data_RA2 # _chem_comp.id RA2 _chem_comp.name "1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 N2 O5" _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 350.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RA2 _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 1B9V _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 RA2 C1 C1 C 0 1 Y N N 33.875 -9.412 65.071 -2.153 -0.331 -0.622 C1 RA2 1 RA2 C2 C2 C 0 1 Y N N 32.683 -9.185 64.326 -0.960 -0.319 0.091 C2 RA2 2 RA2 C3 C3 C 0 1 Y N N 31.636 -10.166 64.369 0.250 -0.110 -0.572 C3 RA2 3 RA2 C4 C4 C 0 1 Y N N 31.814 -11.338 65.141 0.264 0.072 -1.942 C4 RA2 4 RA2 C5 C5 C 0 1 Y N N 32.994 -11.571 65.873 -0.935 0.054 -2.659 C5 RA2 5 RA2 C6 C6 C 0 1 Y N N 34.031 -10.598 65.842 -2.144 -0.149 -1.987 C6 RA2 6 RA2 C10 C10 C 0 1 N N N 33.134 -12.825 66.653 -0.926 0.250 -4.120 C10 RA2 7 RA2 N11 N11 N 0 1 N N N 32.521 -8.031 63.549 -0.975 -0.504 1.475 N11 RA2 8 RA2 N12 N12 N 0 1 N N N 30.484 -9.933 63.641 1.449 -0.093 0.148 N12 RA2 9 RA2 C13 C13 C 0 1 N N N 29.184 -10.630 63.759 2.720 0.119 -0.548 C13 RA2 10 RA2 C14 C14 C 0 1 N N N 29.216 -11.921 62.888 3.706 0.818 0.390 C14 RA2 11 RA2 C15 C15 C 0 1 N N N 27.949 -12.778 62.919 3.129 2.168 0.822 C15 RA2 12 RA2 C21 C21 C 0 1 N N N 28.061 -9.649 63.334 3.297 -1.229 -0.980 C21 RA2 13 RA2 C23 C23 C 0 1 N N N 27.765 -8.532 64.344 2.312 -1.929 -1.918 C23 RA2 14 RA2 C29 C29 C 0 1 N N N 33.066 -7.796 62.159 -1.084 0.582 2.454 C29 RA2 15 RA2 C30 C30 C 0 1 N N N 32.096 -6.703 61.667 -1.497 -0.098 3.779 C30 RA2 16 RA2 C31 C31 C 0 1 N N N 31.778 -5.877 62.921 -0.942 -1.528 3.583 C31 RA2 17 RA2 C32 C32 C 0 1 N N N 31.797 -6.954 63.998 -0.884 -1.700 2.081 C32 RA2 18 RA2 O37 O37 O 0 1 N N N 31.230 -6.841 65.077 -0.772 -2.763 1.507 O37 RA2 19 RA2 C38 C38 C 0 1 N N N 33.029 -9.075 61.249 0.260 1.293 2.622 C38 RA2 20 RA2 O39 O39 O 0 1 N N N 31.702 -9.488 60.929 1.253 0.346 3.022 O39 RA2 21 RA2 C42 C42 C 0 1 N N N 34.515 -7.210 62.145 -2.158 1.578 2.013 C42 RA2 22 RA2 O43 O43 O 0 1 N N N 35.115 -7.197 63.435 -1.776 2.173 0.772 O43 RA2 23 RA2 O49 O49 O 0 1 N N N 32.078 -13.676 66.593 -2.083 0.232 -4.810 O49 RA2 24 RA2 O50 O50 O 0 1 N N N 34.115 -13.070 67.285 0.125 0.427 -4.703 O50 RA2 25 RA2 H1 H1 H 0 1 N N N 34.684 -8.662 65.050 -3.088 -0.487 -0.105 H1 RA2 26 RA2 H4 H4 H 0 1 N N N 31.009 -12.091 65.173 1.200 0.230 -2.458 H4 RA2 27 RA2 H6 H6 H 0 1 N N N 34.957 -10.763 66.416 -3.072 -0.163 -2.539 H6 RA2 28 RA2 H12 H12 H 0 1 N N N 30.753 -10.010 62.660 1.439 -0.222 1.110 H12 RA2 29 RA2 H13 H13 H 0 1 N N N 28.983 -10.946 64.809 2.553 0.741 -1.427 H13 RA2 30 RA2 H141 1H14 H 0 0 N N N 29.472 -11.661 61.834 4.651 0.977 -0.128 H141 RA2 31 RA2 H142 2H14 H 0 0 N N N 30.100 -12.541 63.162 3.873 0.197 1.269 H142 RA2 32 RA2 H151 1H15 H 0 0 N N N 27.971 -13.702 62.295 3.831 2.666 1.491 H151 RA2 33 RA2 H152 2H15 H 0 0 N N N 27.692 -13.037 63.972 2.961 2.790 -0.057 H152 RA2 34 RA2 H153 3H15 H 0 0 N N N 27.064 -12.157 62.644 2.183 2.010 1.341 H153 RA2 35 RA2 H211 1H21 H 0 0 N N N 28.286 -9.214 62.332 4.243 -1.071 -1.498 H211 RA2 36 RA2 H212 2H21 H 0 0 N N N 27.127 -10.210 63.094 3.465 -1.851 -0.100 H212 RA2 37 RA2 H231 1H23 H 0 0 N N N 26.957 -7.826 64.038 2.723 -2.890 -2.226 H231 RA2 38 RA2 H232 2H23 H 0 0 N N N 27.539 -8.967 65.345 1.366 -2.087 -1.400 H232 RA2 39 RA2 H233 3H23 H 0 0 N N N 28.698 -7.970 64.583 2.144 -1.307 -2.798 H233 RA2 40 RA2 H301 1H30 H 0 0 N N N 32.484 -6.101 60.812 -2.581 -0.113 3.893 H301 RA2 41 RA2 H302 2H30 H 0 0 N N N 31.195 -7.097 61.141 -1.024 0.389 4.631 H302 RA2 42 RA2 H311 1H31 H 0 0 N N N 32.451 -5.007 63.103 -1.614 -2.263 4.025 H311 RA2 43 RA2 H312 2H31 H 0 0 N N N 30.844 -5.270 62.869 0.054 -1.613 4.015 H312 RA2 44 RA2 H381 1H38 H 0 0 N N N 33.634 -8.924 60.324 0.552 1.747 1.674 H381 RA2 45 RA2 H282 2H28 H 0 0 N N N 33.606 -9.909 61.710 0.169 2.068 3.383 H282 RA2 46 RA2 H39 H39 H 0 1 N N N 31.679 -10.261 60.378 2.082 0.833 3.115 H39 RA2 47 RA2 H421 1H42 H 0 0 N N N 35.157 -7.749 61.410 -3.108 1.057 1.889 H421 RA2 48 RA2 H422 2H42 H 0 0 N N N 34.530 -6.193 61.686 -2.267 2.355 2.770 H422 RA2 49 RA2 H43 H43 H 0 1 N N N 35.995 -6.840 63.426 -2.478 2.792 0.530 H43 RA2 50 RA2 H49 H49 H 0 1 N N N 32.167 -14.479 67.092 -2.077 0.361 -5.768 H49 RA2 51 # 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 RA2 C1 C2 DOUB Y N 1 RA2 C1 C6 SING Y N 2 RA2 C1 H1 SING N N 3 RA2 C2 C3 SING Y N 4 RA2 C2 N11 SING N N 5 RA2 C3 C4 DOUB Y N 6 RA2 C3 N12 SING N N 7 RA2 C4 C5 SING Y N 8 RA2 C4 H4 SING N N 9 RA2 C5 C6 DOUB Y N 10 RA2 C5 C10 SING N N 11 RA2 C6 H6 SING N N 12 RA2 C10 O49 SING N N 13 RA2 C10 O50 DOUB N N 14 RA2 N11 C29 SING N N 15 RA2 N11 C32 SING N N 16 RA2 N12 C13 SING N N 17 RA2 N12 H12 SING N N 18 RA2 C13 C14 SING N N 19 RA2 C13 C21 SING N N 20 RA2 C13 H13 SING N N 21 RA2 C14 C15 SING N N 22 RA2 C14 H141 SING N N 23 RA2 C14 H142 SING N N 24 RA2 C15 H151 SING N N 25 RA2 C15 H152 SING N N 26 RA2 C15 H153 SING N N 27 RA2 C21 C23 SING N N 28 RA2 C21 H211 SING N N 29 RA2 C21 H212 SING N N 30 RA2 C23 H231 SING N N 31 RA2 C23 H232 SING N N 32 RA2 C23 H233 SING N N 33 RA2 C29 C30 SING N N 34 RA2 C29 C38 SING N N 35 RA2 C29 C42 SING N N 36 RA2 C30 C31 SING N N 37 RA2 C30 H301 SING N N 38 RA2 C30 H302 SING N N 39 RA2 C31 C32 SING N N 40 RA2 C31 H311 SING N N 41 RA2 C31 H312 SING N N 42 RA2 C32 O37 DOUB N N 43 RA2 C38 O39 SING N N 44 RA2 C38 H381 SING N N 45 RA2 C38 H282 SING N N 46 RA2 O39 H39 SING N N 47 RA2 C42 O43 SING N N 48 RA2 C42 H421 SING N N 49 RA2 C42 H422 SING N N 50 RA2 O43 H43 SING N N 51 RA2 O49 H49 SING N N 52 # 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 RA2 SMILES ACDLabs 10.04 "O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CO)CO)NC(CC)CC" RA2 SMILES_CANONICAL CACTVS 3.341 "CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O" RA2 SMILES CACTVS 3.341 "CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O" RA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(=O)O" RA2 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(=O)O" RA2 InChI InChI 1.03 "InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)" RA2 InChIKey InChI 1.03 BNIJJJRESBVRNB-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 RA2 "SYSTEMATIC NAME" ACDLabs 10.04 "4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid" RA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[2,2-bis(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-3-(pentan-3-ylamino)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 RA2 "Create component" 1999-07-08 EBI RA2 "Modify descriptor" 2011-06-04 RCSB #