data_09A # _chem_comp.id 09A _chem_comp.name ;benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-01 _chem_comp.pdbx_modified_date 2012-04-13 _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 322.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 09A _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 3UDM _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 09A C22 C22 C 0 1 Y N N 16.861 41.579 43.226 6.311 1.944 -0.593 C22 09A 1 09A C5 C5 C 0 1 Y N N 26.516 37.500 40.188 -3.484 2.849 1.222 C5 09A 2 09A C21 C21 C 0 1 Y N N 17.439 40.839 44.238 5.607 1.400 -1.651 C21 09A 3 09A C23 C23 C 0 1 Y N N 16.680 41.004 41.984 6.098 1.478 0.691 C23 09A 4 09A C8 C8 C 0 1 Y N N 27.076 37.609 41.447 -4.526 3.022 0.329 C8 09A 5 09A C3 C3 C 0 1 Y N N 25.198 37.114 40.027 -2.734 1.687 1.189 C3 09A 6 09A C20 C20 C 0 1 Y N N 17.837 39.535 44.004 4.686 0.394 -1.424 C20 09A 7 09A C24 C24 C 0 1 Y N N 17.079 39.700 41.755 5.182 0.468 0.917 C24 09A 8 09A C6 C6 C 0 1 Y N N 26.339 37.330 42.577 -4.823 2.039 -0.592 C6 09A 9 09A C1 C1 C 0 1 Y N N 24.459 36.839 41.156 -3.024 0.705 0.269 C1 09A 10 09A C19 C19 C 0 1 Y N N 17.663 38.953 42.764 4.469 -0.068 -0.140 C19 09A 11 09A C17 C17 C 0 1 Y N N 25.030 36.945 42.391 -4.076 0.863 -0.629 C17 09A 12 09A C14 C14 C 0 1 N N N 22.907 36.291 42.794 -3.241 -1.183 -1.174 C14 09A 13 09A C9 C9 C 0 1 N N N 19.773 36.475 41.199 1.159 -1.442 0.618 C9 09A 14 09A C4 C4 C 0 1 N N N 22.041 37.471 40.893 -0.943 -0.522 -0.411 C4 09A 15 09A C13 C13 C 0 1 N N N 22.715 35.142 40.562 -2.481 -1.566 1.187 C13 09A 16 09A C7 C7 C 0 1 N N R 20.895 36.752 40.227 -0.222 -0.914 0.906 C7 09A 17 09A C2 C2 C 0 1 N N S 23.040 36.418 41.294 -2.428 -0.641 -0.031 C2 09A 18 09A C18 C18 C 0 1 N N N 18.104 37.541 42.509 3.471 -1.169 0.107 C18 09A 19 09A N16 N16 N 0 1 N N N 24.111 36.612 43.375 -4.175 -0.255 -1.459 N16 09A 20 09A N10 N10 N 0 1 N N N 21.489 35.461 39.790 -1.087 -1.985 1.465 N10 09A 21 09A O15 O15 O 0 1 N N N 21.875 36.022 43.386 -3.088 -2.250 -1.730 O15 09A 22 09A O12 O12 O 0 1 N N N 19.363 35.351 41.439 1.360 -2.634 0.605 O12 09A 23 09A O11 O11 O 0 1 N N N 19.287 37.642 41.714 2.167 -0.590 0.376 O11 09A 24 09A H1 H1 H 0 1 N N N 16.553 42.599 43.404 7.030 2.730 -0.771 H1 09A 25 09A H2 H2 H 0 1 N N N 27.116 37.719 39.318 -3.254 3.622 1.941 H2 09A 26 09A H3 H3 H 0 1 N N N 17.581 41.279 45.214 5.776 1.760 -2.655 H3 09A 27 09A H4 H4 H 0 1 N N N 16.225 41.575 41.188 6.648 1.904 1.517 H4 09A 28 09A H5 H5 H 0 1 N N N 28.106 37.917 41.546 -5.109 3.930 0.353 H5 09A 29 09A H6 H6 H 0 1 N N N 24.760 37.031 39.043 -1.920 1.550 1.886 H6 09A 30 09A H7 H7 H 0 1 N N N 18.290 38.965 44.802 4.136 -0.031 -2.251 H7 09A 31 09A H8 H8 H 0 1 N N N 16.934 39.260 40.780 5.017 0.104 1.920 H8 09A 32 09A H9 H9 H 0 1 N N N 26.769 37.410 43.565 -5.638 2.181 -1.286 H9 09A 33 09A H10 H10 H 0 1 N N N 22.499 38.189 40.197 -0.698 0.501 -0.696 H10 09A 34 09A H11 H11 H 0 1 N N N 21.687 38.020 41.778 -0.693 -1.216 -1.213 H11 09A 35 09A H12 H12 H 0 1 N N N 22.538 34.314 41.265 -2.888 -1.031 2.045 H12 09A 36 09A H13 H13 H 0 1 N N N 23.538 34.845 39.896 -3.096 -2.439 0.966 H13 09A 37 09A H14 H14 H 0 1 N N N 20.464 37.347 39.408 -0.173 -0.063 1.585 H14 09A 38 09A H15 H15 H 0 1 N N N 17.323 36.979 41.975 3.409 -1.808 -0.775 H15 09A 39 09A H16 H16 H 0 1 N N N 18.314 37.022 43.456 3.789 -1.763 0.964 H16 09A 40 09A H17 H17 H 0 1 N N N 24.296 36.606 44.358 -4.841 -0.354 -2.157 H17 09A 41 09A H18 H18 H 0 1 N N N 20.819 34.732 39.932 -0.885 -2.875 1.035 H18 09A 42 # 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 09A N10 C7 SING N N 1 09A N10 C13 SING N N 2 09A C3 C5 DOUB Y N 3 09A C3 C1 SING Y N 4 09A C5 C8 SING Y N 5 09A C7 C4 SING N N 6 09A C7 C9 SING N N 7 09A C13 C2 SING N N 8 09A C4 C2 SING N N 9 09A C1 C2 SING N N 10 09A C1 C17 DOUB Y N 11 09A C9 O12 DOUB N N 12 09A C9 O11 SING N N 13 09A C2 C14 SING N N 14 09A C8 C6 DOUB Y N 15 09A O11 C18 SING N N 16 09A C24 C23 DOUB Y N 17 09A C24 C19 SING Y N 18 09A C23 C22 SING Y N 19 09A C17 C6 SING Y N 20 09A C17 N16 SING N N 21 09A C18 C19 SING N N 22 09A C19 C20 DOUB Y N 23 09A C14 N16 SING N N 24 09A C14 O15 DOUB N N 25 09A C22 C21 DOUB Y N 26 09A C20 C21 SING Y N 27 09A C22 H1 SING N N 28 09A C5 H2 SING N N 29 09A C21 H3 SING N N 30 09A C23 H4 SING N N 31 09A C8 H5 SING N N 32 09A C3 H6 SING N N 33 09A C20 H7 SING N N 34 09A C24 H8 SING N N 35 09A C6 H9 SING N N 36 09A C4 H10 SING N N 37 09A C4 H11 SING N N 38 09A C13 H12 SING N N 39 09A C13 H13 SING N N 40 09A C7 H14 SING N N 41 09A C18 H15 SING N N 42 09A C18 H16 SING N N 43 09A N16 H17 SING N N 44 09A N10 H18 SING N N 45 # 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 09A SMILES ACDLabs 12.01 "O=C(OCc1ccccc1)C4NCC2(c3c(NC2=O)cccc3)C4" 09A InChI InChI 1.03 "InChI=1S/C19H18N2O3/c22-17(24-11-13-6-2-1-3-7-13)16-10-19(12-20-16)14-8-4-5-9-15(14)21-18(19)23/h1-9,16,20H,10-12H2,(H,21,23)/t16-,19-/m1/s1" 09A InChIKey InChI 1.03 WDDNNMQSTPFSMZ-VQIMIIECSA-N 09A SMILES_CANONICAL CACTVS 3.370 "O=C(OCc1ccccc1)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34" 09A SMILES CACTVS 3.370 "O=C(OCc1ccccc1)[CH]2C[C]3(CN2)C(=O)Nc4ccccc34" 09A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)COC(=O)[C@H]2C[C@@]3(CN2)c4ccccc4NC3=O" 09A SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)COC(=O)C2CC3(CN2)c4ccccc4NC3=O" # 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 09A "SYSTEMATIC NAME" ACDLabs 12.01 ;benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate ; 09A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 ;(phenylmethyl) (2'R,3S)-2-oxidanylidenespiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 09A "Create component" 2011-11-01 RCSB #