data_T7G # _chem_comp.id T7G _chem_comp.name "1-acetyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 262.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T7G _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 5RFL _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 T7G N1 N1 N 0 1 N N N 6.779 -4.066 21.110 -3.642 0.112 -0.280 N1 T7G 1 T7G C4 C1 C 0 1 Y N N 7.339 -1.424 28.066 3.306 -1.271 -0.162 C4 T7G 2 T7G C5 C2 C 0 1 Y N N 6.679 -1.347 26.855 2.842 0.034 -0.220 C5 T7G 3 T7G C6 C3 C 0 1 N N N 5.964 -3.091 25.204 0.537 -0.562 -0.191 C6 T7G 4 T7G C7 C4 C 0 1 N N N 6.553 -3.702 23.946 -0.878 -0.350 -0.666 C7 T7G 5 T7G C8 C5 C 0 1 N N N 5.567 -4.580 23.172 -1.776 -1.450 -0.097 C8 T7G 6 T7G C10 C6 C 0 1 N N N 7.725 -3.192 21.809 -2.802 1.242 -0.701 C10 T7G 7 T7G C13 C7 C 0 1 N N N 7.107 -2.828 19.030 -5.709 -0.832 0.694 C13 T7G 8 T7G N N2 N 0 1 N N N 6.869 -2.399 25.935 1.509 0.292 -0.569 N T7G 9 T7G C C8 C 0 1 Y N N 5.896 -0.231 26.541 3.704 1.090 0.070 C T7G 10 T7G O O1 O 0 1 N N N 5.287 -0.204 25.330 3.254 2.372 0.016 O T7G 11 T7G C1 C9 C 0 1 Y N N 5.762 0.790 27.484 5.020 0.829 0.415 C1 T7G 12 T7G C11 C10 C 0 1 N N N 7.072 -2.597 23.024 -1.377 1.016 -0.188 C11 T7G 13 T7G C12 C11 C 0 1 N N N 6.407 -3.898 19.825 -4.792 0.323 0.390 C12 T7G 14 T7G C2 C12 C 0 1 Y N N 6.412 0.693 28.703 5.475 -0.475 0.471 C2 T7G 15 T7G C3 C13 C 0 1 Y N N 7.195 -0.404 28.994 4.620 -1.523 0.182 C3 T7G 16 T7G C9 C14 C 0 1 N N N 6.236 -5.147 21.943 -3.207 -1.252 -0.609 C9 T7G 17 T7G O1 O2 O 0 1 N N N 4.786 -3.225 25.515 0.800 -1.500 0.531 O1 T7G 18 T7G O2 O3 O 0 1 N N N 5.546 -4.593 19.298 -5.088 1.444 0.748 O2 T7G 19 T7G H4 H1 H 0 1 N N N 7.965 -2.275 28.289 2.639 -2.092 -0.383 H4 T7G 20 T7G H6 H2 H 0 1 N N N 7.408 -4.329 24.238 -0.905 -0.386 -1.755 H6 T7G 21 T7G H7 H3 H 0 1 N N N 5.230 -5.405 23.817 -1.407 -2.424 -0.419 H7 T7G 22 T7G H8 H4 H 0 1 N N N 4.700 -3.974 22.868 -1.769 -1.400 0.992 H8 T7G 23 T7G H11 H5 H 0 1 N N N 8.603 -3.778 22.117 -2.793 1.305 -1.790 H11 T7G 24 T7G H12 H6 H 0 1 N N N 8.042 -2.384 21.133 -3.199 2.168 -0.283 H12 T7G 25 T7G H17 H7 H 0 1 N N N 6.715 -2.819 18.002 -5.330 -1.734 0.214 H17 T7G 26 T7G H15 H8 H 0 1 N N N 6.930 -1.849 19.498 -5.755 -0.986 1.772 H15 T7G 27 T7G H16 H9 H 0 1 N N N 8.187 -3.035 19.009 -6.708 -0.613 0.316 H16 T7G 28 T7G H5 H10 H 0 1 N N N 7.820 -2.677 25.802 1.286 1.084 -1.083 H5 T7G 29 T7G H H11 H 0 1 N N N 5.509 -0.991 24.846 2.893 2.698 0.851 H T7G 30 T7G H1 H12 H 0 1 N N N 5.153 1.654 27.263 5.690 1.645 0.641 H1 T7G 31 T7G H13 H13 H 0 1 N N N 7.808 -1.987 23.568 -1.374 1.044 0.901 H13 T7G 32 T7G H14 H14 H 0 1 N N N 6.230 -1.963 22.709 -0.723 1.798 -0.574 H14 T7G 33 T7G H2 H15 H 0 1 N N N 6.305 1.483 29.432 6.502 -0.676 0.740 H2 T7G 34 T7G H3 H16 H 0 1 N N N 7.698 -0.469 29.948 4.979 -2.540 0.231 H3 T7G 35 T7G H9 H17 H 0 1 N N N 7.055 -5.813 22.251 -3.870 -1.972 -0.131 H9 T7G 36 T7G H10 H18 H 0 1 N N N 5.499 -5.718 21.360 -3.230 -1.393 -1.690 H10 T7G 37 # # 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 T7G C O SING N N 1 T7G C C1 DOUB Y N 2 T7G C2 C1 SING Y N 3 T7G C3 C2 DOUB Y N 4 T7G C4 C3 SING Y N 5 T7G C5 C4 DOUB Y N 6 T7G C5 C SING Y N 7 T7G N C5 SING N N 8 T7G C6 N SING N N 9 T7G C6 O1 DOUB N N 10 T7G C7 C6 SING N N 11 T7G C8 C7 SING N N 12 T7G C9 C8 SING N N 13 T7G N1 C9 SING N N 14 T7G N1 C10 SING N N 15 T7G C10 C11 SING N N 16 T7G C11 C7 SING N N 17 T7G C12 N1 SING N N 18 T7G C12 O2 DOUB N N 19 T7G C13 C12 SING N N 20 T7G C4 H4 SING N N 21 T7G C7 H6 SING N N 22 T7G C8 H7 SING N N 23 T7G C8 H8 SING N N 24 T7G C10 H11 SING N N 25 T7G C10 H12 SING N N 26 T7G C13 H17 SING N N 27 T7G C13 H15 SING N N 28 T7G C13 H16 SING N N 29 T7G N H5 SING N N 30 T7G O H SING N N 31 T7G C1 H1 SING N N 32 T7G C11 H13 SING N N 33 T7G C11 H14 SING N N 34 T7G C2 H2 SING N N 35 T7G C3 H3 SING N N 36 T7G C9 H9 SING N N 37 T7G C9 H10 SING N N 38 # # 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 T7G SMILES ACDLabs 12.01 "N2(CCC(C(Nc1ccccc1O)=O)CC2)C(C)=O" T7G InChI InChI 1.03 "InChI=1S/C14H18N2O3/c1-10(17)16-8-6-11(7-9-16)14(19)15-12-4-2-3-5-13(12)18/h2-5,11,18H,6-9H2,1H3,(H,15,19)" T7G InChIKey InChI 1.03 YKBMCZDLJSTFOC-UHFFFAOYSA-N T7G SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCC(CC1)C(=O)Nc2ccccc2O" T7G SMILES CACTVS 3.385 "CC(=O)N1CCC(CC1)C(=O)Nc2ccccc2O" T7G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(CC1)C(=O)Nc2ccccc2O" T7G SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(CC1)C(=O)Nc2ccccc2O" # # 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 T7G "SYSTEMATIC NAME" ACDLabs 12.01 "1-acetyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide" T7G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-ethanoyl-~{N}-(2-hydroxyphenyl)piperidine-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T7G "Create component" 2020-03-16 RCSB T7G "Initial release" 2020-03-25 RCSB ##