data_XP1 # _chem_comp.id XP1 _chem_comp.name "4-(DIMETHYLAMINO)BENZOIC 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 2007-07-19 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _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 XP1 _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 2V6N _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 XP1 CAG CAG C 0 1 N N N -18.875 -41.049 -18.007 -18.875 -41.049 -18.007 CAG XP1 1 XP1 NAF NAF N 0 1 N N N -18.606 -41.277 -19.438 -18.606 -41.277 -19.438 NAF XP1 2 XP1 CAK CAK C 0 1 N N N -19.247 -40.362 -20.419 -19.247 -40.362 -20.419 CAK XP1 3 XP1 CAE CAE C 0 1 Y N N -17.769 -42.306 -19.786 -17.769 -42.306 -19.786 CAE XP1 4 XP1 CAJ CAJ C 0 1 Y N N -17.452 -42.565 -21.118 -17.452 -42.565 -21.118 CAJ XP1 5 XP1 CAI CAI C 0 1 Y N N -16.599 -43.626 -21.451 -16.599 -43.626 -21.451 CAI XP1 6 XP1 CAD CAD C 0 1 Y N N -16.040 -44.424 -20.435 -16.040 -44.424 -20.435 CAD XP1 7 XP1 CAC CAC C 0 1 N N N -15.101 -45.565 -20.811 -15.101 -45.565 -20.811 CAC XP1 8 XP1 OAH OAH O 0 1 N N N -14.640 -46.300 -19.935 -14.640 -46.300 -19.935 OAH XP1 9 XP1 CAA CAA C 0 1 Y N N -16.330 -44.180 -19.084 -16.330 -44.180 -19.084 CAA XP1 10 XP1 CAB CAB C 0 1 Y N N -17.204 -43.127 -18.780 -17.204 -43.127 -18.780 CAB XP1 11 XP1 OXT OXT O 0 1 N Y N -14.495 -45.368 -22.528 -14.495 -45.368 -22.528 OXT XP1 12 XP1 HAG1 1HAG H 0 0 N N N -17.923 -40.992 -17.459 -17.923 -40.992 -17.459 HAG1 XP1 13 XP1 HAG2 2HAG H 0 0 N N N -19.426 -40.105 -17.884 -19.426 -40.105 -17.883 HAG2 XP1 14 XP1 HAG3 3HAG H 0 0 N N N -19.477 -41.880 -17.610 -19.477 -41.880 -17.611 HAG3 XP1 15 XP1 HAK1 1HAK H 0 0 N N N -19.405 -39.378 -19.954 -19.405 -39.378 -19.954 HAK1 XP1 16 XP1 HAK2 2HAK H 0 0 N N N -18.595 -40.252 -21.298 -18.595 -40.251 -21.298 HAK2 XP1 17 XP1 HAK3 3HAK H 0 0 N N N -20.216 -40.780 -20.731 -20.215 -40.780 -20.731 HAK3 XP1 18 XP1 HAJ HAJ H 0 1 N N N -17.866 -41.944 -21.899 -17.866 -41.944 -21.899 HAJ XP1 19 XP1 HAB HAB H 0 1 N N N -17.454 -42.936 -17.747 -17.454 -42.936 -17.747 HAB XP1 20 XP1 HAI HAI H 0 1 N N N -16.371 -43.831 -22.486 -16.371 -43.831 -22.486 HAI XP1 21 XP1 HAA HAA H 0 1 N N N -15.893 -44.785 -18.303 -15.894 -44.785 -18.303 HAA XP1 22 XP1 HXT HXT H 0 1 N N N -13.743 -45.932 -22.665 -13.743 -45.932 -22.666 HXT XP1 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 XP1 CAG NAF SING N N 1 XP1 NAF CAK SING N N 2 XP1 NAF CAE SING N N 3 XP1 CAE CAJ SING Y N 4 XP1 CAE CAB DOUB Y N 5 XP1 CAJ CAI DOUB Y N 6 XP1 CAI CAD SING Y N 7 XP1 CAD CAC SING N N 8 XP1 CAD CAA DOUB Y N 9 XP1 CAC OAH DOUB N N 10 XP1 CAA CAB SING Y N 11 XP1 CAC OXT SING N N 12 XP1 CAG HAG1 SING N N 13 XP1 CAG HAG2 SING N N 14 XP1 CAG HAG3 SING N N 15 XP1 CAK HAK1 SING N N 16 XP1 CAK HAK2 SING N N 17 XP1 CAK HAK3 SING N N 18 XP1 CAJ HAJ SING N N 19 XP1 CAB HAB SING N N 20 XP1 CAI HAI SING N N 21 XP1 CAA HAA SING N N 22 XP1 OXT HXT SING N 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 XP1 SMILES ACDLabs 10.04 "O=C(O)c1ccc(N(C)C)cc1" XP1 SMILES_CANONICAL CACTVS 3.341 "CN(C)c1ccc(cc1)C(O)=O" XP1 SMILES CACTVS 3.341 "CN(C)c1ccc(cc1)C(O)=O" XP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1ccc(cc1)C(=O)O" XP1 SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)c1ccc(cc1)C(=O)O" XP1 InChI InChI 1.03 "InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)" XP1 InChIKey InChI 1.03 YDIYEOMDOWUDTJ-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 XP1 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(dimethylamino)benzoic acid" XP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-dimethylaminobenzoic 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 XP1 "Create component" 2007-07-19 RCSB XP1 "Modify aromatic_flag" 2011-06-04 RCSB XP1 "Modify descriptor" 2011-06-04 RCSB #