data_APA # _chem_comp.id APA _chem_comp.name "(2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 208.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code APA _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 1TPP _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 APA C1 C1 C 0 1 N N N -1.129 16.602 23.243 3.876 0.154 -0.197 C1 APA 1 APA O1 O1 O 0 1 N N N -0.076 17.226 23.549 4.631 -0.788 -0.258 O1 APA 2 APA OXT OXT O 0 1 N N N -2.168 16.636 23.948 4.351 1.378 0.080 OXT APA 3 APA C2 C2 C 0 1 N N S -1.093 15.713 21.974 2.402 -0.045 -0.437 C2 APA 4 APA O2 O2 O 0 1 N N N -1.920 14.700 22.068 2.162 -1.398 -0.830 O2 APA 5 APA C3 C3 C 0 1 N N N -1.005 16.574 20.692 1.630 0.257 0.848 C3 APA 6 APA "C1'" "C1'" C 0 1 Y N N -1.198 15.793 19.366 0.149 0.177 0.576 "C1'" APA 7 APA "C2'" "C2'" C 0 1 Y N N -2.053 16.286 18.389 -0.516 -1.025 0.732 "C2'" APA 8 APA "C3'" "C3'" C 0 1 Y N N -2.315 15.578 17.216 -1.871 -1.105 0.484 "C3'" APA 9 APA "C4'" "C4'" C 0 1 Y N N -1.708 14.379 16.990 -2.570 0.031 0.076 "C4'" APA 10 APA "C5'" "C5'" C 0 1 Y N N -0.787 13.920 17.928 -1.893 1.241 -0.079 "C5'" APA 11 APA "C6'" "C6'" C 0 1 Y N N -0.521 14.619 19.121 -0.539 1.309 0.176 "C6'" APA 12 APA C C C 0 1 N N N -1.968 13.680 15.807 -4.024 -0.047 -0.192 C APA 13 APA N1 N1 N 0 1 N N N -2.874 14.156 15.006 -4.712 1.077 -0.596 N1 APA 14 APA N2 N2 N 0 1 N N N -1.647 12.398 15.633 -4.653 -1.178 -0.047 N2 APA 15 APA HXT HXT H 0 1 N N N -2.018 17.187 24.707 5.305 1.457 0.223 HXT APA 16 APA H31 H31 H 0 1 N N N -1.794 17.338 20.748 1.898 -0.472 1.613 H31 APA 17 APA H32 H32 H 0 1 N N N -0.006 17.035 20.666 1.882 1.258 1.197 H32 APA 18 APA "H2'" "H2'" H 0 1 N N N -2.528 17.244 18.542 0.026 -1.904 1.048 "H2'" APA 19 APA "H3'" "H3'" H 0 1 N N N -3.001 15.981 16.485 -2.389 -2.044 0.606 "H3'" APA 20 APA "H5'" "H5'" H 0 1 N N N -0.259 12.998 17.734 -2.429 2.124 -0.396 "H5'" APA 21 APA "H6'" "H6'" H 0 1 N N N 0.200 14.242 19.831 -0.015 2.246 0.060 "H6'" APA 22 APA HN11 HN11 H 0 0 N N N -3.286 13.567 14.311 -4.243 1.919 -0.704 HN11 APA 23 APA HN12 HN12 H 0 0 N N N -3.159 15.111 15.085 -5.664 1.026 -0.771 HN12 APA 24 APA HN2 HN2 H 0 1 N N N -2.167 11.979 14.889 -5.606 -1.229 -0.223 HN2 APA 25 APA H11 H11 H 0 1 N N N -0.153 15.150 21.877 2.069 0.627 -1.228 H11 APA 26 APA H12 H12 H 0 1 N N N -1.873 14.178 21.276 2.435 -2.053 -0.173 H12 APA 27 # 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 APA C1 O1 DOUB N N 1 APA C1 OXT SING N N 2 APA C1 C2 SING N N 3 APA OXT HXT SING N N 4 APA C2 O2 SING N N 5 APA C2 C3 SING N N 6 APA C3 "C1'" SING N N 7 APA C3 H31 SING N N 8 APA C3 H32 SING N N 9 APA "C1'" "C2'" DOUB Y N 10 APA "C1'" "C6'" SING Y N 11 APA "C2'" "C3'" SING Y N 12 APA "C2'" "H2'" SING N N 13 APA "C3'" "C4'" DOUB Y N 14 APA "C3'" "H3'" SING N N 15 APA "C4'" "C5'" SING Y N 16 APA "C4'" C SING N N 17 APA "C5'" "C6'" DOUB Y N 18 APA "C5'" "H5'" SING N N 19 APA "C6'" "H6'" SING N N 20 APA C N1 SING N N 21 APA C N2 DOUB N N 22 APA N1 HN11 SING N N 23 APA N1 HN12 SING N N 24 APA N2 HN2 SING N N 25 APA C2 H11 SING N N 26 APA O2 H12 SING N N 27 # 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 APA SMILES ACDLabs 12.01 "O=C(O)C(O)Cc1ccc(cc1)C(=[N@H])N" APA SMILES_CANONICAL CACTVS 3.370 "NC(=N)c1ccc(C[C@H](O)C(O)=O)cc1" APA SMILES CACTVS 3.370 "NC(=N)c1ccc(C[CH](O)C(O)=O)cc1" APA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/c1ccc(cc1)C[C@@H](C(=O)O)O)\N" APA SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CC(C(=O)O)O)C(=N)N" APA InChI InChI 1.03 "InChI=1S/C10H12N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4,8,13H,5H2,(H3,11,12)(H,14,15)/t8-/m0/s1" APA InChIKey InChI 1.03 FAFAPKBWTCDDJC-QMMMGPOBSA-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 APA "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid" APA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-3-(4-carbamimidoylphenyl)-2-hydroxy-propanoic 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 APA "Create component" 1999-07-08 RCSB APA "Other modification" 1999-07-08 RCSB APA "Modify aromatic_flag" 2011-06-04 RCSB APA "Modify descriptor" 2011-06-04 RCSB #