data_LD9 # _chem_comp.id LD9 _chem_comp.name "[6-(phenylamino)-1-benzofuran-3-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 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 2019-07-02 _chem_comp.pdbx_modified_date 2019-11-01 _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 267.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LD9 _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 6PMF _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 LD9 C02 C1 C 0 1 N N N 18.832 -7.305 0.046 -4.140 -1.531 0.072 C02 LD9 1 LD9 C04 C2 C 0 1 N N N 19.995 -8.324 -0.153 -3.949 -0.416 -0.924 C04 LD9 2 LD9 C05 C3 C 0 1 Y N N 20.512 -8.888 1.087 -3.002 0.609 -0.356 C05 LD9 3 LD9 C06 C4 C 0 1 Y N N 21.717 -8.557 1.650 -3.329 1.731 0.299 C06 LD9 4 LD9 C08 C5 C 0 1 Y N N 20.861 -10.034 3.044 -1.111 1.742 0.255 C08 LD9 5 LD9 C09 C6 C 0 1 Y N N 20.690 -10.895 4.134 0.248 1.999 0.376 C09 LD9 6 LD9 C10 C7 C 0 1 Y N N 19.502 -11.622 4.171 1.166 1.106 -0.152 C10 LD9 7 LD9 C12 C8 C 0 1 Y N N 18.418 -13.719 5.204 3.441 0.306 0.049 C12 LD9 8 LD9 C13 C9 C 0 1 Y N N 17.494 -14.004 6.215 4.732 0.456 -0.442 C13 LD9 9 LD9 C14 C10 C 0 1 Y N N 16.720 -15.167 6.154 5.627 -0.593 -0.362 C14 LD9 10 LD9 C15 C11 C 0 1 Y N N 16.853 -16.056 5.089 5.239 -1.792 0.207 C15 LD9 11 LD9 C16 C12 C 0 1 Y N N 17.775 -15.773 4.085 3.954 -1.946 0.696 C16 LD9 12 LD9 C17 C13 C 0 1 Y N N 18.549 -14.615 4.144 3.057 -0.899 0.624 C17 LD9 13 LD9 C18 C14 C 0 1 Y N N 18.551 -11.469 3.137 0.736 -0.048 -0.804 C18 LD9 14 LD9 C19 C15 C 0 1 Y N N 18.764 -10.600 2.067 -0.598 -0.313 -0.931 C19 LD9 15 LD9 C20 C16 C 0 1 Y N N 19.934 -9.861 2.003 -1.535 0.575 -0.404 C20 LD9 16 LD9 N11 N1 N 0 1 N N N 19.217 -12.540 5.248 2.534 1.365 -0.031 N11 LD9 17 LD9 O01 O1 O 0 1 N N N 17.695 -7.788 0.252 -4.948 -2.562 -0.221 O01 LD9 18 LD9 O03 O2 O 0 1 N N N 19.129 -6.097 -0.005 -3.561 -1.499 1.132 O03 LD9 19 LD9 O07 O3 O 0 1 Y N N 21.971 -9.233 2.838 -2.217 2.399 0.657 O07 LD9 20 LD9 H1 H1 H 0 1 N N N 19.627 -9.149 -0.781 -3.536 -0.821 -1.848 H1 LD9 21 LD9 H2 H2 H 0 1 N N N 20.820 -7.810 -0.669 -4.911 0.054 -1.132 H2 LD9 22 LD9 H3 H3 H 0 1 N N N 22.400 -7.843 1.215 -4.338 2.052 0.509 H3 LD9 23 LD9 H4 H4 H 0 1 N N N 21.439 -10.991 4.906 0.588 2.891 0.880 H4 LD9 24 LD9 H5 H5 H 0 1 N N N 17.378 -13.323 7.046 5.036 1.392 -0.887 H5 LD9 25 LD9 H6 H6 H 0 1 N N N 16.011 -15.379 6.941 6.630 -0.477 -0.743 H6 LD9 26 LD9 H7 H7 H 0 1 N N N 16.250 -16.951 5.043 5.940 -2.612 0.268 H7 LD9 27 LD9 H8 H8 H 0 1 N N N 17.891 -16.455 3.255 3.656 -2.882 1.144 H8 LD9 28 LD9 H9 H9 H 0 1 N N N 19.260 -14.409 3.358 2.054 -1.019 1.007 H9 LD9 29 LD9 H10 H10 H 0 1 N N N 17.635 -12.040 3.176 1.462 -0.737 -1.212 H10 LD9 30 LD9 H11 H11 H 0 1 N N N 18.019 -10.504 1.291 -0.927 -1.209 -1.437 H11 LD9 31 LD9 H12 H12 H 0 1 N N N 19.630 -12.322 6.132 2.854 2.280 -0.002 H12 LD9 32 LD9 H13 H13 H 0 1 N N N 17.068 -7.084 0.368 -5.038 -3.253 0.449 H13 LD9 33 # # 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 LD9 C04 C02 SING N N 1 LD9 C04 C05 SING N N 2 LD9 O03 C02 DOUB N N 3 LD9 C02 O01 SING N N 4 LD9 C05 C06 DOUB Y N 5 LD9 C05 C20 SING Y N 6 LD9 C06 O07 SING Y N 7 LD9 C20 C19 DOUB Y N 8 LD9 C20 C08 SING Y N 9 LD9 C19 C18 SING Y N 10 LD9 O07 C08 SING Y N 11 LD9 C08 C09 DOUB Y N 12 LD9 C18 C10 DOUB Y N 13 LD9 C16 C17 DOUB Y N 14 LD9 C16 C15 SING Y N 15 LD9 C09 C10 SING Y N 16 LD9 C17 C12 SING Y N 17 LD9 C10 N11 SING N N 18 LD9 C15 C14 DOUB Y N 19 LD9 C12 N11 SING N N 20 LD9 C12 C13 DOUB Y N 21 LD9 C14 C13 SING Y N 22 LD9 C04 H1 SING N N 23 LD9 C04 H2 SING N N 24 LD9 C06 H3 SING N N 25 LD9 C09 H4 SING N N 26 LD9 C13 H5 SING N N 27 LD9 C14 H6 SING N N 28 LD9 C15 H7 SING N N 29 LD9 C16 H8 SING N N 30 LD9 C17 H9 SING N N 31 LD9 C18 H10 SING N N 32 LD9 C19 H11 SING N N 33 LD9 N11 H12 SING N N 34 LD9 O01 H13 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 LD9 SMILES ACDLabs 12.01 "C(O)(Cc2coc3cc(Nc1ccccc1)ccc23)=O" LD9 InChI InChI 1.03 "InChI=1S/C16H13NO3/c18-16(19)8-11-10-20-15-9-13(6-7-14(11)15)17-12-4-2-1-3-5-12/h1-7,9-10,17H,8H2,(H,18,19)" LD9 InChIKey InChI 1.03 OMQCVWMJZNPZAM-UHFFFAOYSA-N LD9 SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1coc2cc(Nc3ccccc3)ccc12" LD9 SMILES CACTVS 3.385 "OC(=O)Cc1coc2cc(Nc3ccccc3)ccc12" LD9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2ccc3c(c2)occ3CC(=O)O" LD9 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2ccc3c(c2)occ3CC(=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 LD9 "SYSTEMATIC NAME" ACDLabs 12.01 "[6-(phenylamino)-1-benzofuran-3-yl]acetic acid" LD9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(6-phenylazanyl-1-benzofuran-3-yl)ethanoic 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 LD9 "Create component" 2019-07-02 RCSB LD9 "Initial release" 2019-11-06 RCSB ##