data_ONQ # _chem_comp.id ONQ _chem_comp.name "~{N}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-23 _chem_comp.pdbx_modified_date 2020-05-01 _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 208.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ONQ _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 6YDV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 ONQ N1 N1 N 0 1 N N N -2.325 94.214 129.581 5.508 0.289 0.001 N1 ONQ 1 ONQ C4 C1 C 0 1 Y N N -2.683 97.306 124.133 -0.585 -0.445 -0.000 C4 ONQ 2 ONQ C5 C2 C 0 1 Y N N -1.759 98.124 123.452 -1.666 -1.329 -0.001 C5 ONQ 3 ONQ C6 C3 C 0 1 Y N N -1.812 98.262 122.051 -2.953 -0.840 -0.001 C6 ONQ 4 ONQ C7 C4 C 0 1 N N N -2.541 97.255 125.603 0.797 -0.965 -0.000 C7 ONQ 5 ONQ C8 C5 C 0 1 N N N -2.285 95.890 127.685 3.210 -0.627 0.000 C8 ONQ 6 ONQ O2 O1 O 0 1 N N N -2.476 98.273 126.276 0.995 -2.165 -0.001 O2 ONQ 7 ONQ N N2 N 0 1 N N N -2.441 96.010 126.209 1.839 -0.110 0.001 N ONQ 8 ONQ C9 C6 C 0 1 N N N -2.481 94.437 128.214 4.181 0.526 0.001 C9 ONQ 9 ONQ O1 O2 O 0 1 N N N -2.752 93.508 127.466 3.768 1.666 0.002 O1 ONQ 10 ONQ C3 C7 C 0 1 Y N N -3.667 96.620 123.424 -0.814 0.933 -0.005 C3 ONQ 11 ONQ C2 C8 C 0 1 Y N N -3.740 96.739 122.017 -2.104 1.415 -0.004 C2 ONQ 12 ONQ C1 C9 C 0 1 Y N N -2.800 97.565 121.317 -3.177 0.532 0.001 C1 ONQ 13 ONQ O O3 O 0 1 N N N -2.847 97.624 119.920 -4.447 1.010 0.000 O ONQ 14 ONQ C C10 C 0 1 N N N -3.733 96.925 119.077 -5.503 0.047 0.005 C ONQ 15 ONQ H11 H1 H 0 1 N N N -2.435 93.292 129.953 5.838 -0.623 0.001 H11 ONQ 16 ONQ H10 H2 H 0 1 N N N -2.103 94.976 130.190 6.133 1.031 -0.002 H10 ONQ 17 ONQ H5 H3 H 0 1 N N N -1.001 98.652 124.011 -1.493 -2.395 -0.002 H5 ONQ 18 ONQ H6 H4 H 0 1 N N N -1.102 98.896 121.540 -3.790 -1.523 -0.002 H6 ONQ 19 ONQ H8 H5 H 0 1 N N N -1.274 96.226 127.957 3.369 -1.236 0.890 H8 ONQ 20 ONQ H9 H6 H 0 1 N N N -3.030 96.540 128.168 3.369 -1.235 -0.890 H9 ONQ 21 ONQ H7 H7 H 0 1 N N N -2.474 95.183 125.647 1.681 0.847 0.001 H7 ONQ 22 ONQ H4 H8 H 0 1 N N N -4.375 95.997 123.950 0.020 1.620 -0.008 H4 ONQ 23 ONQ H3 H9 H 0 1 N N N -4.504 96.207 121.469 -2.282 2.480 -0.008 H3 ONQ 24 ONQ H1 H10 H 0 1 N N N -3.521 97.181 118.028 -5.427 -0.581 -0.882 H1 ONQ 25 ONQ H2 H11 H 0 1 N N N -3.602 95.843 119.224 -5.424 -0.574 0.898 H2 ONQ 26 ONQ H H12 H 0 1 N N N -4.768 97.205 119.321 -6.464 0.562 0.005 H ONQ 27 # # 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 ONQ C O SING N N 1 ONQ O C1 SING N N 2 ONQ C1 C2 DOUB Y N 3 ONQ C1 C6 SING Y N 4 ONQ C2 C3 SING Y N 5 ONQ C6 C5 DOUB Y N 6 ONQ C3 C4 DOUB Y N 7 ONQ C5 C4 SING Y N 8 ONQ C4 C7 SING N N 9 ONQ C7 N SING N N 10 ONQ C7 O2 DOUB N N 11 ONQ N C8 SING N N 12 ONQ O1 C9 DOUB N N 13 ONQ C8 C9 SING N N 14 ONQ C9 N1 SING N N 15 ONQ N1 H11 SING N N 16 ONQ N1 H10 SING N N 17 ONQ C5 H5 SING N N 18 ONQ C6 H6 SING N N 19 ONQ C8 H8 SING N N 20 ONQ C8 H9 SING N N 21 ONQ N H7 SING N N 22 ONQ C3 H4 SING N N 23 ONQ C2 H3 SING N N 24 ONQ C H1 SING N N 25 ONQ C H2 SING N N 26 ONQ C H SING N N 27 # # 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 ONQ InChI InChI 1.03 "InChI=1S/C10H12N2O3/c1-15-8-4-2-7(3-5-8)10(14)12-6-9(11)13/h2-5H,6H2,1H3,(H2,11,13)(H,12,14)" ONQ InChIKey InChI 1.03 ZKADLOGPYJUFCB-UHFFFAOYSA-N ONQ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)C(=O)NCC(N)=O" ONQ SMILES CACTVS 3.385 "COc1ccc(cc1)C(=O)NCC(N)=O" ONQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C(=O)NCC(=O)N" ONQ SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C(=O)NCC(=O)N" # _pdbx_chem_comp_identifier.comp_id ONQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ONQ "Create component" 2020-03-23 PDBE ONQ "Initial release" 2020-05-06 RCSB ##