data_E9Y # _chem_comp.id E9Y _chem_comp.name "1-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-15 _chem_comp.pdbx_modified_date 2018-06-22 _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 310.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E9Y _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 6BS2 _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 E9Y C10 C1 C 0 1 Y N N 16.742 -64.006 -43.744 2.405 1.427 0.574 C10 E9Y 1 E9Y C13 C2 C 0 1 Y N N 18.057 -65.535 -45.034 3.546 -0.569 -0.121 C13 E9Y 2 E9Y C15 C3 C 0 1 N N N 19.075 -67.597 -44.030 2.322 -2.628 -0.806 C15 E9Y 3 E9Y C17 C4 C 0 1 N N N 19.090 -67.636 -41.564 -0.152 -2.408 -0.986 C17 E9Y 4 E9Y C11 C5 C 0 1 Y N N 17.309 -64.381 -44.955 3.586 0.742 0.324 C11 E9Y 5 E9Y C12 C6 C 0 1 N N N 16.503 -62.343 -45.898 4.750 2.711 0.975 C12 E9Y 6 E9Y C14 C7 C 0 1 Y N N 18.244 -66.349 -43.916 2.330 -1.203 -0.317 C14 E9Y 7 E9Y C16 C8 C 0 1 N N N 19.104 -68.470 -42.795 0.989 -3.299 -0.480 C16 E9Y 8 E9Y C1 C9 C 0 1 N N N 17.494 -66.772 -36.791 -3.186 -0.641 3.374 C1 E9Y 9 E9Y C2 C10 C 0 1 Y N N 16.824 -66.750 -38.125 -2.763 -0.294 1.970 C2 E9Y 10 E9Y C3 C11 C 0 1 Y N N 14.913 -66.663 -39.311 -3.175 0.879 0.038 C3 E9Y 11 E9Y C4 C12 C 0 1 Y N N 15.625 -66.706 -40.522 -2.007 0.316 -0.518 C4 E9Y 12 E9Y C5 C13 C 0 1 Y N N 14.645 -66.678 -41.557 -1.963 0.896 -1.857 C5 E9Y 13 E9Y C6 C14 C 0 1 N N N 14.811 -66.737 -43.037 -0.929 0.653 -2.926 C6 E9Y 14 E9Y C7 C15 C 0 1 Y N N 17.015 -66.777 -40.426 -1.244 -0.564 0.255 C7 E9Y 15 E9Y C8 C16 C 0 1 Y N N 17.669 -65.974 -42.699 1.152 -0.517 -0.069 C8 E9Y 16 E9Y C9 C17 C 0 1 Y N N 16.926 -64.790 -42.627 1.192 0.799 0.380 C9 E9Y 17 E9Y N1 N1 N 0 1 Y N N 15.492 -66.678 -38.148 -3.508 0.545 1.277 N1 E9Y 18 E9Y N2 N2 N 0 1 Y N N 13.454 -66.620 -41.027 -3.015 1.660 -1.935 N2 E9Y 19 E9Y N3 N3 N 0 1 N N N 17.882 -66.792 -41.566 -0.093 -1.137 -0.250 N3 E9Y 20 E9Y N4 N4 N 0 1 Y N N 17.593 -66.792 -39.220 -1.661 -0.838 1.490 N4 E9Y 21 E9Y O1 O1 O 0 1 Y N N 13.598 -66.607 -39.599 -3.677 1.669 -0.922 O1 E9Y 22 E9Y O2 O2 O 0 1 N N N 17.151 -63.598 -46.073 4.783 1.358 0.516 O2 E9Y 23 E9Y H1 H1 H 0 1 N N N 16.157 -63.100 -43.678 2.436 2.449 0.923 H1 E9Y 24 E9Y H2 H2 H 0 1 N N N 18.506 -65.814 -45.976 4.466 -1.100 -0.316 H2 E9Y 25 E9Y H3 H3 H 0 1 N N N 18.675 -68.197 -44.861 2.476 -2.638 -1.885 H3 E9Y 26 E9Y H4 H4 H 0 1 N N N 20.108 -67.297 -44.259 3.130 -3.178 -0.323 H4 E9Y 27 E9Y H5 H5 H 0 1 N N N 19.082 -68.288 -40.678 -0.028 -2.219 -2.052 H5 E9Y 28 E9Y H6 H6 H 0 1 N N N 19.985 -66.997 -41.542 -1.110 -2.897 -0.806 H6 E9Y 29 E9Y H7 H7 H 0 1 N N N 16.443 -61.823 -46.865 4.215 3.328 0.252 H7 E9Y 30 E9Y H8 H8 H 0 1 N N N 15.488 -62.506 -45.506 4.240 2.755 1.938 H8 E9Y 31 E9Y H9 H9 H 0 1 N N N 17.077 -61.730 -45.187 5.769 3.082 1.086 H9 E9Y 32 E9Y H10 H10 H 0 1 N N N 18.222 -69.127 -42.796 0.939 -4.270 -0.972 H10 E9Y 33 E9Y H11 H11 H 0 1 N N N 20.018 -69.082 -42.806 0.900 -3.430 0.599 H11 E9Y 34 E9Y H12 H12 H 0 1 N N N 18.584 -66.823 -36.928 -3.839 -1.513 3.352 H12 E9Y 35 E9Y H13 H13 H 0 1 N N N 17.236 -65.858 -36.236 -2.304 -0.863 3.975 H13 E9Y 36 E9Y H14 H14 H 0 1 N N N 17.155 -67.652 -36.225 -3.720 0.203 3.812 H14 E9Y 37 E9Y H15 H15 H 0 1 N N N 13.822 -66.722 -43.518 -0.171 1.436 -2.883 H15 E9Y 38 E9Y H16 H16 H 0 1 N N N 15.396 -65.869 -43.375 -0.459 -0.317 -2.764 H16 E9Y 39 E9Y H17 H17 H 0 1 N N N 15.338 -67.663 -43.310 -1.408 0.665 -3.905 H17 E9Y 40 E9Y H18 H18 H 0 1 N N N 16.492 -64.488 -41.685 0.273 1.329 0.578 H18 E9Y 41 # 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 E9Y O2 C12 SING N N 1 E9Y O2 C11 SING N N 2 E9Y C13 C11 DOUB Y N 3 E9Y C13 C14 SING Y N 4 E9Y C11 C10 SING Y N 5 E9Y C15 C14 SING N N 6 E9Y C15 C16 SING N N 7 E9Y C14 C8 DOUB Y N 8 E9Y C10 C9 DOUB Y N 9 E9Y C6 C5 SING N N 10 E9Y C16 C17 SING N N 11 E9Y C8 C9 SING Y N 12 E9Y C8 N3 SING N N 13 E9Y N3 C17 SING N N 14 E9Y N3 C7 SING N N 15 E9Y C5 N2 DOUB Y N 16 E9Y C5 C4 SING Y N 17 E9Y N2 O1 SING Y N 18 E9Y C4 C7 DOUB Y N 19 E9Y C4 C3 SING Y N 20 E9Y C7 N4 SING Y N 21 E9Y O1 C3 SING Y N 22 E9Y C3 N1 DOUB Y N 23 E9Y N4 C2 DOUB Y N 24 E9Y N1 C2 SING Y N 25 E9Y C2 C1 SING N N 26 E9Y C10 H1 SING N N 27 E9Y C13 H2 SING N N 28 E9Y C15 H3 SING N N 29 E9Y C15 H4 SING N N 30 E9Y C17 H5 SING N N 31 E9Y C17 H6 SING N N 32 E9Y C12 H7 SING N N 33 E9Y C12 H8 SING N N 34 E9Y C12 H9 SING N N 35 E9Y C16 H10 SING N N 36 E9Y C16 H11 SING N N 37 E9Y C1 H12 SING N N 38 E9Y C1 H13 SING N N 39 E9Y C1 H14 SING N N 40 E9Y C6 H15 SING N N 41 E9Y C6 H16 SING N N 42 E9Y C6 H17 SING N N 43 E9Y C9 H18 SING N N 44 # 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 E9Y SMILES ACDLabs 12.01 "c1cc4c(cc1OC)CCCN4c2c3c(nc(C)n2)onc3C" E9Y InChI InChI 1.03 "InChI=1S/C17H18N4O2/c1-10-15-16(18-11(2)19-17(15)23-20-10)21-8-4-5-12-9-13(22-3)6-7-14(12)21/h6-7,9H,4-5,8H2,1-3H3" E9Y InChIKey InChI 1.03 CCPOZSSQYAHSEH-UHFFFAOYSA-N E9Y SMILES_CANONICAL CACTVS 3.385 "COc1ccc2N(CCCc2c1)c3nc(C)nc4onc(C)c34" E9Y SMILES CACTVS 3.385 "COc1ccc2N(CCCc2c1)c3nc(C)nc4onc(C)c34" E9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(nc(nc2on1)C)N3CCCc4c3ccc(c4)OC" E9Y SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(nc(nc2on1)C)N3CCCc4c3ccc(c4)OC" # 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 E9Y "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline" E9Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E9Y "Create component" 2017-12-15 RCSB E9Y "Initial release" 2018-06-27 RCSB #