data_W81 # _chem_comp.id W81 _chem_comp.name "(5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-24 _chem_comp.pdbx_modified_date 2017-03-24 _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 183.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W81 _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 5IWE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 W81 C10 C10 C 0 1 N N N 14.085 20.348 9.783 3.139 0.529 0.219 C10 W81 1 W81 O01 O01 O 0 1 N N N 16.239 22.093 16.384 -2.919 1.140 -1.077 O01 W81 2 W81 C02 C02 C 0 1 N N N 16.539 22.225 15.174 -2.211 0.908 -0.104 C02 W81 3 W81 O03 O03 O -1 1 N N N 17.688 22.619 14.781 -2.386 1.520 0.942 O03 W81 4 W81 C04 C04 C 0 1 N N N 15.417 21.871 14.224 -1.191 -0.068 -0.190 C04 W81 5 W81 C05 C05 C 0 1 N N N 14.088 21.516 14.895 -0.996 -0.747 -1.347 C05 W81 6 W81 C06 C06 C 0 1 N N N 12.854 21.344 13.981 0.064 -1.751 -1.424 C06 W81 7 W81 C07 C07 C 0 1 N N N 13.089 21.239 12.473 1.059 -1.735 -0.535 C07 W81 8 W81 C08 C08 C 0 1 N N R 14.498 21.073 11.963 1.099 -0.687 0.545 C08 W81 9 W81 O09 O09 O 0 1 N N N 14.535 21.401 10.591 1.722 0.494 0.036 O09 W81 10 W81 C11 C11 C 0 1 N N N 13.830 20.884 8.374 3.696 1.831 -0.360 C11 W81 11 W81 C12 C12 C 0 1 N N R 15.535 21.983 12.716 -0.315 -0.350 1.003 C12 W81 12 W81 N13 N13 N 1 1 N N N 16.876 21.598 12.262 -0.864 -1.487 1.753 N13 W81 13 W81 H08 H08 H 0 1 N N N 14.802 20.026 12.107 1.673 -1.062 1.392 H08 W81 14 W81 H12 H12 H 0 1 N N N 15.341 23.026 12.427 -0.288 0.528 1.648 H12 W81 15 W81 H05 H05 H 0 1 N N N 14.016 21.391 15.965 -1.620 -0.547 -2.206 H05 W81 16 W81 H06 H06 H 0 1 N N N 11.857 21.299 14.394 0.042 -2.504 -2.198 H06 W81 17 W81 H07 H07 H 0 1 N N N 12.258 21.283 11.784 1.841 -2.479 -0.590 H07 W81 18 W81 H10 H10 H 0 1 N N N 14.849 19.558 9.745 3.369 0.477 1.283 H10 W81 19 W81 H10A H10A H 0 0 N N N 13.152 19.937 10.197 3.592 -0.320 -0.293 H10A W81 20 W81 H11 H11 H 0 1 N N N 13.476 20.067 7.729 3.465 1.883 -1.424 H11 W81 21 W81 H11A H11A H 0 0 N N N 13.067 21.675 8.415 3.243 2.680 0.152 H11A W81 22 W81 H11B H11B H 0 0 N N N 14.764 21.296 7.964 4.777 1.858 -0.221 H11B W81 23 W81 HN13 HN13 H 0 0 N N N 16.928 21.680 11.267 -0.894 -2.301 1.157 HN13 W81 24 W81 HN1A HN1A H 0 0 N N N 17.555 22.200 12.682 -0.279 -1.677 2.552 HN1A W81 25 W81 HN1B HN1B H 0 0 N N N 17.059 20.652 12.528 -1.798 -1.265 2.065 HN1B W81 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 W81 C10 O09 SING N N 1 W81 C10 C11 SING N N 2 W81 C10 H10 SING N N 3 W81 C10 H10A SING N N 4 W81 O01 C02 DOUB N N 5 W81 C02 O03 SING N N 6 W81 C02 C04 SING N N 7 W81 C04 C05 DOUB N N 8 W81 C04 C12 SING N N 9 W81 C05 C06 SING N N 10 W81 C05 H05 SING N N 11 W81 C06 C07 DOUB N N 12 W81 C06 H06 SING N N 13 W81 C07 C08 SING N N 14 W81 C07 H07 SING N N 15 W81 C08 O09 SING N N 16 W81 C08 C12 SING N N 17 W81 C08 H08 SING N N 18 W81 C11 H11 SING N N 19 W81 C11 H11A SING N N 20 W81 C11 H11B SING N N 21 W81 C12 N13 SING N N 22 W81 C12 H12 SING N N 23 W81 N13 HN13 SING N N 24 W81 N13 HN1A SING N N 25 W81 N13 HN1B 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 W81 SMILES ACDLabs 12.01 "C(OC1C=CC=C(C(=O)[O-])C1[NH3+])C" W81 InChI InChI 1.03 "InChI=1S/C9H13NO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5,7-8H,2,10H2,1H3,(H,11,12)/t7-,8-/m1/s1" W81 InChIKey InChI 1.03 UOFNVIJXMFQHDJ-HTQZYQBOSA-N W81 SMILES_CANONICAL CACTVS 3.385 "CCO[C@@H]1C=CC=C([C@H]1[NH3+])C([O-])=O" W81 SMILES CACTVS 3.385 "CCO[CH]1C=CC=C([CH]1[NH3+])C([O-])=O" W81 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCO[C@@H]1C=CC=C([C@H]1[NH3+])C(=O)[O-]" W81 SMILES "OpenEye OEToolkits" 1.7.6 "CCOC1C=CC=C(C1[NH3+])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 W81 "SYSTEMATIC NAME" ACDLabs 12.01 "(5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate" W81 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5R,6R)-6-azaniumyl-5-ethoxy-cyclohexa-1,3-diene-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W81 "Create component" 2016-03-24 EBI W81 "Initial release" 2017-03-29 RCSB #