data_C93 # _chem_comp.id C93 _chem_comp.name "3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(4-hydroxypiperidine-1-yl) phthalic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 265.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C93 _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 3WXC _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 C93 O12 O12 O 0 1 N N N 34.924 16.466 -18.792 -3.497 -1.494 -0.053 O12 C93 1 C93 C10 C10 C 0 1 N N N 35.471 16.370 -17.676 -3.598 -0.283 -0.035 C10 C93 2 C93 O11 O11 O 0 1 N N N 34.835 16.667 -16.644 -4.817 0.291 -0.034 O11 C93 3 C93 C1 C1 C 0 1 Y N N 36.916 15.927 -17.588 -2.384 0.559 -0.010 C1 C93 4 C93 C6 C6 C 0 1 Y N N 37.751 16.141 -18.690 -2.495 1.945 0.016 C6 C93 5 C93 C5 C5 C 0 1 Y N N 39.096 15.746 -18.635 -1.358 2.735 0.040 C5 C93 6 C93 C4 C4 C 0 1 Y N N 39.611 15.143 -17.479 -0.104 2.159 0.040 C4 C93 7 C93 C3 C3 C 0 1 Y N N 38.778 14.926 -16.375 0.034 0.774 0.014 C3 C93 8 C93 C2 C2 C 0 1 Y N N 37.443 15.328 -16.435 -1.107 -0.038 -0.005 C2 C93 9 C93 C7 C7 C 0 1 N N N 36.579 15.060 -15.239 -0.974 -1.506 -0.027 C7 C93 10 C93 O9 O9 O 0 1 N N N 35.925 13.988 -15.268 -0.908 -2.095 -1.088 O9 C93 11 C93 O8 O8 O 0 1 N N N 36.519 15.879 -14.277 -0.925 -2.195 1.130 O8 C93 12 C93 N13 N13 N 0 1 N N N 39.236 14.305 -15.179 1.297 0.200 0.012 N13 C93 13 C93 C18 C18 C 0 1 N N N 40.483 14.904 -14.662 2.051 0.583 1.212 C18 C93 14 C93 C17 C17 C 0 1 N N N 40.693 14.393 -13.244 3.377 -0.180 1.249 C17 C93 15 C93 C16 C16 C 0 1 N N N 40.885 12.879 -13.257 4.185 0.149 -0.010 C16 C93 16 C93 O19 O19 O 0 1 N N N 40.907 12.444 -11.894 5.399 -0.604 -0.009 O19 C93 17 C93 C15 C15 C 0 1 N N N 39.744 12.173 -13.997 3.358 -0.215 -1.246 C15 C93 18 C93 C14 C14 C 0 1 N N N 39.393 12.835 -15.334 2.033 0.549 -1.211 C14 C93 19 C93 H1 H1 H 0 1 N N N 33.958 16.944 -16.881 -5.581 -0.301 -0.047 H1 C93 20 C93 H2 H2 H 0 1 N N N 37.361 16.609 -19.581 -3.471 2.407 0.017 H2 C93 21 C93 H3 H3 H 0 1 N N N 39.738 15.907 -19.488 -1.454 3.810 0.060 H3 C93 22 C93 H4 H4 H 0 1 N N N 40.649 14.846 -17.440 0.775 2.786 0.059 H4 C93 23 C93 H5 H5 H 0 1 N N N 35.920 15.550 -13.617 -0.837 -3.156 1.065 H5 C93 24 C93 H6 H6 H 0 1 N N N 41.331 14.607 -15.296 2.249 1.655 1.190 H6 C93 25 C93 H7 H7 H 0 1 N N N 40.396 16.001 -14.655 1.468 0.340 2.100 H7 C93 26 C93 H8 H8 H 0 1 N N N 41.586 14.870 -12.814 3.943 0.116 2.132 H8 C93 27 C93 H9 H9 H 0 1 N N N 39.813 14.643 -12.633 3.180 -1.251 1.286 H9 C93 28 C93 H10 H10 H 0 1 N N N 41.837 12.640 -13.753 4.417 1.214 -0.026 H10 C93 29 C93 H11 H11 H 0 1 N N N 41.614 12.881 -11.433 5.961 -0.445 -0.779 H11 C93 30 C93 H12 H12 H 0 1 N N N 38.851 12.185 -13.355 3.910 0.057 -2.146 H12 C93 31 C93 H13 H13 H 0 1 N N N 40.043 11.132 -14.190 3.161 -1.287 -1.250 H13 C93 32 C93 H14 H14 H 0 1 N N N 38.450 12.411 -15.708 1.435 0.282 -2.082 H14 C93 33 C93 H15 H15 H 0 1 N N N 40.198 12.634 -16.057 2.231 1.621 -1.221 H15 C93 34 # # 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 C93 O12 C10 DOUB N N 1 C93 C6 C5 DOUB Y N 2 C93 C6 C1 SING Y N 3 C93 C5 C4 SING Y N 4 C93 C10 C1 SING N N 5 C93 C10 O11 SING N N 6 C93 C1 C2 DOUB Y N 7 C93 C4 C3 DOUB Y N 8 C93 C2 C3 SING Y N 9 C93 C2 C7 SING N N 10 C93 C3 N13 SING N N 11 C93 C14 N13 SING N N 12 C93 C14 C15 SING N N 13 C93 O9 C7 DOUB N N 14 C93 C7 O8 SING N N 15 C93 N13 C18 SING N N 16 C93 C18 C17 SING N N 17 C93 C15 C16 SING N N 18 C93 C16 C17 SING N N 19 C93 C16 O19 SING N N 20 C93 O11 H1 SING N N 21 C93 C6 H2 SING N N 22 C93 C5 H3 SING N N 23 C93 C4 H4 SING N N 24 C93 O8 H5 SING N N 25 C93 C18 H6 SING N N 26 C93 C18 H7 SING N N 27 C93 C17 H8 SING N N 28 C93 C17 H9 SING N N 29 C93 C16 H10 SING N N 30 C93 O19 H11 SING N N 31 C93 C15 H12 SING N N 32 C93 C15 H13 SING N N 33 C93 C14 H14 SING N N 34 C93 C14 H15 SING N N 35 # # 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 C93 SMILES ACDLabs 12.01 "O=C(O)c1c(c(ccc1)N2CCC(O)CC2)C(=O)O" C93 InChI InChI 1.03 "InChI=1S/C13H15NO5/c15-8-4-6-14(7-5-8)10-3-1-2-9(12(16)17)11(10)13(18)19/h1-3,8,15H,4-7H2,(H,16,17)(H,18,19)" C93 InChIKey InChI 1.03 WHCKCCDPUOWOSW-UHFFFAOYSA-N C93 SMILES_CANONICAL CACTVS 3.385 "OC1CCN(CC1)c2cccc(C(O)=O)c2C(O)=O" C93 SMILES CACTVS 3.385 "OC1CCN(CC1)c2cccc(C(O)=O)c2C(O)=O" C93 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)N2CCC(CC2)O)C(=O)O)C(=O)O" C93 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)N2CCC(CC2)O)C(=O)O)C(=O)O" # # 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 C93 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid" C93 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(4-oxidanylpiperidin-1-yl)phthalic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C93 "Create component" 2014-08-19 PDBJ C93 "Initial release" 2014-10-15 RCSB C93 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C93 _pdbx_chem_comp_synonyms.name "3-(4-hydroxypiperidine-1-yl) phthalic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##