data_ST2 # _chem_comp.id ST2 _chem_comp.name "4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N2 O4" _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 210.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ST2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1IVC _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 ST2 "C'" "C'" C 0 1 N N N 49.520 22.893 -20.486 -0.125 0.166 -3.340 "C'" ST2 1 ST2 "O1'" "O1'" O 0 1 N N N 50.624 22.536 -20.002 0.859 0.337 -4.031 "O1'" ST2 2 ST2 "O2'" "O2'" O 0 1 N N N 48.974 23.990 -20.185 -1.348 0.145 -3.905 "O2'" ST2 3 ST2 C1 C1 C 0 1 Y N N 48.908 22.065 -21.449 0.018 -0.017 -1.884 C1 ST2 4 ST2 C2 C2 C 0 1 Y N N 47.576 21.672 -21.329 1.286 0.004 -1.297 C2 ST2 5 ST2 C3 C3 C 0 1 Y N N 46.948 20.881 -22.320 1.418 -0.167 0.068 C3 ST2 6 ST2 N3 N3 N 0 1 N N N 45.605 20.560 -22.193 2.688 -0.146 0.656 N3 ST2 7 ST2 C4 C4 C 0 1 Y N N 47.684 20.460 -23.471 0.285 -0.363 0.859 C4 ST2 8 ST2 N4 N4 N 0 1 N N N 47.078 19.708 -24.498 0.420 -0.537 2.240 N4 ST2 9 ST2 "C4'" "C4'" C 0 1 N N N 46.616 18.527 -24.059 -0.172 0.324 3.089 "C4'" ST2 10 ST2 "O4'" "O4'" O 0 1 N N N 47.375 17.668 -23.599 -0.823 1.251 2.656 "O4'" ST2 11 ST2 CM4 CM4 C 0 1 N N N 45.136 18.194 -24.173 -0.027 0.136 4.578 CM4 ST2 12 ST2 C5 C5 C 0 1 Y N N 49.039 20.853 -23.586 -0.978 -0.390 0.275 C5 ST2 13 ST2 O5 O5 O 0 1 N N N 49.796 20.465 -24.691 -2.080 -0.580 1.048 O5 ST2 14 ST2 C6 C6 C 0 1 Y N N 49.630 21.647 -22.576 -1.114 -0.212 -1.089 C6 ST2 15 ST2 "HO2'" "'HO2" H 0 0 N N N 48.139 24.259 -20.550 -1.442 0.266 -4.859 "HO2'" ST2 16 ST2 H2 H2 H 0 1 N N N 47.010 21.991 -20.437 2.162 0.155 -1.910 H2 ST2 17 ST2 HN31 1HN3 H 0 0 N N N 45.175 20.043 -22.901 3.475 -0.010 0.106 HN31 ST2 18 ST2 HN32 2HN3 H 0 0 N N N 45.141 20.869 -21.388 2.780 -0.267 1.614 HN32 ST2 19 ST2 HN4 HN4 H 0 1 N N N 47.030 20.002 -25.428 0.940 -1.279 2.587 HN4 ST2 20 ST2 HM41 1HM4 H 0 0 N N N 44.752 17.212 -23.808 -0.571 0.924 5.098 HM41 ST2 21 ST2 HM42 2HM4 H 0 0 N N N 44.554 19.005 -23.676 -0.433 -0.834 4.862 HM42 ST2 22 ST2 HM43 3HM4 H 0 0 N N N 44.829 18.317 -25.237 1.027 0.183 4.849 HM43 ST2 23 ST2 HO5 HO5 H 0 1 N N N 50.683 20.815 -24.589 -2.237 -1.534 1.081 HO5 ST2 24 ST2 H6 H6 H 0 1 N N N 50.686 21.949 -22.670 -2.095 -0.229 -1.540 H6 ST2 25 # 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 ST2 "C'" "O1'" DOUB N N 1 ST2 "C'" "O2'" SING N N 2 ST2 "C'" C1 SING N N 3 ST2 "O2'" "HO2'" SING N N 4 ST2 C1 C2 DOUB Y N 5 ST2 C1 C6 SING Y N 6 ST2 C2 C3 SING Y N 7 ST2 C2 H2 SING N N 8 ST2 C3 N3 SING N N 9 ST2 C3 C4 DOUB Y N 10 ST2 N3 HN31 SING N N 11 ST2 N3 HN32 SING N N 12 ST2 C4 N4 SING N N 13 ST2 C4 C5 SING Y N 14 ST2 N4 "C4'" SING N N 15 ST2 N4 HN4 SING N N 16 ST2 "C4'" "O4'" DOUB N N 17 ST2 "C4'" CM4 SING N N 18 ST2 CM4 HM41 SING N N 19 ST2 CM4 HM42 SING N N 20 ST2 CM4 HM43 SING N N 21 ST2 C5 O5 SING N N 22 ST2 C5 C6 DOUB Y N 23 ST2 O5 HO5 SING N N 24 ST2 C6 H6 SING N N 25 # 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 ST2 SMILES ACDLabs 10.04 "O=C(O)c1cc(O)c(NC(=O)C)c(c1)N" ST2 SMILES_CANONICAL CACTVS 3.341 "CC(=O)Nc1c(N)cc(cc1O)C(O)=O" ST2 SMILES CACTVS 3.341 "CC(=O)Nc1c(N)cc(cc1O)C(O)=O" ST2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1c(cc(cc1O)C(=O)O)N" ST2 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1c(cc(cc1O)C(=O)O)N" ST2 InChI InChI 1.03 "InChI=1S/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)" ST2 InChIKey InChI 1.03 CALDTVBHJMBRTM-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 ST2 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(acetylamino)-3-amino-5-hydroxybenzoic acid" ST2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-acetamido-3-amino-5-hydroxy-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 ST2 "Create component" 1999-07-08 RCSB ST2 "Modify descriptor" 2011-06-04 RCSB #