data_DRS # _chem_comp.id DRS _chem_comp.name "(9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 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 2008-01-15 _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 362.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DRS _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 3BXS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 DRS CAA CAA C 0 1 N N N 9.917 -5.311 16.637 -2.214 3.631 0.330 CAA DRS 1 DRS CAX CAX C 0 1 N N N 8.747 -4.609 15.943 -0.824 3.391 -0.261 CAX DRS 2 DRS CAB CAB C 0 1 N N N 8.829 -3.085 16.054 0.176 4.355 0.380 CAB DRS 3 DRS CAZ CAZ C 0 1 N N S 7.364 -5.133 16.347 -0.393 1.949 0.017 CAZ DRS 4 DRS CAU CAU C 0 1 N N N 7.352 -6.188 17.455 -1.446 1.001 -0.494 CAU DRS 5 DRS OAE OAE O 0 1 N N N 7.422 -5.883 18.645 -2.137 1.297 -1.446 OAE DRS 6 DRS N N N 0 1 N N N 7.204 -7.432 17.010 -1.606 -0.203 0.140 N DRS 7 DRS CA CA C 0 1 N N S 7.118 -8.600 17.896 -2.682 -1.057 -0.424 CA DRS 8 DRS C C C 0 1 N N N 8.250 -9.568 17.541 -3.955 -0.850 0.356 C DRS 9 DRS OXT OXT O 0 1 N N N 8.284 -10.098 16.432 -3.913 -0.383 1.469 OXT DRS 10 DRS O O O 0 1 N N N 9.150 -9.804 18.345 -5.137 -1.185 -0.187 O DRS 11 DRS CB CB C 0 1 N N N 5.765 -9.272 17.644 -2.242 -2.519 -0.314 CB DRS 12 DRS CG CG C 0 1 Y N N 4.640 -8.245 17.478 -0.745 -2.575 -0.143 CG DRS 13 DRS CD2 CD2 C 0 1 Y N N 3.955 -8.159 16.269 -0.181 -2.308 1.090 CD2 DRS 14 DRS CE2 CE2 C 0 1 Y N N 2.948 -7.212 16.100 1.191 -2.351 1.248 CE2 DRS 15 DRS CD1 CD1 C 0 1 Y N N 4.314 -7.380 18.518 0.061 -2.890 -1.221 CD1 DRS 16 DRS CE1 CE1 C 0 1 Y N N 3.309 -6.431 18.345 1.433 -2.935 -1.069 CE1 DRS 17 DRS CZ CZ C 0 1 Y N N 2.621 -6.344 17.139 2.003 -2.662 0.167 CZ DRS 18 DRS OH OH O 0 1 N N N 1.623 -5.422 17.026 3.353 -2.696 0.316 OH DRS 19 DRS CAM CAM C 0 1 N N N 1.429 -4.856 15.719 3.993 -1.481 0.712 CAM DRS 20 DRS CAK CAK C 0 1 N N N 2.662 -4.036 15.335 3.944 -0.478 -0.443 CAK DRS 21 DRS CAL CAL C 0 1 N N N 3.175 -3.274 16.558 4.149 0.937 0.102 CAL DRS 22 DRS CAN CAN C 0 1 N N N 4.518 -2.600 16.275 3.342 1.928 -0.739 CAN DRS 23 DRS CAS CAS C 0 1 N N N 5.557 -3.600 15.767 2.004 2.167 -0.089 CAS DRS 24 DRS OAC OAC O 0 1 N N N 5.563 -3.947 14.586 1.928 2.794 0.947 OAC DRS 25 DRS NAP NAP N 0 1 N N N 6.400 -4.073 16.681 0.881 1.671 -0.679 NAP DRS 26 DRS HAA HAA H 0 1 N N N 10.727 -5.479 15.912 -2.521 4.658 0.132 HAA DRS 27 DRS HAAA HAAA H 0 0 N N N 10.287 -4.681 17.459 -2.927 2.944 -0.127 HAAA DRS 28 DRS HAAB HAAB H 0 0 N N N 9.578 -6.277 17.039 -2.185 3.462 1.406 HAAB DRS 29 DRS HAX HAX H 0 1 N N N 8.860 -4.872 14.881 -0.853 3.560 -1.338 HAX DRS 30 DRS HAB HAB H 0 1 N N N 8.849 -2.795 17.115 0.307 4.097 1.431 HAB DRS 31 DRS HABA HABA H 0 0 N N N 9.746 -2.730 15.560 1.135 4.279 -0.134 HABA DRS 32 DRS HABB HABB H 0 0 N N N 7.952 -2.634 15.567 -0.199 5.375 0.300 HABB DRS 33 DRS HAZ HAZ H 0 1 N N N 7.043 -5.634 15.422 -0.264 1.808 1.090 HAZ DRS 34 DRS HN HN H 0 1 N N N 7.148 -7.580 16.023 -1.061 -0.475 0.894 HN DRS 35 DRS HA HA H 0 1 N N N 7.208 -8.309 18.953 -2.846 -0.799 -1.470 HA DRS 36 DRS HO HO H 0 1 N N N 9.776 -10.402 17.954 -5.926 -1.034 0.352 HO DRS 37 DRS HB HB H 0 1 N N N 5.835 -9.870 16.723 -2.724 -2.981 0.547 HB DRS 38 DRS HBA HBA H 0 1 N N N 5.528 -9.902 18.514 -2.525 -3.053 -1.221 HBA DRS 39 DRS HD2 HD2 H 0 1 N N N 4.205 -8.829 15.460 -0.813 -2.066 1.932 HD2 DRS 40 DRS HE2 HE2 H 0 1 N N N 2.419 -7.150 15.160 1.631 -2.143 2.212 HE2 DRS 41 DRS HD1 HD1 H 0 1 N N N 4.840 -7.444 19.459 -0.382 -3.102 -2.183 HD1 DRS 42 DRS HE1 HE1 H 0 1 N N N 3.062 -5.758 19.153 2.063 -3.183 -1.911 HE1 DRS 43 DRS HAM HAM H 0 1 N N N 1.282 -5.664 14.987 3.477 -1.064 1.577 HAM DRS 44 DRS HAMA HAMA H 0 0 N N N 0.542 -4.206 15.727 5.031 -1.685 0.972 HAMA DRS 45 DRS HAK HAK H 0 1 N N N 3.450 -4.710 14.968 4.733 -0.709 -1.158 HAK DRS 46 DRS HAKA HAKA H 0 0 N N N 2.392 -3.319 14.546 2.975 -0.540 -0.937 HAKA DRS 47 DRS HAL HAL H 0 1 N N N 2.440 -2.501 16.828 3.811 0.980 1.138 HAL DRS 48 DRS HALA HALA H 0 0 N N N 3.314 -3.992 17.380 5.207 1.196 0.054 HALA DRS 49 DRS HAN HAN H 0 1 N N N 4.370 -1.825 15.509 3.885 2.871 -0.810 HAN DRS 50 DRS HANA HANA H 0 0 N N N 4.890 -2.165 17.215 3.192 1.519 -1.738 HANA DRS 51 DRS HNAP HNAP H 0 0 N N N 6.378 -3.702 17.609 0.915 1.164 -1.506 HNAP DRS 52 # 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 DRS CAA CAX SING N N 1 DRS CAX CAB SING N N 2 DRS CAX CAZ SING N N 3 DRS CAZ CAU SING N N 4 DRS CAZ NAP SING N N 5 DRS CAU OAE DOUB N N 6 DRS CAU N SING N N 7 DRS N CA SING N N 8 DRS CA C SING N N 9 DRS CA CB SING N N 10 DRS C OXT DOUB N N 11 DRS C O SING N N 12 DRS CB CG SING N N 13 DRS CG CD2 DOUB Y N 14 DRS CG CD1 SING Y N 15 DRS CD2 CE2 SING Y N 16 DRS CE2 CZ DOUB Y N 17 DRS CD1 CE1 DOUB Y N 18 DRS CE1 CZ SING Y N 19 DRS CZ OH SING N N 20 DRS OH CAM SING N N 21 DRS CAM CAK SING N N 22 DRS CAK CAL SING N N 23 DRS CAL CAN SING N N 24 DRS CAN CAS SING N N 25 DRS CAS OAC DOUB N N 26 DRS CAS NAP SING N N 27 DRS CAA HAA SING N N 28 DRS CAA HAAA SING N N 29 DRS CAA HAAB SING N N 30 DRS CAX HAX SING N N 31 DRS CAB HAB SING N N 32 DRS CAB HABA SING N N 33 DRS CAB HABB SING N N 34 DRS CAZ HAZ SING N N 35 DRS N HN SING N N 36 DRS CA HA SING N N 37 DRS O HO SING N N 38 DRS CB HB SING N N 39 DRS CB HBA SING N N 40 DRS CD2 HD2 SING N N 41 DRS CE2 HE2 SING N N 42 DRS CD1 HD1 SING N N 43 DRS CE1 HE1 SING N N 44 DRS CAM HAM SING N N 45 DRS CAM HAMA SING N N 46 DRS CAK HAK SING N N 47 DRS CAK HAKA SING N N 48 DRS CAL HAL SING N N 49 DRS CAL HALA SING N N 50 DRS CAN HAN SING N N 51 DRS CAN HANA SING N N 52 DRS NAP HNAP SING N N 53 # 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 DRS SMILES ACDLabs 10.04 "O=C(O)C2NC(=O)C(NC(=O)CCCCOc1ccc(cc1)C2)C(C)C" DRS SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@@H]1NC(=O)CCCCOc2ccc(C[C@H](NC1=O)C(O)=O)cc2" DRS SMILES CACTVS 3.341 "CC(C)[CH]1NC(=O)CCCCOc2ccc(C[CH](NC1=O)C(O)=O)cc2" DRS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(cc2)OCCCCC(=O)N1)C(=O)O" DRS SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C1C(=O)NC(Cc2ccc(cc2)OCCCCC(=O)N1)C(=O)O" DRS InChI InChI 1.03 "InChI=1S/C19H26N2O5/c1-12(2)17-18(23)20-15(19(24)25)11-13-6-8-14(9-7-13)26-10-4-3-5-16(22)21-17/h6-9,12,15,17H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1" DRS InChIKey InChI 1.03 RRAAROKJUVKWAF-RDJZCZTQSA-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 DRS "SYSTEMATIC NAME" ACDLabs 10.04 "(9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid" DRS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,6S)-5,8-dioxo-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(17),14(18),15-triene-3-carboxylic 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 DRS "Create component" 2008-01-15 PDBJ DRS "Modify aromatic_flag" 2011-06-04 RCSB DRS "Modify descriptor" 2011-06-04 RCSB #