data_3N5 # _chem_comp.id 3N5 _chem_comp.name "(2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-26 _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 297.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3N5 _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 3N46 _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 3N5 N1 N1 N 0 1 N N N 3.083 75.743 25.572 1.424 0.288 -0.421 N1 3N5 1 3N5 C2 C2 C 0 1 N N R 4.517 75.963 25.570 2.813 0.713 -0.615 C2 3N5 2 3N5 C4 C4 C 0 1 N N N 4.672 77.546 25.614 3.651 -0.567 -0.465 C4 3N5 3 3N5 C7 C7 C 0 1 Y N N 3.244 78.022 25.493 2.638 -1.655 -0.188 C7 3N5 4 3N5 C8 C8 C 0 1 Y N N 2.409 76.937 25.488 1.374 -1.087 -0.171 C8 3N5 5 3N5 C9 C9 C 0 1 Y N N 1.011 77.057 25.408 0.268 -1.902 0.075 C9 3N5 6 3N5 C11 C11 C 0 1 Y N N 0.483 78.359 25.306 0.435 -3.251 0.301 C11 3N5 7 3N5 C13 C13 C 0 1 Y N N 1.345 79.482 25.284 1.701 -3.808 0.287 C13 3N5 8 3N5 C15 C15 C 0 1 Y N N 2.750 79.325 25.397 2.800 -3.009 0.034 C15 3N5 9 3N5 C17 C17 C 0 1 N N N 5.059 75.370 24.260 3.204 1.720 0.435 C17 3N5 10 3N5 O18 O18 O 0 1 N N N 4.356 75.227 23.264 2.556 1.815 1.451 O18 3N5 11 3N5 O19 O19 O 0 1 N N N 6.339 74.998 24.268 4.271 2.511 0.243 O19 3N5 12 3N5 C21 C21 C 0 1 N N N 2.511 74.491 25.633 0.353 1.104 -0.471 C21 3N5 13 3N5 O22 O22 O 0 1 N N N 1.304 74.276 25.561 0.502 2.290 -0.690 O22 3N5 14 3N5 O23 O23 O 0 1 N N N 3.447 73.498 25.787 -0.883 0.605 -0.277 O23 3N5 15 3N5 C24 C24 C 0 1 N N N 2.888 72.179 25.982 -1.990 1.542 -0.344 C24 3N5 16 3N5 C27 C27 C 0 1 Y N N 4.020 71.164 25.858 -3.284 0.809 -0.105 C27 3N5 17 3N5 C28 C28 C 0 1 Y N N 5.175 71.279 26.653 -3.776 0.677 1.181 C28 3N5 18 3N5 C30 C30 C 0 1 Y N N 6.226 70.356 26.516 -4.963 0.003 1.401 C30 3N5 19 3N5 C32 C32 C 0 1 Y N N 6.112 69.298 25.585 -5.658 -0.538 0.336 C32 3N5 20 3N5 C34 C34 C 0 1 Y N N 4.943 69.165 24.794 -5.166 -0.407 -0.950 C34 3N5 21 3N5 C36 C36 C 0 1 Y N N 3.900 70.109 24.931 -3.983 0.272 -1.170 C36 3N5 22 3N5 H2 H2 H 0 1 N N N 5.063 75.499 26.405 2.944 1.135 -1.612 H2 3N5 23 3N5 H4 H4 H 0 1 N N N 5.138 77.885 26.551 4.192 -0.778 -1.387 H4 3N5 24 3N5 H4A H4A H 0 1 N N N 5.298 77.918 24.790 4.346 -0.471 0.369 H4A 3N5 25 3N5 H9 H9 H 0 1 N N N 0.369 76.189 25.424 -0.724 -1.473 0.087 H9 3N5 26 3N5 H11 H11 H 0 1 N N N -0.586 78.501 25.244 -0.426 -3.876 0.491 H11 3N5 27 3N5 H13 H13 H 0 1 N N N 0.927 80.472 25.180 1.829 -4.865 0.465 H13 3N5 28 3N5 H15 H15 H 0 1 N N N 3.411 80.179 25.408 3.789 -3.442 0.022 H15 3N5 29 3N5 HO19 HO19 H 0 0 N N N 6.569 74.634 23.421 4.483 3.141 0.946 HO19 3N5 30 3N5 H24 H24 H 0 1 N N N 2.429 72.109 26.979 -1.862 2.312 0.417 H24 3N5 31 3N5 H24A H24A H 0 0 N N N 2.120 71.980 25.220 -2.013 2.007 -1.330 H24A 3N5 32 3N5 H28 H28 H 0 1 N N N 5.254 72.081 27.372 -3.233 1.100 2.013 H28 3N5 33 3N5 H30 H30 H 0 1 N N N 7.117 70.454 27.119 -5.347 -0.100 2.405 H30 3N5 34 3N5 H32 H32 H 0 1 N N N 6.919 68.588 25.476 -6.585 -1.065 0.508 H32 3N5 35 3N5 H34 H34 H 0 1 N N N 4.850 68.349 24.093 -5.709 -0.830 -1.781 H34 3N5 36 3N5 H36 H36 H 0 1 N N N 3.010 70.022 24.325 -3.598 0.375 -2.174 H36 3N5 37 # 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 3N5 C8 N1 SING N N 1 3N5 C2 N1 SING N N 2 3N5 N1 C21 SING N N 3 3N5 C17 C2 SING N N 4 3N5 C2 C4 SING N N 5 3N5 C2 H2 SING N N 6 3N5 C7 C4 SING N N 7 3N5 C4 H4 SING N N 8 3N5 C4 H4A SING N N 9 3N5 C15 C7 DOUB Y N 10 3N5 C8 C7 SING Y N 11 3N5 C9 C8 DOUB Y N 12 3N5 C11 C9 SING Y N 13 3N5 C9 H9 SING N N 14 3N5 C13 C11 DOUB Y N 15 3N5 C11 H11 SING N N 16 3N5 C13 C15 SING Y N 17 3N5 C13 H13 SING N N 18 3N5 C15 H15 SING N N 19 3N5 O18 C17 DOUB N N 20 3N5 C17 O19 SING N N 21 3N5 O19 HO19 SING N N 22 3N5 O22 C21 DOUB N N 23 3N5 C21 O23 SING N N 24 3N5 O23 C24 SING N N 25 3N5 C27 C24 SING N N 26 3N5 C24 H24 SING N N 27 3N5 C24 H24A SING N N 28 3N5 C36 C27 DOUB Y N 29 3N5 C27 C28 SING Y N 30 3N5 C30 C28 DOUB Y N 31 3N5 C28 H28 SING N N 32 3N5 C32 C30 SING Y N 33 3N5 C30 H30 SING N N 34 3N5 C34 C32 DOUB Y N 35 3N5 C32 H32 SING N N 36 3N5 C34 C36 SING Y N 37 3N5 C34 H34 SING N N 38 3N5 C36 H36 SING N N 39 # 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 3N5 SMILES ACDLabs 12.01 "O=C(O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3" 3N5 SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@H]1Cc2ccccc2N1C(=O)OCc3ccccc3" 3N5 SMILES CACTVS 3.370 "OC(=O)[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3" 3N5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COC(=O)N2c3ccccc3C[C@@H]2C(=O)O" 3N5 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COC(=O)N2c3ccccc3CC2C(=O)O" 3N5 InChI InChI 1.03 "InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)/t15-/m1/s1" 3N5 InChIKey InChI 1.03 BSOYWTITVKXHLM-OAHLLOKOSA-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 3N5 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid" 3N5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-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 3N5 "Create component" 2010-05-26 RCSB 3N5 "Modify aromatic_flag" 2011-06-04 RCSB 3N5 "Modify descriptor" 2011-06-04 RCSB #