data_OX3 # _chem_comp.id OX3 _chem_comp.name "4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-22 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 247.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OX3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 OX3 C1 C1 C 0 1 Y N N -71.273 50.105 33.434 -0.945 6.406 3.366 C1 OX3 1 OX3 O1 O1 O 0 1 N N N -71.287 51.431 33.798 -0.605 7.460 4.158 O1 OX3 2 OX3 C2 C2 C 0 1 Y N N -71.791 49.095 34.332 -2.236 6.311 2.848 C2 OX3 3 OX3 C3 C3 C 0 1 Y N N -71.769 47.722 33.939 -2.585 5.231 2.037 C3 OX3 4 OX3 C4 C4 C 0 1 Y N N -71.237 47.352 32.661 -1.637 4.260 1.755 C4 OX3 5 OX3 C5 C5 C 0 1 Y N N -70.731 48.347 31.779 -0.350 4.341 2.263 C5 OX3 6 OX3 C6 C6 C 0 1 Y N N -70.747 49.722 32.162 -0.002 5.421 3.074 C6 OX3 7 OX3 C7 C7 C 0 1 N N N -71.203 45.945 32.264 -2.005 3.120 0.899 C7 OX3 8 OX3 N8 N8 N 0 1 N N N -70.038 45.307 32.232 -1.166 2.183 0.599 N8 OX3 9 OX3 O9 O9 O 0 1 N N N -69.833 44.057 31.533 -1.810 1.250 -0.223 O9 OX3 10 OX3 C10 C10 C 0 1 N N N -70.398 43.935 30.269 -0.922 0.262 -0.538 C10 OX3 11 OX3 O10 O10 O 0 1 N N N -71.574 44.159 30.118 0.244 0.179 -0.175 O10 OX3 12 OX3 C11 C11 C 0 1 N N N -69.567 43.552 29.090 -1.596 -0.748 -1.419 C11 OX3 13 OX3 C12 C12 C 0 1 N N N -70.226 42.355 28.363 -2.277 -1.816 -0.562 C12 OX3 14 OX3 C13 C13 C 0 1 N N N -69.373 41.980 27.127 -2.897 -2.917 -1.419 C13 OX3 15 OX3 C14 C14 C 0 1 N N N -67.945 41.576 27.556 -1.875 -3.531 -2.372 C14 OX3 16 OX3 C15 C15 C 0 1 N N N -67.277 42.759 28.283 -1.200 -2.467 -3.232 C15 OX3 17 OX3 C16 C16 C 0 1 N N N -68.128 43.149 29.543 -0.576 -1.366 -2.379 C16 OX3 18 OX3 HO1 HO1 H 0 1 N N N -71.290 51.500 34.746 -1.242 7.555 4.883 HO1 OX3 19 OX3 H2 H2 H 0 1 N N N -72.192 49.378 35.294 -2.975 7.076 3.072 H2 OX3 20 OX3 H3 H3 H 0 1 N N N -72.153 46.963 34.605 -3.594 5.168 1.638 H3 OX3 21 OX3 H5 H5 H 0 1 N N N -70.333 48.061 30.816 0.392 3.579 2.041 H5 OX3 22 OX3 H6 H6 H 0 1 N N N -70.361 50.474 31.489 1.006 5.489 3.474 H6 OX3 23 OX3 H7 H7 H 0 1 N N N -72.115 45.430 32.000 -3.042 3.096 0.515 H7 OX3 24 OX3 H11 H11 H 0 1 N N N -69.499 44.414 28.411 -2.356 -0.207 -1.997 H11 OX3 25 OX3 H121 1H12 H 0 0 N N N -71.240 42.633 28.040 -3.053 -1.357 0.063 H121 OX3 26 OX3 H122 2H12 H 0 0 N N N -70.286 41.495 29.046 -1.550 -2.261 0.130 H122 OX3 27 OX3 H131 1H13 H 0 0 N N N -69.315 42.847 26.453 -3.732 -2.502 -1.998 H131 OX3 28 OX3 H132 2H13 H 0 0 N N N -69.845 41.129 26.614 -3.314 -3.697 -0.773 H132 OX3 29 OX3 H141 1H14 H 0 0 N N N -67.996 40.710 28.233 -1.115 -4.069 -1.794 H141 OX3 30 OX3 H142 2H14 H 0 0 N N N -67.355 41.310 26.667 -2.368 -4.268 -3.016 H142 OX3 31 OX3 H151 1H15 H 0 0 N N N -66.264 42.469 28.600 -0.428 -2.932 -3.856 H151 OX3 32 OX3 H152 2H15 H 0 0 N N N -67.216 43.620 27.601 -1.938 -2.026 -3.913 H152 OX3 33 OX3 H161 1H16 H 0 0 N N N -68.185 42.290 30.228 0.268 -1.779 -1.812 H161 OX3 34 OX3 H162 2H16 H 0 0 N N N -67.654 43.996 30.060 -0.157 -0.589 -3.031 H162 OX3 35 # 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 OX3 C1 C6 SING Y N 1 OX3 C1 O1 SING N N 2 OX3 C1 C2 DOUB Y N 3 OX3 O1 HO1 SING N N 4 OX3 C2 C3 SING Y N 5 OX3 C2 H2 SING N N 6 OX3 C3 C4 DOUB Y N 7 OX3 C3 H3 SING N N 8 OX3 C4 C5 SING Y N 9 OX3 C4 C7 SING N N 10 OX3 C5 C6 DOUB Y N 11 OX3 C5 H5 SING N N 12 OX3 C6 H6 SING N N 13 OX3 C7 N8 DOUB N N 14 OX3 C7 H7 SING N N 15 OX3 N8 O9 SING N N 16 OX3 O9 C10 SING N N 17 OX3 C10 C11 SING N N 18 OX3 C10 O10 DOUB N N 19 OX3 C11 C12 SING N N 20 OX3 C11 C16 SING N N 21 OX3 C11 H11 SING N N 22 OX3 C12 C13 SING N N 23 OX3 C12 H121 SING N N 24 OX3 C12 H122 SING N N 25 OX3 C13 C14 SING N N 26 OX3 C13 H131 SING N N 27 OX3 C13 H132 SING N N 28 OX3 C14 C15 SING N N 29 OX3 C14 H141 SING N N 30 OX3 C14 H142 SING N N 31 OX3 C15 C16 SING N N 32 OX3 C15 H151 SING N N 33 OX3 C15 H152 SING N N 34 OX3 C16 H161 SING N N 35 OX3 C16 H162 SING N N 36 # 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 OX3 SMILES ACDLabs 10.04 "O=C(O\N=C\c1ccc(O)cc1)C2CCCCC2" OX3 SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(cc1)\C=N\OC(=O)C2CCCCC2" OX3 SMILES CACTVS 3.341 "Oc1ccc(cc1)C=NOC(=O)C2CCCCC2" OX3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C=NOC(=O)C2CCCCC2)O" OX3 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C=NOC(=O)C2CCCCC2)O" OX3 InChI InChI 1.03 "InChI=1S/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2/b15-10+" OX3 InChIKey InChI 1.03 YWZBYSBZDQWXGQ-XNTDXEJSSA-N # 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 OX3 "SYSTEMATIC NAME" ACDLabs 10.04 "4-hydroxybenzaldehyde O-(cyclohexylcarbonyl)oxime" OX3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4-hydroxyphenyl)methylideneamino] cyclohexanecarboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OX3 "Create component" 2007-02-22 RCSB OX3 "Modify descriptor" 2011-06-04 RCSB #