data_CQ6 # _chem_comp.id CQ6 _chem_comp.name "7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H22 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-13 _chem_comp.pdbx_modified_date 2015-05-22 _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 326.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQ6 _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 4ZZM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 CQ6 C C C 0 1 N N N -10.578 11.872 42.581 6.673 1.445 -0.048 C CQ6 1 CQ6 N N N 0 1 N N N -13.574 13.389 40.198 2.946 -0.218 -0.393 N CQ6 2 CQ6 O O O 0 1 N N N -11.264 12.886 39.486 4.728 -0.835 1.145 O CQ6 3 CQ6 S S S 0 1 N N N -12.006 13.309 40.634 4.235 0.327 0.492 S CQ6 4 CQ6 C1 C1 C 0 1 N N N -11.910 12.019 41.856 5.422 0.911 -0.749 C1 CQ6 5 CQ6 N1 N1 N 0 1 Y N N -18.237 12.160 41.792 -1.880 -1.192 -0.158 N1 CQ6 6 CQ6 O1 O1 O 0 1 N N N -11.663 14.541 41.270 3.713 1.419 1.236 O1 CQ6 7 CQ6 C2 C2 C 0 1 N N N -14.123 12.403 39.249 2.867 -1.616 -0.848 C2 CQ6 8 CQ6 N2 N2 N 0 1 Y N N -16.731 14.010 42.060 -0.592 0.680 -0.573 N2 CQ6 9 CQ6 O2 O2 O 0 1 N N N -18.753 16.878 46.093 -6.900 0.432 0.715 O2 CQ6 10 CQ6 C3 C3 C 0 1 N N N -15.058 11.384 39.872 1.664 -2.268 -0.166 C3 CQ6 11 CQ6 N3 N3 N 0 1 N N N -18.809 13.994 43.041 -2.918 0.881 -0.461 N3 CQ6 12 CQ6 C4 C4 C 0 1 Y N N -16.076 12.068 40.751 0.453 -1.383 -0.263 C4 CQ6 13 CQ6 C5 C5 C 0 1 Y N N -17.304 11.536 41.061 -0.803 -1.954 -0.086 C5 CQ6 14 CQ6 C6 C6 C 0 1 Y N N -17.893 13.367 42.274 -1.772 0.107 -0.396 C6 CQ6 15 CQ6 C7 C7 C 0 1 Y N N -15.819 13.345 41.330 0.528 -0.030 -0.518 C7 CQ6 16 CQ6 C8 C8 C 0 1 N N N -14.518 14.087 41.102 1.836 0.673 -0.749 C8 CQ6 17 CQ6 C9 C9 C 0 1 N N N -18.591 15.279 43.714 -4.231 0.262 -0.267 C9 CQ6 18 CQ6 C10 C10 C 0 1 N N N -17.614 15.121 44.880 -5.302 1.103 -0.969 C10 CQ6 19 CQ6 C11 C11 C 0 1 N N N -17.480 16.424 45.631 -6.679 0.493 -0.695 C11 CQ6 20 CQ6 C12 C12 C 0 1 N N N -19.630 17.141 44.982 -5.957 -0.379 1.419 C12 CQ6 21 CQ6 C13 C13 C 0 1 N N N -19.908 15.882 44.189 -4.551 0.196 1.230 C13 CQ6 22 CQ6 H H H 0 1 N N N -10.644 11.047 43.306 6.396 2.271 0.608 H CQ6 23 CQ6 HA HA H 0 1 N N N -9.785 11.655 41.850 7.126 0.649 0.543 HA CQ6 24 CQ6 HB HB H 0 1 N N N -10.344 12.807 43.110 7.386 1.796 -0.794 HB CQ6 25 CQ6 H1 H1 H 0 1 N N N -12.125 11.065 41.353 4.969 1.707 -1.339 H1 CQ6 26 CQ6 H1A H1A H 0 1 N N N -12.683 12.217 42.613 5.699 0.085 -1.405 H1A CQ6 27 CQ6 H2 H2 H 0 1 N N N -14.677 12.947 38.470 2.738 -1.645 -1.929 H2 CQ6 28 CQ6 H2A H2A H 0 1 N N N -13.282 11.862 38.790 3.779 -2.146 -0.571 H2A CQ6 29 CQ6 H3 H3 H 0 1 N N N -15.579 10.836 39.074 1.451 -3.221 -0.648 H3 CQ6 30 CQ6 H3A H3A H 0 1 N N N -14.472 10.678 40.479 1.898 -2.442 0.885 H3A CQ6 31 CQ6 HN3 HN3 H 0 1 N N N -19.605 14.131 42.451 -2.851 1.833 -0.634 HN3 CQ6 32 CQ6 H5 H5 H 0 1 N N N -17.533 10.548 40.690 -0.897 -3.012 0.110 H5 CQ6 33 CQ6 H8 H8 H 0 1 N N N -14.025 14.227 42.075 1.878 1.571 -0.133 H8 CQ6 34 CQ6 H8A H8A H 0 1 N N N -14.752 15.069 40.665 1.915 0.950 -1.800 H8A CQ6 35 CQ6 H9 H9 H 0 1 N N N -18.142 15.978 42.994 -4.226 -0.744 -0.685 H9 CQ6 36 CQ6 H10 H10 H 0 1 N N N -17.988 14.345 45.564 -5.273 2.123 -0.586 H10 CQ6 37 CQ6 H10A H10A H 0 0 N N N -16.629 14.824 44.491 -5.114 1.110 -2.043 H10A CQ6 38 CQ6 H11 H11 H 0 1 N N N -17.048 17.183 44.962 -6.721 -0.512 -1.114 H11 CQ6 39 CQ6 H11A H11A H 0 0 N N N -16.815 16.275 46.495 -7.449 1.112 -1.157 H11A CQ6 40 CQ6 H12 H12 H 0 1 N N N -20.581 17.541 45.363 -6.206 -0.389 2.480 H12 CQ6 41 CQ6 H12A H12A H 0 0 N N N -19.158 17.883 44.321 -5.989 -1.396 1.028 H12A CQ6 42 CQ6 H13 H13 H 0 1 N N N -20.534 16.128 43.318 -3.825 -0.446 1.729 H13 CQ6 43 CQ6 H13A H13A H 0 0 N N N -20.435 15.156 44.826 -4.506 1.198 1.657 H13A CQ6 44 # 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 CQ6 C C1 SING N N 1 CQ6 N S SING N N 2 CQ6 N C2 SING N N 3 CQ6 N C8 SING N N 4 CQ6 O S DOUB N N 5 CQ6 S C1 SING N N 6 CQ6 S O1 DOUB N N 7 CQ6 N1 C5 DOUB Y N 8 CQ6 N1 C6 SING Y N 9 CQ6 C2 C3 SING N N 10 CQ6 N2 C6 DOUB Y N 11 CQ6 N2 C7 SING Y N 12 CQ6 O2 C11 SING N N 13 CQ6 O2 C12 SING N N 14 CQ6 C3 C4 SING N N 15 CQ6 N3 C6 SING N N 16 CQ6 N3 C9 SING N N 17 CQ6 C4 C5 SING Y N 18 CQ6 C4 C7 DOUB Y N 19 CQ6 C7 C8 SING N N 20 CQ6 C9 C10 SING N N 21 CQ6 C9 C13 SING N N 22 CQ6 C10 C11 SING N N 23 CQ6 C12 C13 SING N N 24 CQ6 C H SING N N 25 CQ6 C HA SING N N 26 CQ6 C HB SING N N 27 CQ6 C1 H1 SING N N 28 CQ6 C1 H1A SING N N 29 CQ6 C2 H2 SING N N 30 CQ6 C2 H2A SING N N 31 CQ6 C3 H3 SING N N 32 CQ6 C3 H3A SING N N 33 CQ6 N3 HN3 SING N N 34 CQ6 C5 H5 SING N N 35 CQ6 C8 H8 SING N N 36 CQ6 C8 H8A SING N N 37 CQ6 C9 H9 SING N N 38 CQ6 C10 H10 SING N N 39 CQ6 C10 H10A SING N N 40 CQ6 C11 H11 SING N N 41 CQ6 C11 H11A SING N N 42 CQ6 C12 H12 SING N N 43 CQ6 C12 H12A SING N N 44 CQ6 C13 H13 SING N N 45 CQ6 C13 H13A SING N N 46 # 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 CQ6 InChI InChI 1.03 "InChI=1S/C14H22N4O3S/c1-2-22(19,20)18-6-3-11-9-15-14(17-13(11)10-18)16-12-4-7-21-8-5-12/h9,12H,2-8,10H2,1H3,(H,15,16,17)" CQ6 InChIKey InChI 1.03 IYULUKZVVYXBLY-UHFFFAOYSA-N CQ6 SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1" CQ6 SMILES CACTVS 3.385 "CC[S](=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1" CQ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)N1CCc2cnc(nc2C1)NC3CCOCC3" CQ6 SMILES "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)N1CCc2cnc(nc2C1)NC3CCOCC3" # 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 CQ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-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 CQ6 "Create component" 2015-04-13 EBI CQ6 "Initial release" 2015-05-27 RCSB #