564 81.586 -4.666 -0.454 0.266 C9 LE4 14 LE4 N2 N3 N 0 1 N N N -38.273 19.176 78.195 -0.290 -1.006 0.141 N2 LE4 15 LE4 O1 O1 O 0 1 N N N -39.997 16.244 74.744 5.565 0.017 0.209 O1 LE4 16 LE4 H1 H1 H 0 1 N N N -35.202 19.212 75.034 1.898 2.600 -1.198 H1 LE4 17 LE4 H2 H2 H 0 1 N N N -39.610 17.596 78.452 -1.437 0.193 -1.130 H2 LE4 18 LE4 H3 H3 H 0 1 N N N -40.175 18.039 80.775 -2.138 -2.106 -1.273 H3 LE4 19 LE4 H4 H4 H 0 1 N N N -38.415 17.794 80.515 -2.677 -2.043 0.414 H4 LE4 20 LE4 H5 H5 H 0 1 N N N -38.404 19.455 82.037 -3.750 -0.061 -1.622 H5 LE4 21 LE4 H6 H6 H 0 1 N N N -38.340 20.388 80.503 -4.460 -1.689 -1.463 H6 LE4 22 LE4 H7 H7 H 0 1 N N N -41.699 21.775 80.768 -4.782 1.248 1.583 H7 LE4 23 LE4 H8 H8 H 0 1 N N N -41.999 20.005 80.688 -5.120 1.617 -0.117 H8 LE4 24 LE4 H9 H9 H 0 1 N N N -38.353 15.119 75.231 4.477 -1.105 1.560 H9 LE4 25 LE4 H10 H10 H 0 1 N N N -38.294 15.949 73.640 4.617 -1.797 -0.074 H10 LE4 26 LE4 H11 H11 H 0 1 N N N -39.823 21.268 79.057 -2.832 1.653 -0.698 H11 LE4 27 LE4 H12 H12 H 0 1 N N N -41.541 21.377 78.541 -2.892 2.472 0.873 H12 LE4 28 LE4 H13 H13 H 0 1 N N N -40.689 19.565 77.372 -2.491 -0.056 1.708 H13 LE4 29 LE4 H14 H14 H 0 1 N N N -41.590 18.837 78.744 -1.165 1.070 1.316 H14 LE4 30 LE4 H15 H15 H 0 1 N N N -36.282 17.357 73.848 4.085 1.594 -0.586 H15 LE4 31 LE4 H16 H16 H 0 1 N N N -39.782 21.548 81.904 -5.726 -0.654 0.111 H16 LE4 32 LE4 H17 H17 H 0 1 N N N -40.611 20.050 82.445 -4.324 -1.025 1.129 H17 LE4 33 LE4 H18 H18 H 0 1 N N N -37.544 19.128 78.878 -0.267 -1.898 0.520 H18 LE4 34 LE4 H19 H19 H 0 1 N N N -40.438 15.505 74.342 6.437 -0.336 0.433 H19 LE4 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 LE4 C1 O1 SING N N 1 LE4 C1 C2 SING N N 2 LE4 C3 C2 DOUB Y N 3 LE4 C3 C4 SING Y N 4 LE4 C2 N3 SING Y N 5 LE4 C4 N1 DOUB Y N 6 LE4 N3 C5 DOUB Y N 7 LE4 N1 C5 SING Y N 8 LE4 C5 N2 SING N N 9 LE4 N2 C6 SING N N 10 LE4 C12 C6 SING N N 11 LE4 C12 C11 SING N N 12 LE4 C6 C7 SING N N 13 LE4 C11 C10 SING N N 14 LE4 C7 C8 SING N N 15 LE4 C10 C9 SING N N 16 LE4 C8 C9 SING N N 17 LE4 C4 H1 SING N N 18 LE4 C6 H2 SING N N 19 LE4 C7 H3 SING N N 20 LE4 C7 H4 SING N N 21 LE4 C8 H5 SING N N 22 LE4 C8 H6 SING N N 23 LE4 C10 H7 SING N N 24 LE4 C10 H8 SING N N 25 LE4 C1 H9 SING N N 26 LE4 C1 H10 SING N N 27 LE4 C11 H11 SING N N 28 LE4 C11 H12 SING N N 29 LE4 C12 H13 SING N N 30 LE4 C12 H14 SING N N 31 LE4 C3 H15 SING N N 32 LE4 C9 H16 SING N N 33 LE4 C9 H17 SING N N 34 LE4 N2 H18 SING N N 35 LE4 O1 H19 SING N N 36 # # 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 LE4 SMILES ACDLabs 12.01 "n1c(nc(CO)cc1)NC2CCCCCC2" LE4 InChI InChI 1.03 "InChI=1S/C12H19N3O/c16-9-11-7-8-13-12(15-11)14-10-5-3-1-2-4-6-10/h7-8,10,16H,1-6,9H2,(H,13,14,15)" LE4 InChIKey InChI 1.03 PZZOPLADVYBJMO-UHFFFAOYSA-N LE4 SMILES_CANONICAL CACTVS 3.385 "OCc1ccnc(NC2CCCCCC2)n1" LE4 SMILES CACTVS 3.385 "OCc1ccnc(NC2CCCCCC2)n1" LE4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1CO)NC2CCCCCC2" LE4 SMILES "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1CO)NC2CCCCCC2" # # 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 LE4 "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(cycloheptylamino)pyrimidin-4-yl]methanol" LE4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2-(cycloheptylamino)pyrimidin-4-yl]methanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LE4 "Create component" 2019-02-22 RCSB LE4 "Initial release" 2019-05-08 RCSB ##