data_N6D # _chem_comp.id N6D _chem_comp.name "N-[3-(methoxymethyl)phenyl]-N'-(5-methyl-1,2-oxazol-3-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-03 _chem_comp.pdbx_modified_date 2019-12-13 _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 261.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N6D _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 5QQI _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 N6D N1 N1 N 0 1 N N N -5.219 12.498 30.822 2.097 1.161 0.692 N1 N6D 1 N6D C4 C1 C 0 1 Y N N -2.619 9.336 34.671 -2.307 -2.173 0.669 C4 N6D 2 N6D C5 C2 C 0 1 Y N N -3.214 10.006 33.635 -1.196 -1.365 0.817 C5 N6D 3 N6D C6 C3 C 0 1 Y N N -4.482 10.606 33.821 -1.329 0.015 0.747 C6 N6D 4 N6D C7 C4 C 0 1 N N N -4.420 11.739 31.703 0.997 0.419 0.454 C7 N6D 5 N6D C8 C5 C 0 1 Y N N -4.664 12.881 29.698 3.341 0.733 0.229 C8 N6D 6 N6D C10 C6 C 0 1 Y N N -3.135 13.263 28.230 4.952 -0.406 -0.709 C10 N6D 7 N6D N N2 N 0 1 N N N -5.054 11.390 32.868 -0.206 0.836 0.896 N N6D 8 N6D C C7 C 0 1 N N N -6.804 10.192 38.702 -6.524 1.097 -1.599 C N6D 9 N6D O O1 O 0 1 N N N -6.306 10.358 37.412 -5.260 0.523 -1.263 O N6D 10 N6D C1 C8 C 0 1 N N N -5.160 9.614 37.328 -5.043 0.377 0.142 C1 N6D 11 N6D C11 C9 C 0 1 N N N -1.924 13.359 27.471 5.786 -1.425 -1.442 C11 N6D 12 N6D C12 C10 C 0 1 Y N N -5.171 10.504 35.030 -2.579 0.579 0.528 C12 N6D 13 N6D C2 C11 C 0 1 Y N N -4.540 9.824 36.048 -3.686 -0.234 0.380 C2 N6D 14 N6D C3 C12 C 0 1 Y N N -3.267 9.251 35.897 -3.550 -1.609 0.450 C3 N6D 15 N6D C9 C13 C 0 1 Y N N -3.327 12.582 29.319 3.616 -0.452 -0.504 C9 N6D 16 N6D N2 N3 N 0 1 Y N N -5.254 13.678 28.860 4.486 1.344 0.378 N2 N6D 17 N6D O1 O2 O 0 1 N N N -3.211 11.473 31.403 1.090 -0.626 -0.161 O1 N6D 18 N6D O2 O3 O 0 1 Y N N -4.298 13.954 27.899 5.389 0.724 -0.135 O2 N6D 19 N6D H1 H1 H 0 1 N N N -6.165 12.733 31.045 2.023 1.995 1.183 H1 N6D 20 N6D H2 H2 H 0 1 N N N -1.651 8.876 34.536 -2.204 -3.247 0.718 H2 N6D 21 N6D H3 H3 H 0 1 N N N -2.717 10.076 32.679 -0.226 -1.807 0.988 H3 N6D 22 N6D H4 H4 H 0 1 N N N -5.982 11.728 33.024 -0.293 1.705 1.318 H4 N6D 23 N6D H5 H5 H 0 1 N N N -7.730 10.775 38.816 -6.602 2.090 -1.157 H5 N6D 24 N6D H6 H6 H 0 1 N N N -7.017 9.127 38.878 -6.612 1.174 -2.683 H6 N6D 25 N6D H7 H7 H 0 1 N N N -6.058 10.542 39.431 -7.324 0.464 -1.214 H7 N6D 26 N6D H8 H8 H 0 1 N N N -5.406 8.548 37.445 -5.089 1.356 0.621 H8 N6D 27 N6D H9 H9 H 0 1 N N N -4.466 9.919 38.125 -5.812 -0.270 0.563 H9 N6D 28 N6D H10 H10 H 0 1 N N N -2.075 14.043 26.623 5.834 -1.161 -2.499 H10 N6D 29 N6D H11 H11 H 0 1 N N N -1.118 13.744 28.113 6.793 -1.439 -1.025 H11 N6D 30 N6D H12 H12 H 0 1 N N N -1.648 12.363 27.093 5.334 -2.411 -1.334 H12 N6D 31 N6D H13 H13 H 0 1 N N N -6.152 10.937 35.161 -2.686 1.652 0.473 H13 N6D 32 N6D H14 H14 H 0 1 N N N -2.795 8.748 36.728 -4.416 -2.242 0.330 H14 N6D 33 N6D H15 H15 H 0 1 N N N -2.627 11.933 29.824 2.920 -1.214 -0.823 H15 N6D 34 # # 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 N6D C11 C10 SING N N 1 N6D O2 C10 SING Y N 2 N6D O2 N2 SING Y N 3 N6D C10 C9 DOUB Y N 4 N6D N2 C8 DOUB Y N 5 N6D C9 C8 SING Y N 6 N6D C8 N1 SING N N 7 N6D N1 C7 SING N N 8 N6D O1 C7 DOUB N N 9 N6D C7 N SING N N 10 N6D N C6 SING N N 11 N6D C5 C6 DOUB Y N 12 N6D C5 C4 SING Y N 13 N6D C6 C12 SING Y N 14 N6D C4 C3 DOUB Y N 15 N6D C12 C2 DOUB Y N 16 N6D C3 C2 SING Y N 17 N6D C2 C1 SING N N 18 N6D C1 O SING N N 19 N6D O C SING N N 20 N6D N1 H1 SING N N 21 N6D C4 H2 SING N N 22 N6D C5 H3 SING N N 23 N6D N H4 SING N N 24 N6D C H5 SING N N 25 N6D C H6 SING N N 26 N6D C H7 SING N N 27 N6D C1 H8 SING N N 28 N6D C1 H9 SING N N 29 N6D C11 H10 SING N N 30 N6D C11 H11 SING N N 31 N6D C11 H12 SING N N 32 N6D C12 H13 SING N N 33 N6D C3 H14 SING N N 34 N6D C9 H15 SING N N 35 # # 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 N6D SMILES ACDLabs 12.01 "N(C(Nc1cccc(COC)c1)=O)c2cc(C)on2" N6D InChI InChI 1.03 "InChI=1S/C13H15N3O3/c1-9-6-12(16-19-9)15-13(17)14-11-5-3-4-10(7-11)8-18-2/h3-7H,8H2,1-2H3,(H2,14,15,16,17)" N6D InChIKey InChI 1.03 YVOJGWYXMJROLU-UHFFFAOYSA-N N6D SMILES_CANONICAL CACTVS 3.385 "COCc1cccc(NC(=O)Nc2cc(C)on2)c1" N6D SMILES CACTVS 3.385 "COCc1cccc(NC(=O)Nc2cc(C)on2)c1" N6D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)NC(=O)Nc2cccc(c2)COC" N6D SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)NC(=O)Nc2cccc(c2)COC" # # 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 N6D "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(methoxymethyl)phenyl]-N'-(5-methyl-1,2-oxazol-3-yl)urea" N6D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[3-(methoxymethyl)phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N6D "Create component" 2019-05-03 RCSB N6D "Initial release" 2019-12-18 RCSB ##