data_RAC # _chem_comp.id RAC _chem_comp.name "4-(2-DIMETHYLCARBAMOYL-PHENYLCARBAMOYLOXYMETHYL)-BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-11-18 _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 342.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RAC _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 ? _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 RAC C1 C1 C 0 1 Y N N 1.997 14.259 24.320 -1.676 0.028 5.656 C1 RAC 1 RAC C2 C2 C 0 1 Y N N 1.922 13.985 25.666 -0.353 -0.217 5.360 C2 RAC 2 RAC C3 C3 C 0 1 Y N N 0.774 14.252 26.479 0.087 -0.155 4.036 C3 RAC 3 RAC C4 C4 C 0 1 Y N N -0.075 15.082 25.888 -0.822 0.162 3.017 C4 RAC 4 RAC C5 C5 C 0 1 Y N N 0.082 15.476 24.549 -2.153 0.400 3.334 C5 RAC 5 RAC C6 C6 C 0 1 Y N N 1.048 14.986 23.899 -2.574 0.336 4.647 C6 RAC 6 RAC C7 C7 C 0 1 N N N 0.747 13.883 27.968 1.502 -0.417 3.712 C7 RAC 7 RAC N1 N1 N 0 1 N N N -0.294 13.174 28.265 2.474 0.298 4.312 N1 RAC 8 RAC C8 C8 C 0 1 N N N -1.287 12.521 27.570 3.880 -0.057 4.103 C8 RAC 9 RAC C9 C9 C 0 1 N N N -0.356 12.895 29.898 2.125 1.430 5.173 C9 RAC 10 RAC O1 O1 O 0 1 N N N 1.512 14.458 28.733 1.791 -1.277 2.903 O1 RAC 11 RAC N2 N2 N 0 1 N N N -1.511 15.351 26.458 -0.395 0.227 1.693 N2 RAC 12 RAC C10 C10 C 0 1 N N N -1.745 15.978 27.636 -1.234 -0.120 0.697 C10 RAC 13 RAC O2 O2 O 0 1 N N N -0.631 16.294 28.239 -2.361 -0.495 0.954 O2 RAC 14 RAC O3 O3 O 0 1 N N N -2.849 16.204 28.009 -0.823 -0.053 -0.583 O3 RAC 15 RAC C11 C11 C 0 1 N N N -2.985 16.817 29.296 -1.727 -0.428 -1.656 C11 RAC 16 RAC C12 C12 C 0 1 Y N N -2.961 15.791 30.559 -1.028 -0.263 -2.981 C12 RAC 17 RAC C13 C13 C 0 1 Y N N -3.503 14.594 30.445 -0.317 -1.321 -3.521 C13 RAC 18 RAC C14 C14 C 0 1 Y N N -3.567 13.891 31.576 0.324 -1.177 -4.733 C14 RAC 19 RAC C15 C15 C 0 1 Y N N -3.070 14.218 32.753 0.254 0.038 -5.416 C15 RAC 20 RAC C16 C16 C 0 1 Y N N -2.592 15.433 32.824 -0.464 1.101 -4.866 C16 RAC 21 RAC C17 C17 C 0 1 Y N N -2.411 16.304 31.744 -1.105 0.942 -3.655 C17 RAC 22 RAC C18 C18 C 0 1 N N N -3.318 13.147 33.878 0.940 0.199 -6.715 C18 RAC 23 RAC O4 O4 O 0 1 N N N -3.969 12.082 33.720 0.871 1.373 -7.372 O4 RAC 24 RAC O5 O5 O 0 1 N N N -2.780 13.562 34.960 1.565 -0.726 -7.191 O5 RAC 25 RAC HC1 HC1 H 0 1 N N N 2.775 13.915 23.618 -2.015 -0.019 6.681 HC1 RAC 26 RAC HC2 HC2 H 0 1 N N N 2.822 13.531 26.113 0.342 -0.457 6.151 HC2 RAC 27 RAC HC5 HC5 H 0 1 N N N -0.564 16.181 23.999 -2.859 0.641 2.552 HC5 RAC 28 RAC HC6 HC6 H 0 1 N N N 1.065 15.224 22.822 -3.609 0.526 4.888 HC6 RAC 29 RAC HC81 1HC8 H 0 0 N N N -0.715 11.853 26.885 4.515 0.628 4.664 HC81 RAC 30 RAC HC82 2HC8 H 0 0 N N N -2.184 11.910 27.826 4.052 -1.076 4.447 HC82 RAC 31 RAC HC83 3HC8 H 0 0 N N N -1.707 13.323 26.920 4.118 0.013 3.042 HC83 RAC 32 RAC HC91 1HC9 H 0 0 N N N -0.319 13.843 30.483 1.049 1.600 5.132 HC91 RAC 33 RAC HC92 2HC9 H 0 0 N N N -1.253 12.284 30.154 2.419 1.210 6.200 HC92 RAC 34 RAC HC93 3HC9 H 0 0 N N N 0.585 12.430 30.276 2.648 2.323 4.830 HC93 RAC 35 RAC HN2 HN2 H 0 1 N N N -2.391 15.089 26.013 0.504 0.523 1.487 HN2 RAC 36 RAC H111 1H11 H 0 0 N N N -3.908 17.442 29.327 -2.028 -1.468 -1.530 H111 RAC 37 RAC H112 2H11 H 0 0 N N N -2.209 17.607 29.429 -2.609 0.211 -1.628 H112 RAC 38 RAC H13C CH13 H 0 0 N N N -3.874 14.211 29.479 -0.264 -2.260 -2.991 H13C RAC 39 RAC H14C CH14 H 0 0 N N N -4.094 12.923 31.533 0.878 -2.003 -5.153 H14C RAC 40 RAC H16C CH16 H 0 0 N N N -2.327 15.740 33.850 -0.521 2.044 -5.389 H16C RAC 41 RAC H17C CH17 H 0 0 N N N -1.897 17.277 31.818 -1.662 1.763 -3.229 H17C RAC 42 RAC HO4 HO4 H 0 1 N N N -4.119 11.435 34.400 1.319 1.479 -8.222 HO4 RAC 43 # 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 RAC C1 C2 DOUB Y N 1 RAC C1 C6 SING Y N 2 RAC C1 HC1 SING N N 3 RAC C2 C3 SING Y N 4 RAC C2 HC2 SING N N 5 RAC C3 C4 DOUB Y N 6 RAC C3 C7 SING N N 7 RAC C4 C5 SING Y N 8 RAC C4 N2 SING N N 9 RAC C5 C6 DOUB Y N 10 RAC C5 HC5 SING N N 11 RAC C6 HC6 SING N N 12 RAC C7 N1 SING N N 13 RAC C7 O1 DOUB N N 14 RAC N1 C8 SING N N 15 RAC N1 C9 SING N N 16 RAC C8 HC81 SING N N 17 RAC C8 HC82 SING N N 18 RAC C8 HC83 SING N N 19 RAC C9 HC91 SING N N 20 RAC C9 HC92 SING N N 21 RAC C9 HC93 SING N N 22 RAC N2 C10 SING N N 23 RAC N2 HN2 SING N N 24 RAC C10 O2 DOUB N N 25 RAC C10 O3 SING N N 26 RAC O3 C11 SING N N 27 RAC C11 C12 SING N N 28 RAC C11 H111 SING N N 29 RAC C11 H112 SING N N 30 RAC C12 C13 DOUB Y N 31 RAC C12 C17 SING Y N 32 RAC C13 C14 SING Y N 33 RAC C13 H13C SING N N 34 RAC C14 C15 DOUB Y N 35 RAC C14 H14C SING N N 36 RAC C15 C16 SING Y N 37 RAC C15 C18 SING N N 38 RAC C16 C17 DOUB Y N 39 RAC C16 H16C SING N N 40 RAC C17 H17C SING N N 41 RAC C18 O4 SING N N 42 RAC C18 O5 DOUB N N 43 RAC O4 HO4 SING N N 44 # 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 RAC SMILES ACDLabs 10.04 "O=C(N(C)C)c1ccccc1NC(=O)OCc2ccc(cc2)C(=O)O" RAC SMILES_CANONICAL CACTVS 3.341 "CN(C)C(=O)c1ccccc1NC(=O)OCc2ccc(cc2)C(O)=O" RAC SMILES CACTVS 3.341 "CN(C)C(=O)c1ccccc1NC(=O)OCc2ccc(cc2)C(O)=O" RAC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)C(=O)c1ccccc1NC(=O)OCc2ccc(cc2)C(=O)O" RAC SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)C(=O)c1ccccc1NC(=O)OCc2ccc(cc2)C(=O)O" RAC InChI InChI 1.03 "InChI=1S/C18H18N2O5/c1-20(2)16(21)14-5-3-4-6-15(14)19-18(24)25-11-12-7-9-13(10-8-12)17(22)23/h3-10H,11H2,1-2H3,(H,19,24)(H,22,23)" RAC InChIKey InChI 1.03 WBKIRHATIRDZAH-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 RAC "SYSTEMATIC NAME" ACDLabs 10.04 "4-[({[2-(dimethylcarbamoyl)phenyl]carbamoyl}oxy)methyl]benzoic acid" RAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[2-(dimethylcarbamoyl)phenyl]carbamoyloxymethyl]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 RAC "Create component" 2002-11-18 RCSB RAC "Modify descriptor" 2011-06-04 RCSB #