data_5WD # _chem_comp.id 5WD _chem_comp.name "3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-15 _chem_comp.pdbx_modified_date 2016-10-21 _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 310.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5WD _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 5FBI _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 5WD C1 C1 C 0 1 Y N N 3.414 10.040 1.794 0.632 0.442 0.044 C1 5WD 1 5WD C2 C2 C 0 1 Y N N 2.123 9.594 2.205 1.029 1.140 1.182 C2 5WD 2 5WD C3 C3 C 0 1 Y N N 1.798 8.212 2.285 2.355 1.190 1.547 C3 5WD 3 5WD C14 C4 C 0 1 N N N 5.182 11.790 1.960 -1.599 1.090 0.553 C14 5WD 4 5WD C15 C5 C 0 1 Y N N 5.510 13.224 1.528 -2.999 0.932 0.019 C15 5WD 5 5WD C16 C6 C 0 1 Y N N 5.915 13.486 0.206 -3.500 1.849 -0.887 C16 5WD 6 5WD C17 C7 C 0 1 Y N N 6.248 14.797 -0.175 -4.785 1.712 -1.382 C17 5WD 7 5WD C18 C8 C 0 1 Y N N 6.238 15.841 0.768 -5.575 0.657 -0.974 C18 5WD 8 5WD C19 C9 C 0 1 Y N N 5.884 15.581 2.104 -5.076 -0.272 -0.060 C19 5WD 9 5WD C20 C10 C 0 1 Y N N 5.543 14.264 2.479 -3.777 -0.131 0.431 C20 5WD 10 5WD C21 C11 C 0 1 N N N 5.880 16.704 3.120 -5.917 -1.404 0.381 C21 5WD 11 5WD C4 C12 C 0 1 Y N N 4.388 9.077 1.465 1.565 -0.211 -0.734 C4 5WD 12 5WD C5 C13 C 0 1 Y N N 4.055 7.728 1.551 2.918 -0.169 -0.375 C5 5WD 13 5WD C6 C14 C 0 1 Y N N 2.805 7.281 1.945 3.314 0.539 0.777 C6 5WD 14 5WD N7 N1 N 0 1 Y N N 2.804 5.918 1.923 4.681 0.414 0.887 N7 5WD 15 5WD C8 C15 C 0 1 Y N N 3.986 5.453 1.551 5.143 -0.352 -0.166 C8 5WD 16 5WD C9 C16 C 0 1 Y N N 4.822 6.468 1.310 4.092 -0.718 -0.946 C9 5WD 17 5WD C10 C17 C 0 1 N N N 4.439 4.056 1.402 6.548 -0.714 -0.404 C10 5WD 18 5WD N11 N2 N 0 1 N N N 5.718 3.735 1.115 7.506 -0.290 0.444 N11 5WD 19 5WD O12 O1 O 0 1 N N N 3.610 3.183 1.570 6.846 -1.395 -1.367 O12 5WD 20 5WD O13 O2 O 0 1 N N N 3.814 11.399 1.693 -0.683 0.398 -0.299 O13 5WD 21 5WD O22 O3 O 0 1 N N N 6.762 16.685 4.124 -7.168 -1.540 -0.098 O22 5WD 22 5WD O23 O4 O 0 1 N N N 5.076 17.616 3.012 -5.480 -2.211 1.176 O23 5WD 23 5WD H1 H1 H 0 1 N N N 1.372 10.326 2.462 0.289 1.647 1.784 H1 5WD 24 5WD H2 H2 H 0 1 N N N 0.816 7.886 2.595 2.651 1.734 2.431 H2 5WD 25 5WD H3 H3 H 0 1 N N N 5.851 11.103 1.420 -1.339 2.148 0.583 H3 5WD 26 5WD H4 H4 H 0 1 N N N 5.363 11.703 3.042 -1.544 0.674 1.559 H4 5WD 27 5WD H5 H5 H 0 1 N N N 5.970 12.682 -0.513 -2.886 2.677 -1.210 H5 5WD 28 5WD H6 H6 H 0 1 N N N 6.514 15.005 -1.201 -5.170 2.432 -2.089 H6 5WD 29 5WD H7 H7 H 0 1 N N N 6.503 16.843 0.466 -6.578 0.551 -1.361 H7 5WD 30 5WD H8 H8 H 0 1 N N N 5.304 14.050 3.510 -3.383 -0.849 1.135 H8 5WD 31 5WD H9 H9 H 0 1 N N N 5.376 9.380 1.151 1.254 -0.751 -1.616 H9 5WD 32 5WD H10 H10 H 0 1 N N N 2.017 5.347 2.156 5.229 0.800 1.588 H10 5WD 33 5WD H11 H11 H 0 1 N N N 5.854 6.392 1.000 4.143 -1.320 -1.841 H11 5WD 34 5WD H12 H12 H 0 1 N N N 5.988 2.775 1.040 7.269 0.254 1.211 H12 5WD 35 5WD H13 H13 H 0 1 N N N 6.396 4.457 0.978 8.433 -0.529 0.287 H13 5WD 36 5WD H14 H14 H 0 1 N N N 6.637 17.452 4.671 -7.680 -2.297 0.220 H14 5WD 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 5WD C17 C16 DOUB Y N 1 5WD C17 C18 SING Y N 2 5WD C16 C15 SING Y N 3 5WD C18 C19 DOUB Y N 4 5WD N11 C10 SING N N 5 5WD C9 C8 DOUB Y N 6 5WD C9 C5 SING Y N 7 5WD C10 C8 SING N N 8 5WD C10 O12 DOUB N N 9 5WD C4 C5 DOUB Y N 10 5WD C4 C1 SING Y N 11 5WD C15 C14 SING N N 12 5WD C15 C20 DOUB Y N 13 5WD C8 N7 SING Y N 14 5WD C5 C6 SING Y N 15 5WD O13 C1 SING N N 16 5WD O13 C14 SING N N 17 5WD C1 C2 DOUB Y N 18 5WD N7 C6 SING Y N 19 5WD C6 C3 DOUB Y N 20 5WD C19 C20 SING Y N 21 5WD C19 C21 SING N N 22 5WD C2 C3 SING Y N 23 5WD O23 C21 DOUB N N 24 5WD C21 O22 SING N N 25 5WD C2 H1 SING N N 26 5WD C3 H2 SING N N 27 5WD C14 H3 SING N N 28 5WD C14 H4 SING N N 29 5WD C16 H5 SING N N 30 5WD C17 H6 SING N N 31 5WD C18 H7 SING N N 32 5WD C20 H8 SING N N 33 5WD C4 H9 SING N N 34 5WD N7 H10 SING N N 35 5WD C9 H11 SING N N 36 5WD N11 H12 SING N N 37 5WD N11 H13 SING N N 38 5WD O22 H14 SING N N 39 # 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 5WD InChI InChI 1.03 "InChI=1S/C17H14N2O4/c18-16(20)15-8-12-7-13(4-5-14(12)19-15)23-9-10-2-1-3-11(6-10)17(21)22/h1-8,19H,9H2,(H2,18,20)(H,21,22)" 5WD InChIKey InChI 1.03 JPBFPBAFCGZOAS-UHFFFAOYSA-N 5WD SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1[nH]c2ccc(OCc3cccc(c3)C(O)=O)cc2c1" 5WD SMILES CACTVS 3.385 "NC(=O)c1[nH]c2ccc(OCc3cccc(c3)C(O)=O)cc2c1" 5WD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)C(=O)O)COc2ccc3c(c2)cc([nH]3)C(=O)N" 5WD SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)C(=O)O)COc2ccc3c(c2)cc([nH]3)C(=O)N" # 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 5WD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic 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 5WD "Create component" 2015-12-15 EBI 5WD "Initial release" 2016-10-26 RCSB #