data_ISM # _chem_comp.id ISM _chem_comp.name "5-AMINO-2-(2-METHOXY-2-OXOETHYL)BENZOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 209.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ISM _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 2XOW _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 ISM O1 O1 O 0 1 N N N 13.286 -9.934 47.623 -1.067 -1.838 -0.496 O1 ISM 1 ISM C1 C1 C 0 1 N N N 13.824 -9.026 48.235 0.108 -1.844 -0.189 C1 ISM 2 ISM C2 C2 C 0 1 Y N N 14.696 -9.222 49.310 0.880 -0.585 -0.197 C2 ISM 3 ISM C3 C3 C 0 1 Y N N 15.212 -10.493 49.581 2.196 -0.568 0.269 C3 ISM 4 ISM C4 C4 C 0 1 Y N N 16.094 -10.694 50.644 2.914 0.618 0.259 C4 ISM 5 ISM N1 N1 N 0 1 N N N 16.565 -11.900 50.915 4.231 0.641 0.724 N1 ISM 6 ISM C5 C5 C 0 1 Y N N 16.505 -9.626 51.419 2.324 1.784 -0.214 C5 ISM 7 ISM C6 C6 C 0 1 Y N N 16.008 -8.360 51.139 1.021 1.767 -0.675 C6 ISM 8 ISM C7 C7 C 0 1 Y N N 15.137 -8.133 50.076 0.299 0.591 -0.675 C7 ISM 9 ISM C8 C8 C 0 1 N N N 14.706 -6.788 49.911 -1.119 0.577 -1.184 C8 ISM 10 ISM C9 C9 C 0 1 N N N 13.375 -6.515 49.170 -2.073 0.620 -0.018 C9 ISM 11 ISM O2 O2 O 0 1 N N N 12.396 -7.247 49.300 -1.645 0.658 1.111 O2 ISM 12 ISM O3 O3 O 0 1 N N N 13.351 -5.383 48.395 -3.398 0.616 -0.234 O3 ISM 13 ISM C10 C10 C 0 1 N N N 12.088 -5.260 47.734 -4.256 0.660 0.937 C10 ISM 14 ISM OX0 OX0 O 0 1 N Y N 14.568 -8.342 47.255 0.706 -2.999 0.163 OX0 ISM 15 ISM HX0 HX0 H 0 1 N N N 14.448 -8.765 46.413 0.158 -3.796 0.157 HX0 ISM 16 ISM H3 H3 H 0 1 N N N 14.925 -11.329 48.961 2.652 -1.475 0.637 H3 ISM 17 ISM H11N H11N H 0 0 N N N 16.684 -12.411 50.064 4.643 -0.173 1.054 H11N ISM 18 ISM H12N H12N H 0 0 N N N 17.447 -11.817 51.379 4.734 1.470 0.716 H12N ISM 19 ISM H5 H5 H 0 1 N N N 17.202 -9.774 52.230 2.885 2.707 -0.222 H5 ISM 20 ISM H6 H6 H 0 1 N N N 16.305 -7.529 51.762 0.567 2.676 -1.041 H6 ISM 21 ISM H81C H81C H 0 0 N N N 14.590 -6.372 50.923 -1.285 1.446 -1.821 H81C ISM 22 ISM H82C H82C H 0 0 N N N 15.473 -6.335 49.266 -1.290 -0.333 -1.759 H82C ISM 23 ISM H101 H101 H 0 0 N N N 11.283 -5.228 48.483 -5.300 0.651 0.622 H101 ISM 24 ISM H102 H102 H 0 0 N N N 12.073 -4.334 47.141 -4.059 -0.210 1.564 H102 ISM 25 ISM H103 H103 H 0 0 N N N 11.937 -6.124 47.070 -4.054 1.569 1.502 H103 ISM 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 ISM O1 C1 DOUB N N 1 ISM C1 C2 SING N N 2 ISM C1 OX0 SING N N 3 ISM C2 C3 SING Y N 4 ISM C2 C7 DOUB Y N 5 ISM C3 C4 DOUB Y N 6 ISM C4 N1 SING N N 7 ISM C4 C5 SING Y N 8 ISM C5 C6 DOUB Y N 9 ISM C6 C7 SING Y N 10 ISM C7 C8 SING N N 11 ISM C8 C9 SING N N 12 ISM C9 O2 DOUB N N 13 ISM C9 O3 SING N N 14 ISM O3 C10 SING N N 15 ISM OX0 HX0 SING N N 16 ISM C3 H3 SING N N 17 ISM N1 H11N SING N N 18 ISM N1 H12N SING N N 19 ISM C5 H5 SING N N 20 ISM C6 H6 SING N N 21 ISM C8 H81C SING N N 22 ISM C8 H82C SING N N 23 ISM C10 H101 SING N N 24 ISM C10 H102 SING N N 25 ISM C10 H103 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 ISM SMILES ACDLabs 10.04 "O=C(O)c1cc(N)ccc1CC(=O)OC" ISM SMILES_CANONICAL CACTVS 3.352 "COC(=O)Cc1ccc(N)cc1C(O)=O" ISM SMILES CACTVS 3.352 "COC(=O)Cc1ccc(N)cc1C(O)=O" ISM SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "COC(=O)Cc1ccc(cc1C(=O)O)N" ISM SMILES "OpenEye OEToolkits" 1.6.1 "COC(=O)Cc1ccc(cc1C(=O)O)N" ISM InChI InChI 1.03 "InChI=1S/C10H11NO4/c1-15-9(12)4-6-2-3-7(11)5-8(6)10(13)14/h2-3,5H,4,11H2,1H3,(H,13,14)" ISM InChIKey InChI 1.03 NRWKEWXVSUGTJF-UHFFFAOYSA-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 ISM "SYSTEMATIC NAME" ACDLabs 10.04 "5-amino-2-(2-methoxy-2-oxoethyl)benzoic acid" ISM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-amino-2-(2-methoxy-2-oxo-ethyl)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 ISM "Create component" 2010-08-24 EBI ISM "Modify aromatic_flag" 2011-06-04 RCSB ISM "Modify descriptor" 2011-06-04 RCSB #