data_14B # _chem_comp.id 14B _chem_comp.name "2-amino-3,5-dimethylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-05 _chem_comp.pdbx_modified_date 2012-12-07 _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 165.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 14B _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 3UU1 _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 14B CAA CAA C 0 1 N N N 31.280 77.335 32.103 -2.388 2.562 -0.030 CAA 14B 1 14B CAB CAB C 0 1 N N N 35.993 77.039 33.868 -2.086 -2.430 0.031 CAB 14B 2 14B NAC NAC N 0 1 N N N 36.089 79.849 33.766 0.744 -2.168 0.022 NAC 14B 3 14B OAD OAD O 0 1 N N N 35.072 82.157 32.983 2.673 1.547 0.109 OAD 14B 4 14B OAE OAE O 0 1 N N N 32.867 82.221 32.781 2.751 -0.660 -0.116 OAE 14B 5 14B CAF CAF C 0 1 Y N N 33.653 77.279 32.976 -2.163 0.069 -0.002 CAF 14B 6 14B CAG CAG C 0 1 Y N N 32.670 79.436 32.506 -0.174 1.408 -0.013 CAG 14B 7 14B CAH CAH C 0 1 N N N 33.950 81.601 32.876 2.076 0.345 -0.010 CAH 14B 8 14B CAI CAI C 0 1 Y N N 32.565 78.043 32.533 -1.548 1.311 -0.014 CAI 14B 9 14B CAJ CAJ C 0 1 Y N N 34.832 77.893 33.392 -1.407 -1.085 0.012 CAJ 14B 10 14B CAK CAK C 0 1 Y N N 34.942 79.282 33.361 -0.020 -1.008 0.008 CAK 14B 11 14B CAL CAL C 0 1 Y N N 33.865 80.056 32.905 0.607 0.249 -0.011 CAL 14B 12 14B HAA HAA H 0 1 N N N 30.618 77.216 32.973 -2.589 2.853 -1.061 HAA 14B 13 14B HAAA HAAA H 0 0 N N N 30.771 77.935 31.334 -3.330 2.374 0.485 HAAA 14B 14 14B HAAB HAAB H 0 0 N N N 31.527 76.345 31.692 -1.852 3.366 0.476 HAAB 14B 15 14B HAB HAB H 0 1 N N N 36.637 76.785 33.013 -2.252 -2.768 -0.992 HAB 14B 16 14B HABA HABA H 0 0 N N N 36.577 77.598 34.614 -1.454 -3.149 0.553 HABA 14B 17 14B HABB HABB H 0 0 N N N 35.606 76.115 34.322 -3.043 -2.346 0.546 HABB 14B 18 14B HNAC HNAC H 0 0 N N N 36.016 80.843 33.686 0.312 -3.032 0.115 HNAC 14B 19 14B HNAA HNAA H 0 0 N N N 36.264 79.603 34.719 1.709 -2.115 -0.060 HNAA 14B 20 14B HOAD HOAD H 0 0 N N N 34.960 83.100 32.979 3.640 1.560 0.105 HOAD 14B 21 14B HAF HAF H 0 1 N N N 33.576 76.202 32.995 -3.241 0.004 0.002 HAF 14B 22 14B HAG HAG H 0 1 N N N 31.833 80.035 32.179 0.299 2.379 -0.023 HAG 14B 23 # 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 14B CAA CAI SING N N 1 14B CAA HAA SING N N 2 14B CAA HAAA SING N N 3 14B CAA HAAB SING N N 4 14B CAJ CAB SING N N 5 14B CAB HAB SING N N 6 14B CAB HABA SING N N 7 14B CAB HABB SING N N 8 14B CAK NAC SING N N 9 14B NAC HNAC SING N N 10 14B NAC HNAA SING N N 11 14B CAH OAD SING N N 12 14B OAD HOAD SING N N 13 14B OAE CAH DOUB N N 14 14B CAI CAF DOUB Y N 15 14B CAF CAJ SING Y N 16 14B CAF HAF SING N N 17 14B CAG CAI SING Y N 18 14B CAG CAL DOUB Y N 19 14B CAG HAG SING N N 20 14B CAH CAL SING N N 21 14B CAK CAJ DOUB Y N 22 14B CAL CAK SING Y N 23 # 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 14B SMILES ACDLabs 12.01 "O=C(O)c1cc(cc(c1N)C)C" 14B InChI InChI 1.03 "InChI=1S/C9H11NO2/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)" 14B InChIKey InChI 1.03 GIMYRAQQQBFFFJ-UHFFFAOYSA-N 14B SMILES_CANONICAL CACTVS 3.370 "Cc1cc(C)c(N)c(c1)C(O)=O" 14B SMILES CACTVS 3.370 "Cc1cc(C)c(N)c(c1)C(O)=O" 14B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1)C(=O)O)N)C" 14B SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1)C(=O)O)N)C" # 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 14B "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-3,5-dimethylbenzoic acid" 14B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-3,5-dimethyl-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 14B "Create component" 2012-01-05 RCSB 14B "Initial release" 2012-12-07 RCSB #