data_HHB # _chem_comp.id HHB _chem_comp.name "2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-06 _chem_comp.pdbx_modified_date 2019-03-15 _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 229.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HHB _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 6Q4J _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 HHB C4 C1 C 0 1 Y N N -1.348 -8.872 -24.147 1.891 1.720 -0.004 C4 HHB 1 HHB C5 C2 C 0 1 Y N N -0.947 -8.542 -25.424 0.670 2.086 0.534 C5 HHB 2 HHB C6 C3 C 0 1 Y N N -0.818 -7.227 -25.796 -0.361 1.169 0.597 C6 HHB 3 HHB C11 C4 C 0 1 Y N N 1.377 -4.195 -27.750 -4.053 1.040 -0.371 C11 HHB 4 HHB C7 C5 C 0 1 Y N N -1.095 -6.222 -24.876 -0.172 -0.121 0.119 C7 HHB 5 HHB C8 C6 C 0 1 Y N N -0.240 -4.216 -26.132 -2.528 -0.630 0.052 C8 HHB 6 HHB C9 C7 C 0 1 Y N N -0.325 -2.829 -26.210 -3.582 -1.528 0.231 C9 HHB 7 HHB C10 C8 C 0 1 Y N N 0.483 -2.219 -27.109 -4.873 -1.062 0.079 C10 HHB 8 HHB C12 C9 C 0 1 Y N N -1.522 -6.561 -23.599 1.055 -0.485 -0.420 C12 HHB 9 HHB N1 N1 N 0 1 N N N -1.016 -4.861 -25.205 -1.213 -1.051 0.182 N1 HHB 10 HHB N2 N2 N 0 1 Y N N 1.356 -2.872 -27.902 -5.069 0.216 -0.214 N2 HHB 11 HHB C3 C10 C 0 1 Y N N -1.678 -7.886 -23.227 2.082 0.436 -0.481 C3 HHB 12 HHB N3 N3 N 0 1 Y N N 0.606 -4.902 -26.913 -2.805 0.636 -0.246 N3 HHB 13 HHB O1 O1 O 0 1 N N N -4.402 -8.277 -22.564 3.903 -0.557 1.153 O1 HHB 14 HHB C1 C11 C 0 1 N N N -3.587 -8.573 -21.649 4.305 -0.497 0.016 C1 HHB 15 HHB O2 O2 O 0 1 N N N -3.931 -9.064 -20.546 5.547 -0.912 -0.280 O2 HHB 16 HHB C2 C12 C 0 1 N N N -2.106 -8.244 -21.831 3.412 0.043 -1.071 C2 HHB 17 HHB H1 H1 H 0 1 N N N -1.406 -9.911 -23.858 2.694 2.439 -0.056 H1 HHB 18 HHB H2 H2 H 0 1 N N N -0.733 -9.324 -26.137 0.524 3.089 0.906 H2 HHB 19 HHB H3 H3 H 0 1 N N N -0.503 -6.974 -26.798 -1.314 1.456 1.018 H3 HHB 20 HHB H4 H4 H 0 1 N N N 2.079 -4.748 -28.356 -4.248 2.074 -0.614 H4 HHB 21 HHB H5 H5 H 0 1 N N N -1.002 -2.267 -25.584 -3.392 -2.563 0.474 H5 HHB 22 HHB H6 H6 H 0 1 N N N 0.425 -1.144 -27.196 -5.713 -1.728 0.211 H6 HHB 23 HHB H7 H7 H 0 1 N N N -1.736 -5.780 -22.885 1.205 -1.488 -0.793 H7 HHB 24 HHB H8 H8 H 0 1 N N N -1.623 -4.266 -24.679 -1.016 -1.991 0.317 H8 HHB 25 HHB H9 H9 H 0 1 N N N -4.875 -9.168 -20.526 6.082 -1.250 0.450 H9 HHB 26 HHB H10 H10 H 0 1 N N N -1.525 -9.123 -21.516 3.260 -0.723 -1.831 H10 HHB 27 HHB H11 H11 H 0 1 N N N -1.867 -7.392 -21.177 3.880 0.917 -1.525 H11 HHB 28 # # 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 HHB N2 C11 DOUB Y N 1 HHB N2 C10 SING Y N 2 HHB C11 N3 SING Y N 3 HHB C10 C9 DOUB Y N 4 HHB N3 C8 DOUB Y N 5 HHB C9 C8 SING Y N 6 HHB C8 N1 SING N N 7 HHB C6 C5 DOUB Y N 8 HHB C6 C7 SING Y N 9 HHB C5 C4 SING Y N 10 HHB N1 C7 SING N N 11 HHB C7 C12 DOUB Y N 12 HHB C4 C3 DOUB Y N 13 HHB C12 C3 SING Y N 14 HHB C3 C2 SING N N 15 HHB O1 C1 DOUB N N 16 HHB C2 C1 SING N N 17 HHB C1 O2 SING N N 18 HHB C4 H1 SING N N 19 HHB C5 H2 SING N N 20 HHB C6 H3 SING N N 21 HHB C11 H4 SING N N 22 HHB C9 H5 SING N N 23 HHB C10 H6 SING N N 24 HHB C12 H7 SING N N 25 HHB N1 H8 SING N N 26 HHB O2 H9 SING N N 27 HHB C2 H10 SING N N 28 HHB C2 H11 SING N N 29 # # 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 HHB InChI InChI 1.03 "InChI=1S/C12H11N3O2/c16-12(17)7-9-2-1-3-10(6-9)15-11-4-5-13-8-14-11/h1-6,8H,7H2,(H,16,17)(H,13,14,15)" HHB InChIKey InChI 1.03 BMWRKSIJFRXVQQ-UHFFFAOYSA-N HHB SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1cccc(Nc2ccncn2)c1" HHB SMILES CACTVS 3.385 "OC(=O)Cc1cccc(Nc2ccncn2)c1" HHB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Nc2ccncn2)CC(=O)O" HHB SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Nc2ccncn2)CC(=O)O" # _pdbx_chem_comp_identifier.comp_id HHB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[3-(pyrimidin-4-ylamino)phenyl]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 HHB "Create component" 2018-12-06 EBI HHB "Initial release" 2019-03-20 RCSB ##