data_8BV # _chem_comp.id 8BV _chem_comp.name "2-[(propan-2-yl)oxy]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-18 _chem_comp.pdbx_modified_date 2017-05-19 _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 179.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8BV _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 5UIQ _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 8BV C4 C1 C 0 1 Y N N 29.294 10.616 -7.886 -0.668 2.651 0.156 C4 8BV 1 8BV C5 C2 C 0 1 Y N N 29.594 8.314 -7.373 -2.262 0.866 0.028 C5 8BV 2 8BV C6 C3 C 0 1 Y N N 30.062 10.465 -9.021 0.373 1.743 0.134 C6 8BV 3 8BV C7 C4 C 0 1 Y N N 30.358 8.144 -8.515 -1.219 -0.063 0.009 C7 8BV 4 8BV C8 C5 C 0 1 Y N N 30.606 9.232 -9.347 0.108 0.384 0.060 C8 8BV 5 8BV C10 C6 C 0 1 N N N 30.851 6.761 -8.736 -1.513 -1.506 -0.074 C10 8BV 6 8BV C1 C7 C 0 1 N N N 33.192 10.105 -11.607 3.358 -1.085 0.773 C1 8BV 7 8BV C2 C8 C 0 1 N N N 30.876 10.640 -12.276 2.994 0.486 -1.135 C2 8BV 8 8BV C3 C9 C 0 1 Y N N 29.063 9.544 -7.053 -1.981 2.213 0.106 C3 8BV 9 8BV C9 C10 C 0 1 N N N 31.781 10.307 -11.102 2.449 0.011 0.214 C9 8BV 10 8BV N11 N1 N 0 1 N N N 31.851 6.570 -9.662 -2.790 -1.932 -0.133 N11 8BV 11 8BV O12 O1 O 0 1 N N N 30.345 5.848 -8.097 -0.603 -2.312 -0.090 O12 8BV 12 8BV O13 O2 O 0 1 N N N 31.381 9.069 -10.491 1.130 -0.508 0.038 O13 8BV 13 8BV H1 H1 H 0 1 N N N 28.871 11.581 -7.649 -0.456 3.708 0.218 H1 8BV 14 8BV H2 H2 H 0 1 N N N 29.412 7.470 -6.724 -3.287 0.529 -0.011 H2 8BV 15 8BV H3 H3 H 0 1 N N N 30.242 11.315 -9.662 1.394 2.093 0.173 H3 8BV 16 8BV H4 H4 H 0 1 N N N 33.853 9.863 -10.762 4.365 -0.689 0.907 H4 8BV 17 8BV H5 H5 H 0 1 N N N 33.207 9.278 -12.332 2.970 -1.424 1.734 H5 8BV 18 8BV H6 H6 H 0 1 N N N 33.542 11.027 -12.095 3.387 -1.924 0.077 H6 8BV 19 8BV H7 H7 H 0 1 N N N 29.847 10.788 -11.916 3.023 -0.352 -1.831 H7 8BV 20 8BV H8 H8 H 0 1 N N N 31.231 11.561 -12.762 2.347 1.267 -1.533 H8 8BV 21 8BV H9 H9 H 0 1 N N N 30.895 9.812 -13.000 4.001 0.882 -1.000 H9 8BV 22 8BV H10 H10 H 0 1 N N N 28.471 9.666 -6.158 -2.788 2.930 0.128 H10 8BV 23 8BV H11 H11 H 0 1 N N N 31.760 11.130 -10.372 2.420 0.849 0.910 H11 8BV 24 8BV H12 H12 H 0 1 N N N 32.199 5.649 -9.840 -3.517 -1.289 -0.120 H12 8BV 25 8BV H13 H13 H 0 1 N N N 32.230 7.352 -10.157 -2.984 -2.881 -0.187 H13 8BV 26 # 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 8BV C2 C9 SING N N 1 8BV C1 C9 SING N N 2 8BV C9 O13 SING N N 3 8BV O13 C8 SING N N 4 8BV N11 C10 SING N N 5 8BV C8 C6 DOUB Y N 6 8BV C8 C7 SING Y N 7 8BV C6 C4 SING Y N 8 8BV C10 C7 SING N N 9 8BV C10 O12 DOUB N N 10 8BV C7 C5 DOUB Y N 11 8BV C4 C3 DOUB Y N 12 8BV C5 C3 SING Y N 13 8BV C4 H1 SING N N 14 8BV C5 H2 SING N N 15 8BV C6 H3 SING N N 16 8BV C1 H4 SING N N 17 8BV C1 H5 SING N N 18 8BV C1 H6 SING N N 19 8BV C2 H7 SING N N 20 8BV C2 H8 SING N N 21 8BV C2 H9 SING N N 22 8BV C3 H10 SING N N 23 8BV C9 H11 SING N N 24 8BV N11 H12 SING N N 25 8BV N11 H13 SING N N 26 # 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 8BV SMILES ACDLabs 12.01 "c1ccc(c(c1)OC(C)C)C(=O)N" 8BV InChI InChI 1.03 "InChI=1S/C10H13NO2/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H2,11,12)" 8BV InChIKey InChI 1.03 BTHLVVULQLRTBK-UHFFFAOYSA-N 8BV SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1ccccc1C(N)=O" 8BV SMILES CACTVS 3.385 "CC(C)Oc1ccccc1C(N)=O" 8BV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Oc1ccccc1C(=O)N" 8BV SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Oc1ccccc1C(=O)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 8BV "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(propan-2-yl)oxy]benzamide" 8BV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2-propan-2-yloxybenzamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8BV "Create component" 2017-01-18 RCSB 8BV "Initial release" 2017-05-24 RCSB #