data_JWD # _chem_comp.id JWD _chem_comp.name "5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-05 _chem_comp.pdbx_modified_date 2019-01-18 _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 319.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JWD _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 6MO8 _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 JWD C01 C1 C 0 1 Y N N 78.081 11.318 -10.443 -0.320 0.599 -0.080 C01 JWD 1 JWD C02 C2 C 0 1 Y N N 76.204 9.858 -9.955 -1.237 -1.617 0.250 C02 JWD 2 JWD C03 C3 C 0 1 Y N N 75.328 10.704 -10.635 0.060 -2.151 0.296 C03 JWD 3 JWD C04 C4 C 0 1 Y N N 75.835 11.878 -11.231 1.173 -1.285 0.163 C04 JWD 4 JWD C05 C5 C 0 1 Y N N 77.219 12.180 -11.135 0.967 0.101 -0.032 C05 JWD 5 JWD C06 C6 C 0 1 Y N N 77.574 10.165 -9.858 -1.419 -0.259 0.064 C06 JWD 6 JWD C07 C7 C 0 1 Y N N 78.462 9.270 -9.153 -2.794 0.298 0.016 C07 JWD 7 JWD C08 C8 C 0 1 Y N N 79.565 8.676 -9.722 -3.383 1.169 0.889 C08 JWD 8 JWD O09 O1 O 0 1 Y N N 80.174 7.884 -8.800 -4.624 1.377 0.430 O09 JWD 9 JWD N10 N1 N 0 1 Y N N 79.473 7.953 -7.607 -4.840 0.752 -0.582 N10 JWD 10 JWD C11 C9 C 0 1 Y N N 78.444 8.787 -7.828 -3.809 0.053 -0.951 C11 JWD 11 JWD C12 C10 C 0 1 N N N 77.473 9.084 -6.753 -3.708 -0.840 -2.161 C12 JWD 12 JWD C13 C11 C 0 1 N N N 80.184 8.727 -11.054 -2.760 1.776 2.120 C13 JWD 13 JWD N14 N2 N 0 1 Y N N 74.027 10.364 -10.694 0.255 -3.463 0.476 N14 JWD 14 JWD C15 C12 C 0 1 Y N N 73.178 11.181 -11.362 1.463 -3.972 0.522 C15 JWD 15 JWD C16 C13 C 0 1 Y N N 73.561 12.349 -11.983 2.597 -3.177 0.386 C16 JWD 16 JWD C17 C14 C 0 1 Y N N 74.902 12.698 -11.915 2.468 -1.826 0.217 C17 JWD 17 JWD C18 C15 C 0 1 Y N N 77.779 13.382 -11.725 2.125 1.013 -0.186 C18 JWD 18 JWD C19 C16 C 0 1 Y N N 78.596 13.423 -12.834 2.761 1.385 -1.338 C19 JWD 19 JWD O20 O2 O 0 1 Y N N 78.926 14.719 -13.095 3.740 2.223 -0.971 O20 JWD 20 JWD N21 N3 N 0 1 Y N N 78.331 15.552 -12.156 3.764 2.391 0.226 N21 JWD 21 JWD C22 C17 C 0 1 Y N N 77.641 14.744 -11.340 2.834 1.714 0.831 C22 JWD 22 JWD C23 C18 C 0 1 N N N 76.874 15.302 -10.198 2.558 1.682 2.312 C23 JWD 23 JWD C24 C19 C 0 1 N N N 79.153 12.406 -13.748 2.429 0.941 -2.739 C24 JWD 24 JWD H1 H1 H 0 1 N N N 79.133 11.549 -10.365 -0.481 1.657 -0.224 H1 JWD 25 JWD H2 H2 H 0 1 N N N 75.826 8.956 -9.497 -2.093 -2.267 0.359 H2 JWD 26 JWD H3 H3 H 0 1 N N N 77.753 8.533 -5.843 -4.024 -1.848 -1.896 H3 JWD 27 JWD H4 H4 H 0 1 N N N 77.477 10.164 -6.543 -4.351 -0.453 -2.952 H4 JWD 28 JWD H5 H5 H 0 1 N N N 76.466 8.776 -7.073 -2.676 -0.863 -2.511 H5 JWD 29 JWD H6 H6 H 0 1 N N N 81.075 8.083 -11.070 -2.270 2.713 1.855 H6 JWD 30 JWD H7 H7 H 0 1 N N N 79.464 8.374 -11.807 -3.535 1.968 2.862 H7 JWD 31 JWD H8 H8 H 0 1 N N N 80.476 9.762 -11.283 -2.025 1.085 2.533 H8 JWD 32 JWD H9 H9 H 0 1 N N N 72.137 10.899 -11.411 1.580 -5.036 0.669 H9 JWD 33 JWD H10 H10 H 0 1 N N N 72.845 12.969 -12.503 3.579 -3.624 0.432 H10 JWD 34 JWD H11 H11 H 0 1 N N N 75.240 13.607 -12.390 3.337 -1.195 0.110 H11 JWD 35 JWD H12 H12 H 0 1 N N N 76.988 16.396 -10.178 3.133 0.877 2.772 H12 JWD 36 JWD H13 H13 H 0 1 N N N 75.810 15.047 -10.311 2.847 2.634 2.757 H13 JWD 37 JWD H14 H14 H 0 1 N N N 77.255 14.877 -9.258 1.495 1.510 2.480 H14 JWD 38 JWD H15 H15 H 0 1 N N N 79.766 12.899 -14.516 1.705 1.629 -3.176 H15 JWD 39 JWD H16 H16 H 0 1 N N N 79.777 11.702 -13.177 3.336 0.936 -3.343 H16 JWD 40 JWD H17 H17 H 0 1 N N N 78.331 11.858 -14.232 2.005 -0.063 -2.711 H17 JWD 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 JWD C24 C19 SING N N 1 JWD O20 C19 SING Y N 2 JWD O20 N21 SING Y N 3 JWD C19 C18 DOUB Y N 4 JWD N21 C22 DOUB Y N 5 JWD C16 C17 DOUB Y N 6 JWD C16 C15 SING Y N 7 JWD C17 C04 SING Y N 8 JWD C18 C22 SING Y N 9 JWD C18 C05 SING N N 10 JWD C15 N14 DOUB Y N 11 JWD C22 C23 SING N N 12 JWD C04 C05 DOUB Y N 13 JWD C04 C03 SING Y N 14 JWD C05 C01 SING Y N 15 JWD C13 C08 SING N N 16 JWD N14 C03 SING Y N 17 JWD C03 C02 DOUB Y N 18 JWD C01 C06 DOUB Y N 19 JWD C02 C06 SING Y N 20 JWD C06 C07 SING N N 21 JWD C08 C07 DOUB Y N 22 JWD C08 O09 SING Y N 23 JWD C07 C11 SING Y N 24 JWD O09 N10 SING Y N 25 JWD C11 N10 DOUB Y N 26 JWD C11 C12 SING N N 27 JWD C01 H1 SING N N 28 JWD C02 H2 SING N N 29 JWD C12 H3 SING N N 30 JWD C12 H4 SING N N 31 JWD C12 H5 SING N N 32 JWD C13 H6 SING N N 33 JWD C13 H7 SING N N 34 JWD C13 H8 SING N N 35 JWD C15 H9 SING N N 36 JWD C16 H10 SING N N 37 JWD C17 H11 SING N N 38 JWD C23 H12 SING N N 39 JWD C23 H13 SING N N 40 JWD C23 H14 SING N N 41 JWD C24 H15 SING N N 42 JWD C24 H16 SING N N 43 JWD C24 H17 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 JWD SMILES ACDLabs 12.01 "c1c(cc3c(c1c2c(noc2C)C)cccn3)c4c(noc4C)C" JWD InChI InChI 1.03 "InChI=1S/C19H17N3O2/c1-10-18(12(3)23-21-10)14-8-16(19-11(2)22-24-13(19)4)15-6-5-7-20-17(15)9-14/h5-9H,1-4H3" JWD InChIKey InChI 1.03 FMFYPUWWJKSKRP-UHFFFAOYSA-N JWD SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1c2cc3ncccc3c(c2)c4c(C)onc4C" JWD SMILES CACTVS 3.385 "Cc1onc(C)c1c2cc3ncccc3c(c2)c4c(C)onc4C" JWD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc(c3cccnc3c2)c4c(noc4C)C" JWD SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc(c3cccnc3c2)c4c(noc4C)C" # 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 JWD "SYSTEMATIC NAME" ACDLabs 12.01 "5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline" JWD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JWD "Create component" 2018-10-05 RCSB JWD "Initial release" 2019-01-23 RCSB #