data_A4Z # _chem_comp.id A4Z _chem_comp.name "2-(4-butoxyphenyl)-N-hydroxyacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 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 2015-06-02 _chem_comp.pdbx_modified_date 2016-08-05 _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 223.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A4Z _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 5BPP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 A4Z C1 C1 C 0 1 N N N 34.796 91.681 0.448 3.035 0.641 -0.973 C1 A4Z 1 A4Z C2 C2 C 0 1 Y N N 33.664 90.775 0.023 1.579 0.676 -0.590 C2 A4Z 2 A4Z C3 C3 C 0 1 Y N N 32.353 91.098 0.356 1.122 1.630 0.301 C3 A4Z 3 A4Z C4 C4 C 0 1 Y N N 31.312 90.265 -0.035 -0.213 1.665 0.654 C4 A4Z 4 A4Z C5 C5 C 0 1 Y N N 31.580 89.109 -0.759 -1.096 0.742 0.114 C5 A4Z 5 A4Z C6 C6 C 0 1 Y N N 32.891 88.786 -1.092 -0.636 -0.215 -0.780 C6 A4Z 6 A4Z C7 C7 C 0 1 Y N N 33.932 89.620 -0.701 0.699 -0.242 -1.134 C7 A4Z 7 A4Z C8 C8 C 0 1 N N N 35.167 91.385 1.881 3.784 -0.255 -0.020 C8 A4Z 8 A4Z O9 O1 O 0 1 N N N 36.325 91.150 2.185 3.193 -0.809 0.882 O9 A4Z 9 A4Z N10 N1 N 0 1 N N N 34.174 91.398 2.766 5.111 -0.439 -0.170 N10 A4Z 10 A4Z O11 O2 O 0 1 N N N 33.270 90.340 2.813 5.814 -1.280 0.726 O11 A4Z 11 A4Z O12 O3 O 0 1 N N N 30.554 88.288 -1.144 -2.410 0.773 0.460 O12 A4Z 12 A4Z C13 C9 C 0 1 N N N 29.350 88.848 -1.666 -3.261 -0.208 -0.135 C13 A4Z 13 A4Z C14 C10 C 0 1 N N N 28.171 87.957 -1.291 -4.693 -0.016 0.371 C14 A4Z 14 A4Z C15 C11 C 0 1 N N N 28.047 87.824 0.222 -5.604 -1.066 -0.266 C15 A4Z 15 A4Z C16 C12 C 0 1 N N N 26.704 87.242 0.606 -7.035 -0.874 0.240 C16 A4Z 16 A4Z H1 H1 H 0 1 N N N 35.668 91.507 -0.200 3.135 0.255 -1.988 H1 A4Z 17 A4Z H2 H2 H 0 1 N N N 34.478 92.730 0.361 3.448 1.648 -0.926 H2 A4Z 18 A4Z H3 H3 H 0 1 N N N 32.144 91.996 0.918 1.810 2.349 0.721 H3 A4Z 19 A4Z H4 H4 H 0 1 N N N 30.294 90.516 0.224 -0.569 2.410 1.350 H4 A4Z 20 A4Z H5 H5 H 0 1 N N N 33.100 87.888 -1.654 -1.322 -0.935 -1.201 H5 A4Z 21 A4Z H6 H6 H 0 1 N N N 34.950 89.370 -0.960 1.058 -0.986 -1.830 H6 A4Z 22 A4Z H7 H7 H 0 1 N N N 34.077 92.167 3.397 5.584 0.005 -0.891 H7 A4Z 23 A4Z H8 H8 H 0 1 N N N 32.628 90.502 3.494 6.760 -1.351 0.539 H8 A4Z 24 A4Z H9 H9 H 0 1 N N N 29.423 88.918 -2.761 -3.241 -0.097 -1.219 H9 A4Z 25 A4Z H10 H10 H 0 1 N N N 29.199 89.852 -1.244 -2.911 -1.204 0.135 H10 A4Z 26 A4Z H11 H11 H 0 1 N N N 27.246 88.398 -1.690 -4.713 -0.126 1.455 H11 A4Z 27 A4Z H12 H12 H 0 1 N N N 28.321 86.959 -1.729 -5.043 0.981 0.101 H12 A4Z 28 A4Z H13 H13 H 0 1 N N N 28.845 87.163 0.592 -5.584 -0.955 -1.350 H13 A4Z 29 A4Z H14 H14 H 0 1 N N N 28.153 88.818 0.681 -5.254 -2.063 0.004 H14 A4Z 30 A4Z H15 H15 H 0 1 N N N 26.640 87.157 1.701 -7.685 -1.622 -0.214 H15 A4Z 31 A4Z H16 H16 H 0 1 N N N 25.902 87.901 0.242 -7.055 -0.985 1.324 H16 A4Z 32 A4Z H17 H17 H 0 1 N N N 26.594 86.245 0.154 -7.385 0.123 -0.030 H17 A4Z 33 # 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 A4Z C13 C14 SING N N 1 A4Z C13 O12 SING N N 2 A4Z C14 C15 SING N N 3 A4Z O12 C5 SING N N 4 A4Z C6 C5 DOUB Y N 5 A4Z C6 C7 SING Y N 6 A4Z C5 C4 SING Y N 7 A4Z C7 C2 DOUB Y N 8 A4Z C4 C3 DOUB Y N 9 A4Z C2 C3 SING Y N 10 A4Z C2 C1 SING N N 11 A4Z C15 C16 SING N N 12 A4Z C1 C8 SING N N 13 A4Z C8 O9 DOUB N N 14 A4Z C8 N10 SING N N 15 A4Z N10 O11 SING N N 16 A4Z C1 H1 SING N N 17 A4Z C1 H2 SING N N 18 A4Z C3 H3 SING N N 19 A4Z C4 H4 SING N N 20 A4Z C6 H5 SING N N 21 A4Z C7 H6 SING N N 22 A4Z N10 H7 SING N N 23 A4Z O11 H8 SING N N 24 A4Z C13 H9 SING N N 25 A4Z C13 H10 SING N N 26 A4Z C14 H11 SING N N 27 A4Z C14 H12 SING N N 28 A4Z C15 H13 SING N N 29 A4Z C15 H14 SING N N 30 A4Z C16 H15 SING N N 31 A4Z C16 H16 SING N N 32 A4Z C16 H17 SING N N 33 # 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 A4Z SMILES ACDLabs 12.01 "C(C(=O)NO)c1ccc(cc1)OCCCC" A4Z InChI InChI 1.03 "InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)" A4Z InChIKey InChI 1.03 MXJWRABVEGLYDG-UHFFFAOYSA-N A4Z SMILES_CANONICAL CACTVS 3.385 "CCCCOc1ccc(CC(=O)NO)cc1" A4Z SMILES CACTVS 3.385 "CCCCOc1ccc(CC(=O)NO)cc1" A4Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCOc1ccc(cc1)CC(=O)NO" A4Z SMILES "OpenEye OEToolkits" 1.9.2 "CCCCOc1ccc(cc1)CC(=O)NO" # 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 A4Z "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-butoxyphenyl)-N-hydroxyacetamide" A4Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-butoxyphenyl)-N-oxidanyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A4Z "Create component" 2015-06-02 PDBJ A4Z "Initial release" 2016-08-10 RCSB #