data_K07 # _chem_comp.id K07 _chem_comp.name "5-chloro-N-methyl-N-{[(3R)-oxolan-3-yl]methyl}pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 227.691 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K07 _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 5QJB _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 K07 N1 N1 N 0 1 Y N N -22.374 29.652 -58.007 1.785 1.685 0.030 N1 K07 1 K07 C4 C1 C 0 1 N N N -23.318 32.821 -52.935 -4.626 0.281 -0.528 C4 K07 2 K07 C5 C2 C 0 1 N N N -23.644 30.570 -53.164 -2.653 -0.957 -0.221 C5 K07 3 K07 C6 C3 C 0 1 Y N N -22.654 28.615 -57.087 1.320 0.451 0.199 C6 K07 4 K07 C7 C4 C 0 1 Y N N -22.529 29.393 -59.325 3.001 1.888 -0.434 C7 K07 5 K07 C8 C5 C 0 1 Y N N -23.214 27.215 -59.025 3.411 -0.369 -0.607 C8 K07 6 K07 N N2 N 0 1 N N N -22.376 28.976 -55.736 0.040 0.241 0.688 N K07 7 K07 C C6 C 0 1 N N N -22.066 27.991 -54.667 -0.061 0.653 2.094 C K07 8 K07 O O1 O 0 1 N N N -23.866 31.678 -52.320 -4.083 -1.030 -0.339 O K07 9 K07 C1 C7 C 0 1 N N N -22.341 30.461 -55.394 -0.958 0.933 -0.138 C1 K07 10 K07 C2 C8 C 0 1 N N R -22.297 30.836 -53.886 -2.361 0.482 0.273 C2 K07 11 K07 C3 C9 C 0 1 N N N -22.074 32.351 -53.704 -3.452 1.283 -0.488 C3 K07 12 K07 C9 C10 C 0 1 Y N N -23.109 27.344 -57.641 2.144 -0.631 -0.123 C9 K07 13 K07 N2 N3 N 0 1 Y N N -22.932 28.207 -59.893 3.802 0.890 -0.748 N2 K07 14 K07 CL CL1 CL 0 0 N N N -23.562 25.921 -56.856 1.588 -2.264 0.078 CL K07 15 K07 H1 H1 H 0 1 N N N -23.036 33.563 -52.174 -5.129 0.338 -1.493 H1 K07 16 K07 H2 H2 H 0 1 N N N -24.047 33.266 -53.628 -5.334 0.507 0.270 H2 K07 17 K07 H3 H3 H 0 1 N N N -24.459 30.481 -53.898 -2.295 -1.686 0.505 H3 K07 18 K07 H4 H4 H 0 1 N N N -23.582 29.646 -52.571 -2.185 -1.127 -1.191 H4 K07 19 K07 H5 H5 H 0 1 N N N -22.313 30.204 -60.004 3.351 2.902 -0.562 H5 K07 20 K07 H6 H6 H 0 1 N N N -23.540 26.266 -59.425 4.076 -1.180 -0.867 H6 K07 21 K07 H7 H7 H 0 1 N N N -21.891 28.521 -53.719 0.065 1.734 2.165 H7 K07 22 K07 H8 H8 H 0 1 N N N -22.913 27.299 -54.549 -1.040 0.375 2.484 H8 K07 23 K07 H9 H9 H 0 1 N N N -21.165 27.423 -54.942 0.716 0.157 2.675 H9 K07 24 K07 H10 H10 H 0 1 N N N -21.447 30.890 -55.869 -0.866 2.010 0.007 H10 K07 25 K07 H11 H11 H 0 1 N N N -23.242 30.922 -55.825 -0.792 0.692 -1.188 H11 K07 26 K07 H12 H12 H 0 1 N N N -21.491 30.277 -53.388 -2.497 0.562 1.352 H12 K07 27 K07 H13 H13 H 0 1 N N N -21.160 32.545 -53.124 -3.119 1.530 -1.497 H13 K07 28 K07 H14 H14 H 0 1 N N N -22.003 32.856 -54.679 -3.728 2.183 0.062 H14 K07 29 # 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 K07 N2 C7 DOUB Y N 1 K07 N2 C8 SING Y N 2 K07 C7 N1 SING Y N 3 K07 C8 C9 DOUB Y N 4 K07 N1 C6 DOUB Y N 5 K07 C9 C6 SING Y N 6 K07 C9 CL SING N N 7 K07 C6 N SING N N 8 K07 N C1 SING N N 9 K07 N C SING N N 10 K07 C1 C2 SING N N 11 K07 C2 C3 SING N N 12 K07 C2 C5 SING N N 13 K07 C3 C4 SING N N 14 K07 C5 O SING N N 15 K07 C4 O SING N N 16 K07 C4 H1 SING N N 17 K07 C4 H2 SING N N 18 K07 C5 H3 SING N N 19 K07 C5 H4 SING N N 20 K07 C7 H5 SING N N 21 K07 C8 H6 SING N N 22 K07 C H7 SING N N 23 K07 C H8 SING N N 24 K07 C H9 SING N N 25 K07 C1 H10 SING N N 26 K07 C1 H11 SING N N 27 K07 C2 H12 SING N N 28 K07 C3 H13 SING N N 29 K07 C3 H14 SING N N 30 # 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 K07 SMILES ACDLabs 12.01 "n2c(N(CC1COCC1)C)c(cnc2)Cl" K07 InChI InChI 1.03 "InChI=1S/C10H14ClN3O/c1-14(5-8-2-3-15-6-8)10-9(11)4-12-7-13-10/h4,7-8H,2-3,5-6H2,1H3/t8-/m1/s1" K07 InChIKey InChI 1.03 OYKZBUOZAYBEHE-MRVPVSSYSA-N K07 SMILES_CANONICAL CACTVS 3.385 "CN(C[C@H]1CCOC1)c2ncncc2Cl" K07 SMILES CACTVS 3.385 "CN(C[CH]1CCOC1)c2ncncc2Cl" K07 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C[C@H]1CCOC1)c2c(cncn2)Cl" K07 SMILES "OpenEye OEToolkits" 2.0.6 "CN(CC1CCOC1)c2c(cncn2)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 K07 "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-N-methyl-N-{[(3R)-oxolan-3-yl]methyl}pyrimidin-4-amine" K07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-chloranyl-~{N}-methyl-~{N}-[[(3~{R})-oxolan-3-yl]methyl]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 K07 "Create component" 2018-10-25 RCSB K07 "Initial release" 2018-12-19 RCSB #