data_OQH # _chem_comp.id OQH _chem_comp.name "~{N}-ethyl-4-oxidanylidene-4-phenyl-butanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-30 _chem_comp.pdbx_modified_date 2020-04-03 _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 205.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OQH _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 6YGV _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 OQH C1 C1 C 0 1 N N N 93.240 6.488 -10.258 -5.012 0.597 0.000 C1 OQH 1 OQH C2 C2 C 0 1 N N N 94.303 8.207 -11.639 -2.606 0.217 0.001 C2 OQH 2 OQH C3 C3 C 0 1 N N N 95.459 8.537 -12.549 -1.412 -0.703 0.000 C3 OQH 3 OQH C4 C4 C 0 1 N N N 95.301 9.926 -13.192 -0.127 0.129 0.001 C4 OQH 4 OQH C5 C5 C 0 1 N N N 94.011 10.040 -13.968 1.066 -0.791 0.001 C5 OQH 5 OQH C6 C6 C 0 1 Y N N 93.436 11.392 -14.226 2.427 -0.230 0.001 C6 OQH 6 OQH C7 C7 C 0 1 Y N N 94.095 12.548 -13.819 3.538 -1.080 0.001 C7 OQH 7 OQH C9 C8 C 0 1 Y N N 92.360 13.905 -14.765 4.988 0.825 0.002 C9 OQH 8 OQH C8 C9 C 0 1 Y N N 93.556 13.796 -14.091 4.809 -0.547 0.001 C8 OQH 9 OQH C10 C10 C 0 1 Y N N 91.694 12.769 -15.166 3.894 1.673 -0.003 C10 OQH 10 OQH C11 C11 C 0 1 Y N N 92.224 11.518 -14.901 2.616 1.156 -0.004 C11 OQH 11 OQH N N1 N 0 1 N N N 94.277 6.968 -11.162 -3.852 -0.297 -0.000 N OQH 12 OQH C C12 C 0 1 N N N 93.729 6.467 -8.839 -6.297 -0.235 -0.001 C OQH 13 OQH O O1 O 0 1 N N N 93.442 9.045 -11.375 -2.445 1.419 0.001 O OQH 14 OQH O1 O2 O 0 1 N N N 93.443 9.037 -14.354 0.906 -1.993 -0.000 O1 OQH 15 OQH H1 H1 H 0 1 N N N 92.367 7.153 -10.327 -4.987 1.225 0.891 H1 OQH 16 OQH H2 H2 H 0 1 N N N 92.949 5.469 -10.553 -4.987 1.227 -0.889 H2 OQH 17 OQH H3 H3 H 0 1 N N N 95.513 7.780 -13.345 -1.438 -1.332 0.890 H3 OQH 18 OQH H4 H4 H 0 1 N N N 96.390 8.520 -11.963 -1.437 -1.331 -0.890 H4 OQH 19 OQH H5 H5 H 0 1 N N N 96.145 10.100 -13.876 -0.102 0.758 -0.889 H5 OQH 20 OQH H6 H6 H 0 1 N N N 95.308 10.689 -12.399 -0.102 0.757 0.891 H6 OQH 21 OQH H7 H7 H 0 1 N N N 95.032 12.473 -13.288 3.399 -2.151 0.001 H7 OQH 22 OQH H8 H8 H 0 1 N N N 91.946 14.879 -14.978 5.987 1.237 0.002 H8 OQH 23 OQH H9 H9 H 0 1 N N N 94.077 14.687 -13.773 5.668 -1.202 0.001 H9 OQH 24 OQH H10 H10 H 0 1 N N N 90.753 12.854 -15.690 4.042 2.743 -0.007 H10 OQH 25 OQH H11 H11 H 0 1 N N N 91.694 10.633 -15.220 1.764 1.818 -0.008 H11 OQH 26 OQH H12 H12 H 0 1 N N N 95.002 6.336 -11.436 -3.980 -1.258 -0.001 H12 OQH 27 OQH H13 H13 H 0 1 N N N 92.928 6.101 -8.180 -7.160 0.431 -0.000 H13 OQH 28 OQH H14 H14 H 0 1 N N N 94.600 5.800 -8.761 -6.322 -0.863 -0.891 H14 OQH 29 OQH H15 H15 H 0 1 N N N 94.018 7.484 -8.536 -6.323 -0.864 0.889 H15 OQH 30 # # 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 OQH C10 C11 DOUB Y N 1 OQH C10 C9 SING Y N 2 OQH C11 C6 SING Y N 3 OQH C9 C8 DOUB Y N 4 OQH O1 C5 DOUB N N 5 OQH C6 C5 SING N N 6 OQH C6 C7 DOUB Y N 7 OQH C8 C7 SING Y N 8 OQH C5 C4 SING N N 9 OQH C4 C3 SING N N 10 OQH C3 C2 SING N N 11 OQH C2 O DOUB N N 12 OQH C2 N SING N N 13 OQH N C1 SING N N 14 OQH C1 C SING N N 15 OQH C1 H1 SING N N 16 OQH C1 H2 SING N N 17 OQH C3 H3 SING N N 18 OQH C3 H4 SING N N 19 OQH C4 H5 SING N N 20 OQH C4 H6 SING N N 21 OQH C7 H7 SING N N 22 OQH C9 H8 SING N N 23 OQH C8 H9 SING N N 24 OQH C10 H10 SING N N 25 OQH C11 H11 SING N N 26 OQH N H12 SING N N 27 OQH C H13 SING N N 28 OQH C H14 SING N N 29 OQH C H15 SING N N 30 # # 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 OQH InChI InChI 1.03 "InChI=1S/C12H15NO2/c1-2-13-12(15)9-8-11(14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,15)" OQH InChIKey InChI 1.03 DSZHWKIWJYHWTO-UHFFFAOYSA-N OQH SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)CCC(=O)c1ccccc1" OQH SMILES CACTVS 3.385 "CCNC(=O)CCC(=O)c1ccccc1" OQH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNC(=O)CCC(=O)c1ccccc1" OQH SMILES "OpenEye OEToolkits" 2.0.7 "CCNC(=O)CCC(=O)c1ccccc1" # _pdbx_chem_comp_identifier.comp_id OQH _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}-ethyl-4-oxidanylidene-4-phenyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OQH "Create component" 2020-03-30 PDBE OQH "Initial release" 2020-04-08 RCSB ##