data_31K # _chem_comp.id 31K _chem_comp.name "2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-19 _chem_comp.pdbx_modified_date 2014-09-05 _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 285.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 31K _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 4PL4 _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 31K C22 C1 C 0 1 Y N N 88.135 -11.783 70.088 -1.034 0.746 -0.048 C22 31K 1 31K C19 C2 C 0 1 N N N 89.345 -10.738 66.797 -4.496 1.811 -0.398 C19 31K 2 31K C18 C3 C 0 1 N N N 90.009 -9.385 67.116 -5.116 0.600 0.327 C18 31K 3 31K C10 C4 C 0 1 Y N N 87.098 -11.867 72.395 1.187 -0.386 -0.041 C10 31K 4 31K C13 C5 C 0 1 Y N N 88.561 -10.017 71.673 -0.953 -1.662 -0.139 C13 31K 5 31K C01 C6 C 0 1 N N N 85.269 -15.058 73.363 4.100 -2.802 -0.051 C01 31K 6 31K C03 C7 C 0 1 Y N N 85.818 -13.679 73.401 3.304 -1.523 -0.025 C03 31K 7 31K C04 C8 C 0 1 Y N N 85.518 -12.839 74.486 3.958 -0.302 0.037 C04 31K 8 31K O05 O1 O 0 1 N N N 84.755 -13.325 75.477 5.317 -0.261 0.075 O05 31K 9 31K C06 C9 C 0 1 Y N N 86.001 -11.540 74.528 3.226 0.882 0.060 C06 31K 10 31K O07 O2 O 0 1 N N N 85.730 -10.708 75.579 3.870 2.079 0.121 O07 31K 11 31K C08 C10 C 0 1 N N N 84.994 -9.496 75.417 3.056 3.253 0.141 C08 31K 12 31K C09 C11 C 0 1 Y N N 86.795 -11.078 73.488 1.844 0.842 0.021 C09 31K 13 31K C11 C12 C 0 1 Y N N 86.612 -13.176 72.332 1.925 -1.568 -0.064 C11 31K 14 31K C12 C13 C 0 1 Y N N 87.944 -11.233 71.355 -0.295 -0.435 -0.077 C12 31K 15 31K C14 C14 C 0 1 Y N N 89.372 -9.350 70.744 -2.330 -1.704 -0.173 C14 31K 16 31K C15 C15 C 0 1 Y N N 89.548 -9.920 69.494 -3.073 -0.526 -0.135 C15 31K 17 31K N16 N1 N 0 1 N N N 90.346 -9.300 68.538 -4.468 -0.616 -0.178 N16 31K 18 31K C17 C16 C 0 1 N N N 91.528 -8.560 68.954 -4.941 -1.804 0.544 C17 31K 19 31K O20 O3 O 0 1 N N N 89.181 -11.615 67.915 -3.111 1.872 -0.041 O20 31K 20 31K C21 C17 C 0 1 Y N N 88.950 -11.116 69.167 -2.418 0.700 -0.075 C21 31K 21 31K H1 H1 H 0 1 N N N 87.659 -12.715 69.820 -0.527 1.698 0.001 H1 31K 22 31K H2 H2 H 0 1 N N N 88.350 -10.537 66.373 -4.599 1.689 -1.476 H2 31K 23 31K H3 H3 H 0 1 N N N 89.965 -11.253 66.049 -4.995 2.727 -0.080 H3 31K 24 31K H4 H4 H 0 1 N N N 90.928 -9.284 66.520 -4.954 0.693 1.401 H4 31K 25 31K H5 H5 H 0 1 N N N 89.314 -8.572 66.860 -6.185 0.557 0.118 H5 31K 26 31K H6 H6 H 0 1 N N N 88.409 -9.585 72.651 -0.384 -2.579 -0.160 H6 31K 27 31K H7 H7 H 0 1 N N N 85.980 -15.749 73.839 4.264 -3.148 0.970 H7 31K 28 31K H8 H8 H 0 1 N N N 84.312 -15.086 73.904 3.550 -3.561 -0.608 H8 31K 29 31K H9 H9 H 0 1 N N N 85.108 -15.360 72.318 5.061 -2.623 -0.533 H9 31K 30 31K H10 H10 H 0 1 N N N 84.632 -12.656 76.140 5.733 -0.217 -0.797 H10 31K 31 31K H11 H11 H 0 1 N N N 84.898 -8.992 76.390 2.403 3.227 1.014 H11 31K 32 31K H12 H12 H 0 1 N N N 85.524 -8.837 74.714 3.693 4.136 0.190 H12 31K 33 31K H13 H13 H 0 1 N N N 83.993 -9.725 75.022 2.450 3.292 -0.764 H13 31K 34 31K H14 H14 H 0 1 N N N 87.187 -10.073 73.534 1.275 1.760 0.039 H14 31K 35 31K H15 H15 H 0 1 N N N 86.837 -13.800 71.480 1.417 -2.520 -0.112 H15 31K 36 31K H16 H16 H 0 1 N N N 89.848 -8.414 70.997 -2.837 -2.656 -0.222 H16 31K 37 31K H17 H17 H 0 1 N N N 91.622 -8.604 70.049 -6.031 -1.832 0.522 H17 31K 38 31K H18 H18 H 0 1 N N N 92.421 -9.005 68.491 -4.545 -2.701 0.067 H18 31K 39 31K H19 H19 H 0 1 N N N 91.435 -7.511 68.636 -4.600 -1.761 1.578 H19 31K 40 # 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 31K C19 C18 SING N N 1 31K C19 O20 SING N N 2 31K C18 N16 SING N N 3 31K O20 C21 SING N N 4 31K N16 C17 SING N N 5 31K N16 C15 SING N N 6 31K C21 C15 DOUB Y N 7 31K C21 C22 SING Y N 8 31K C15 C14 SING Y N 9 31K C22 C12 DOUB Y N 10 31K C14 C13 DOUB Y N 11 31K C12 C13 SING Y N 12 31K C12 C10 SING N N 13 31K C11 C10 DOUB Y N 14 31K C11 C03 SING Y N 15 31K C10 C09 SING Y N 16 31K C01 C03 SING N N 17 31K C03 C04 DOUB Y N 18 31K C09 C06 DOUB Y N 19 31K C04 C06 SING Y N 20 31K C04 O05 SING N N 21 31K C06 O07 SING N N 22 31K C08 O07 SING N N 23 31K C22 H1 SING N N 24 31K C19 H2 SING N N 25 31K C19 H3 SING N N 26 31K C18 H4 SING N N 27 31K C18 H5 SING N N 28 31K C13 H6 SING N N 29 31K C01 H7 SING N N 30 31K C01 H8 SING N N 31 31K C01 H9 SING N N 32 31K O05 H10 SING N N 33 31K C08 H11 SING N N 34 31K C08 H12 SING N N 35 31K C08 H13 SING N N 36 31K C09 H14 SING N N 37 31K C11 H15 SING N N 38 31K C14 H16 SING N N 39 31K C17 H17 SING N N 40 31K C17 H18 SING N N 41 31K C17 H19 SING N N 42 # 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 31K SMILES ACDLabs 12.01 "Oc3c(cc(c2ccc1c(OCCN1C)c2)cc3OC)C" 31K InChI InChI 1.03 "InChI=1S/C17H19NO3/c1-11-8-13(10-16(20-3)17(11)19)12-4-5-14-15(9-12)21-7-6-18(14)2/h4-5,8-10,19H,6-7H2,1-3H3" 31K InChIKey InChI 1.03 RZARGVUVKRIAGU-UHFFFAOYSA-N 31K SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(C)c1O)c2ccc3N(C)CCOc3c2" 31K SMILES CACTVS 3.385 "COc1cc(cc(C)c1O)c2ccc3N(C)CCOc3c2" 31K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc(c1O)OC)c2ccc3c(c2)OCCN3C" 31K SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc(c1O)OC)c2ccc3c(c2)OCCN3C" # 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 31K "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol" 31K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-methoxy-6-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 31K "Create component" 2014-05-19 RCSB 31K "Initial release" 2014-09-03 RCSB 31K "Modify descriptor" 2014-09-05 RCSB #