data_16L # _chem_comp.id 16L _chem_comp.name "N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-21 _chem_comp.pdbx_modified_date 2013-11-29 _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 293.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 16L _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 4HJU _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 16L CAB CAB C 0 1 N N N -0.648 2.545 -10.180 6.168 1.410 0.336 CAB 16L 1 16L CAQ CAQ C 0 1 Y N N -0.328 1.260 -9.566 4.905 0.604 0.168 CAQ 16L 2 16L CAL CAL C 0 1 Y N N -0.239 1.156 -8.173 3.680 1.236 0.176 CAL 16L 3 16L CAV CAV C 0 1 Y N N -0.058 0.088 -10.311 4.978 -0.772 -0.001 CAV 16L 4 16L OAE OAE O 0 1 N N N -0.126 0.144 -11.687 6.188 -1.390 -0.015 OAE 16L 5 16L CAR CAR C 0 1 Y N N 0.281 -1.146 -9.727 3.818 -1.520 -0.156 CAR 16L 6 16L CAC CAC C 0 1 N N N 0.525 -2.339 -10.519 3.904 -3.013 -0.339 CAC 16L 7 16L CAM CAM C 0 1 Y N N 0.333 -1.190 -8.330 2.588 -0.898 -0.143 CAM 16L 8 16L CAT CAT C 0 1 Y N N 0.082 -0.054 -7.537 2.510 0.488 0.020 CAT 16L 9 16L CAH CAH C 0 1 N N N 0.163 -0.138 -6.133 1.198 1.158 0.029 CAH 16L 10 16L CAG CAG C 0 1 N N N -0.666 0.798 -5.207 0.075 0.437 -0.121 CAG 16L 11 16L CAS CAS C 0 1 Y N N -0.585 0.718 -3.803 -1.238 1.108 -0.112 CAS 16L 12 16L CAN CAN C 0 1 Y N N -1.440 1.446 -2.958 -2.408 0.360 -0.262 CAN 16L 13 16L CAJ CAJ C 0 1 Y N N 0.390 -0.088 -3.223 -1.316 2.493 0.052 CAJ 16L 14 16L CAI CAI C 0 1 Y N N 0.520 -0.176 -1.847 -2.547 3.118 0.060 CAI 16L 15 16L CAK CAK C 0 1 Y N N -0.335 0.537 -1.017 -3.704 2.378 -0.094 CAK 16L 16 16L CAU CAU C 0 1 Y N N -1.323 1.335 -1.555 -3.638 0.998 -0.253 CAU 16L 17 16L NAO NAO N 0 1 N N N -2.076 1.987 -0.672 -4.812 0.255 -0.403 NAO 16L 18 16L CAP CAP C 0 1 N N N -3.383 2.118 -0.896 -4.886 -0.996 0.094 CAP 16L 19 16L OAD OAD O 0 1 N N N -3.951 1.679 -1.896 -3.968 -1.443 0.756 OAD 16L 20 16L CAF CAF C 0 1 N N N -4.131 2.916 0.182 -6.076 -1.821 -0.163 CAF 16L 21 16L CAA CAA C 0 1 N N N -5.632 3.124 0.074 -6.149 -3.055 0.328 CAA 16L 22 16L H1 H1 H 0 1 N N N -1.738 2.633 -10.301 6.416 1.480 1.395 H1 16L 23 16L H2 H2 H 0 1 N N N -0.284 3.359 -9.536 6.984 0.921 -0.197 H2 16L 24 16L H3 H3 H 0 1 N N N -0.163 2.611 -11.165 6.017 2.410 -0.069 H3 16L 25 16L H4 H4 H 0 1 N N N -0.423 2.033 -7.569 3.625 2.307 0.303 H4 16L 26 16L H5 H5 H 0 1 N N N -0.362 1.024 -11.957 6.585 -1.459 -0.894 H5 16L 27 16L H6 H6 H 0 1 N N N 1.595 -2.404 -10.765 3.871 -3.501 0.636 H6 16L 28 16L H7 H7 H 0 1 N N N 0.227 -3.228 -9.944 3.064 -3.355 -0.945 H7 16L 29 16L H8 H8 H 0 1 N N N -0.062 -2.289 -11.448 4.839 -3.265 -0.839 H8 16L 30 16L H9 H9 H 0 1 N N N 0.573 -2.124 -7.845 1.686 -1.481 -0.263 H9 16L 31 16L H10 H10 H 0 1 N N N 0.818 -0.872 -5.687 1.139 2.229 0.156 H10 16L 32 16L H11 H11 H 0 1 N N N -1.322 1.530 -5.654 0.133 -0.633 -0.248 H11 16L 33 16L H12 H12 H 0 1 N N N -2.191 2.094 -3.384 -2.354 -0.711 -0.386 H12 16L 34 16L H13 H13 H 0 1 N N N 1.056 -0.654 -3.857 -0.415 3.075 0.174 H13 16L 35 16L H14 H14 H 0 1 N N N 1.289 -0.801 -1.418 -2.606 4.189 0.188 H14 16L 36 16L H15 H15 H 0 1 N N N -0.226 0.466 0.055 -4.664 2.873 -0.087 H15 16L 37 16L H16 H16 H 0 1 N N N -1.664 2.375 0.153 -5.574 0.639 -0.864 H16 16L 38 16L H17 H17 H 0 1 N N N -3.589 3.330 1.019 -6.891 -1.424 -0.750 H17 16L 39 16L H19 H19 H 0 1 N N N -6.155 3.686 0.834 -7.023 -3.660 0.139 H19 16L 40 16L H20 H20 H 0 1 N N N -6.176 2.710 -0.762 -5.334 -3.451 0.915 H20 16L 41 # 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 16L OAE CAV SING N N 1 16L CAC CAR SING N N 2 16L CAV CAR DOUB Y N 3 16L CAV CAQ SING Y N 4 16L CAB CAQ SING N N 5 16L CAR CAM SING Y N 6 16L CAQ CAL DOUB Y N 7 16L CAM CAT DOUB Y N 8 16L CAL CAT SING Y N 9 16L CAT CAH SING N N 10 16L CAH CAG DOUB N E 11 16L CAG CAS SING N N 12 16L CAS CAJ DOUB Y N 13 16L CAS CAN SING Y N 14 16L CAJ CAI SING Y N 15 16L CAN CAU DOUB Y N 16 16L OAD CAP DOUB N N 17 16L CAI CAK DOUB Y N 18 16L CAU CAK SING Y N 19 16L CAU NAO SING N N 20 16L CAP NAO SING N N 21 16L CAP CAF SING N N 22 16L CAA CAF DOUB N N 23 16L CAB H1 SING N N 24 16L CAB H2 SING N N 25 16L CAB H3 SING N N 26 16L CAL H4 SING N N 27 16L OAE H5 SING N N 28 16L CAC H6 SING N N 29 16L CAC H7 SING N N 30 16L CAC H8 SING N N 31 16L CAM H9 SING N N 32 16L CAH H10 SING N N 33 16L CAG H11 SING N N 34 16L CAN H12 SING N N 35 16L CAJ H13 SING N N 36 16L CAI H14 SING N N 37 16L CAK H15 SING N N 38 16L NAO H16 SING N N 39 16L CAF H17 SING N N 40 16L CAA H19 SING N N 41 16L CAA H20 SING N N 42 # 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 16L SMILES ACDLabs 12.01 "O=C(\C=C)Nc1cccc(c1)\C=C\c2cc(c(O)c(c2)C)C" 16L InChI InChI 1.03 "InChI=1S/C19H19NO2/c1-4-18(21)20-17-7-5-6-15(12-17)8-9-16-10-13(2)19(22)14(3)11-16/h4-12,22H,1H2,2-3H3,(H,20,21)/b9-8+" 16L InChIKey InChI 1.03 DRLFABBDFNCSSQ-CMDGGOBGSA-N 16L SMILES_CANONICAL CACTVS 3.370 "Cc1cc(\C=C\c2cccc(NC(=O)C=C)c2)cc(C)c1O" 16L SMILES CACTVS 3.370 "Cc1cc(C=Cc2cccc(NC(=O)C=C)c2)cc(C)c1O" 16L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1O)C)/C=C/c2cccc(c2)NC(=O)C=C" 16L SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1O)C)C=Cc2cccc(c2)NC(=O)C=C" # 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 16L "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide" 16L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-[(E)-2-(3,5-dimethyl-4-oxidanyl-phenyl)ethenyl]phenyl]prop-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 16L "Create component" 2012-10-21 RCSB 16L "Initial release" 2013-12-04 RCSB #