data_LD4 # _chem_comp.id LD4 _chem_comp.name N-cycloheptylpyrimidin-2-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N3" _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 191.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LD4 _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 5QOI _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 LD4 N1 N1 N 0 1 Y N N -37.648 18.940 77.606 2.752 -1.102 -0.365 N1 LD4 1 LD4 C4 C1 C 0 1 N N N -38.790 19.774 80.179 -0.859 -0.494 -0.046 C4 LD4 2 LD4 C5 C2 C 0 1 N N N -38.762 19.330 81.693 -1.946 -1.558 0.212 C5 LD4 3 LD4 C6 C3 C 0 1 N N N -39.701 20.097 82.641 -3.085 -1.022 0.941 C6 LD4 4 LD4 C7 C4 C 0 1 N N N -41.140 19.969 82.184 -3.806 0.100 0.165 C7 LD4 5 LD4 C8 C5 C 0 1 N N N -41.638 21.135 81.361 -3.031 1.378 0.343 C8 LD4 6 LD4 C10 C6 C 0 1 N N N -39.592 21.072 79.922 -1.280 0.344 -1.223 C10 LD4 7 LD4 N N2 N 0 1 Y N N -39.495 17.281 77.413 1.577 0.738 0.397 N LD4 8 LD4 C C7 C 0 1 Y N N -37.800 17.476 75.657 3.913 0.789 0.369 C LD4 9 LD4 C1 C8 C 0 1 Y N N -38.970 16.902 76.224 2.697 1.398 0.638 C1 LD4 10 LD4 C2 C9 C 0 1 Y N N -38.815 18.313 78.094 1.608 -0.491 -0.096 C2 LD4 11 LD4 C3 C10 C 0 1 Y N N -37.184 18.499 76.401 3.909 -0.498 -0.147 C3 LD4 12 LD4 C9 C11 C 0 1 N N N -41.122 21.011 79.947 -2.028 1.623 -0.800 C9 LD4 13 LD4 N2 N3 N 0 1 N N N -39.359 18.688 79.324 0.416 -1.153 -0.336 N2 LD4 14 LD4 H1 H1 H 0 1 N N N -37.750 19.954 79.868 -0.752 0.140 0.834 H1 LD4 15 LD4 H2 H2 H 0 1 N N N -39.037 18.266 81.736 -2.292 -1.948 -0.745 H2 LD4 16 LD4 H3 H3 H 0 1 N N N -37.734 19.458 82.062 -1.510 -2.374 0.788 H3 LD4 17 LD4 H4 H4 H 0 1 N N N -39.606 19.684 83.656 -3.793 -1.828 1.133 H4 LD4 18 LD4 H5 H5 H 0 1 N N N -39.417 21.160 82.649 -2.738 -0.623 1.895 H5 LD4 19 LD4 H6 H6 H 0 1 N N N -41.778 19.880 83.076 -3.850 -0.157 -0.893 H6 LD4 20 LD4 H7 H7 H 0 1 N N N -41.229 19.056 81.577 -4.816 0.224 0.555 H7 LD4 21 LD4 H8 H8 H 0 1 N N N -41.277 22.076 81.802 -3.731 2.212 0.383 H8 LD4 22 LD4 H9 H9 H 0 1 N N N -42.738 21.133 81.351 -2.485 1.331 1.286 H9 LD4 23 LD4 H10 H10 H 0 1 N N N -39.299 21.441 78.928 -0.393 0.625 -1.790 H10 LD4 24 LD4 H11 H11 H 0 1 N N N -39.285 21.799 80.688 -1.932 -0.250 -1.864 H11 LD4 25 LD4 H12 H12 H 0 1 N N N -37.406 17.145 74.708 4.843 1.305 0.556 H12 LD4 26 LD4 H13 H13 H 0 1 N N N -39.469 16.118 75.674 2.666 2.400 1.040 H13 LD4 27 LD4 H14 H14 H 0 1 N N N -36.295 18.960 75.996 4.838 -1.001 -0.367 H14 LD4 28 LD4 H15 H15 H 0 1 N N N -41.526 21.836 79.341 -2.566 2.016 -1.662 H15 LD4 29 LD4 H16 H16 H 0 1 N N N -41.452 20.050 79.525 -1.299 2.365 -0.475 H16 LD4 30 LD4 H17 H17 H 0 1 N N N -40.304 18.955 79.135 0.426 -2.053 -0.697 H17 LD4 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 LD4 C C1 DOUB Y N 1 LD4 C C3 SING Y N 2 LD4 C1 N SING Y N 3 LD4 C3 N1 DOUB Y N 4 LD4 N C2 DOUB Y N 5 LD4 N1 C2 SING Y N 6 LD4 C2 N2 SING N N 7 LD4 N2 C4 SING N N 8 LD4 C10 C9 SING N N 9 LD4 C10 C4 SING N N 10 LD4 C9 C8 SING N N 11 LD4 C4 C5 SING N N 12 LD4 C8 C7 SING N N 13 LD4 C5 C6 SING N N 14 LD4 C7 C6 SING N N 15 LD4 C4 H1 SING N N 16 LD4 C5 H2 SING N N 17 LD4 C5 H3 SING N N 18 LD4 C6 H4 SING N N 19 LD4 C6 H5 SING N N 20 LD4 C7 H6 SING N N 21 LD4 C7 H7 SING N N 22 LD4 C8 H8 SING N N 23 LD4 C8 H9 SING N N 24 LD4 C10 H10 SING N N 25 LD4 C10 H11 SING N N 26 LD4 C H12 SING N N 27 LD4 C1 H13 SING N N 28 LD4 C3 H14 SING N N 29 LD4 C9 H15 SING N N 30 LD4 C9 H16 SING N N 31 LD4 N2 H17 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 LD4 SMILES ACDLabs 12.01 "n1c(nccc1)NC2CCCCCC2" LD4 InChI InChI 1.03 "InChI=1S/C11H17N3/c1-2-4-7-10(6-3-1)14-11-12-8-5-9-13-11/h5,8-10H,1-4,6-7H2,(H,12,13,14)" LD4 InChIKey InChI 1.03 DYFJUGGWBNHTMD-UHFFFAOYSA-N LD4 SMILES_CANONICAL CACTVS 3.385 "C1CCCC(CC1)Nc2ncccn2" LD4 SMILES CACTVS 3.385 "C1CCCC(CC1)Nc2ncccn2" LD4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1)NC2CCCCCC2" LD4 SMILES "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1)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 LD4 "SYSTEMATIC NAME" ACDLabs 12.01 N-cycloheptylpyrimidin-2-amine LD4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-cycloheptylpyrimidin-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 LD4 "Create component" 2019-02-22 RCSB LD4 "Initial release" 2019-05-08 RCSB ##