data_3N3 # _chem_comp.id 3N3 _chem_comp.name "(2S)-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 2010-05-25 _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 3N3 _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 3N45 _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 3N3 N1 N1 N 0 1 N N N 4.546 73.296 23.511 1.424 0.288 0.416 N1 3N3 1 3N3 C2 C2 C 0 1 N N S 5.747 73.019 22.698 2.813 0.711 0.615 C2 3N3 2 3N3 C4 C4 C 0 1 N N N 6.598 72.037 23.642 3.649 -0.570 0.465 C4 3N3 3 3N3 C7 C7 C 0 1 Y N N 5.634 71.701 24.787 2.636 -1.656 0.183 C7 3N3 4 3N3 C8 C8 C 0 1 Y N N 4.512 72.460 24.638 1.372 -1.087 0.169 C8 3N3 5 3N3 C9 C9 C 0 1 Y N N 3.440 72.384 25.550 0.265 -1.902 -0.074 C9 3N3 6 3N3 C11 C11 C 0 1 Y N N 3.573 71.469 26.616 0.431 -3.252 -0.296 C11 3N3 7 3N3 C13 C13 C 0 1 Y N N 4.736 70.677 26.756 1.696 -3.810 -0.281 C13 3N3 8 3N3 C15 C15 C 0 1 Y N N 5.799 70.793 25.840 2.797 -3.010 -0.040 C15 3N3 9 3N3 C17 C17 C 0 1 N N N 5.313 72.128 21.563 3.208 1.719 -0.433 C17 3N3 10 3N3 O18 O18 O 0 1 N N N 5.732 72.287 20.432 2.564 1.817 -1.451 O18 3N3 11 3N3 O19 O19 O 0 1 N N N 4.445 71.159 21.867 4.276 2.508 -0.236 O19 3N3 12 3N3 C21 C21 C 0 1 N N N 3.626 74.252 23.156 0.353 1.105 0.468 C21 3N3 13 3N3 O22 O22 O 0 1 N N N 3.716 74.930 22.132 0.502 2.290 0.690 O22 3N3 14 3N3 O23 O23 O 0 1 N N N 2.605 74.398 24.031 -0.883 0.607 0.274 O23 3N3 15 3N3 C24 C24 C 0 1 N N N 1.667 75.468 23.704 -1.990 1.544 0.345 C24 3N3 16 3N3 C27 C27 C 0 1 Y N N 2.199 76.894 23.959 -3.285 0.811 0.105 C27 3N3 17 3N3 C28 C28 C 0 1 Y N N 1.322 77.989 23.811 -3.775 0.677 -1.181 C28 3N3 18 3N3 C30 C30 C 0 1 Y N N 1.766 79.297 24.052 -4.963 0.005 -1.401 C30 3N3 19 3N3 C32 C32 C 0 1 Y N N 3.100 79.513 24.436 -5.660 -0.534 -0.335 C32 3N3 20 3N3 C34 C34 C 0 1 Y N N 3.982 78.429 24.574 -5.169 -0.401 0.950 C34 3N3 21 3N3 C36 C36 C 0 1 Y N N 3.535 77.119 24.337 -3.979 0.268 1.170 C36 3N3 22 3N3 H2 H2 H 0 1 N N N 6.259 73.929 22.353 2.941 1.132 1.612 H2 3N3 23 3N3 H4 H4 H 0 1 N N N 6.910 71.131 23.101 4.346 -0.474 -0.368 H4 3N3 24 3N3 H4A H4A H 0 1 N N N 7.508 72.529 24.015 4.188 -0.783 1.389 H4A 3N3 25 3N3 H9 H9 H 0 1 N N N 2.558 72.997 25.438 -0.726 -1.473 -0.088 H9 3N3 26 3N3 H11 H11 H 0 1 N N N 2.774 71.372 27.336 -0.430 -3.877 -0.483 H11 3N3 27 3N3 H13 H13 H 0 1 N N N 4.810 69.976 27.574 1.824 -4.869 -0.455 H13 3N3 28 3N3 H15 H15 H 0 1 N N N 6.701 70.208 25.945 3.786 -3.444 -0.028 H15 3N3 29 3N3 HO19 HO19 H 0 0 N N N 4.239 70.661 21.085 4.490 3.140 -0.937 HO19 3N3 30 3N3 H24 H24 H 0 1 N N N 1.425 75.387 22.634 -2.012 2.007 1.332 H24 3N3 31 3N3 H24A H24A H 0 0 N N N 0.770 75.329 24.325 -1.862 2.315 -0.415 H24A 3N3 32 3N3 H28 H28 H 0 1 N N N 0.299 77.818 23.509 -3.231 1.098 -2.013 H28 3N3 33 3N3 H30 H30 H 0 1 N N N 1.088 80.131 23.943 -5.346 -0.099 -2.405 H30 3N3 34 3N3 H32 H32 H 0 1 N N N 3.449 80.517 24.626 -6.588 -1.058 -0.507 H32 3N3 35 3N3 H34 H34 H 0 1 N N N 5.008 78.603 24.863 -5.714 -0.821 1.782 H34 3N3 36 3N3 H36 H36 H 0 1 N N N 4.215 76.287 24.445 -3.594 0.368 2.174 H36 3N3 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 3N3 C2 N1 SING N N 1 3N3 C21 N1 SING N N 2 3N3 N1 C8 SING N N 3 3N3 C17 C2 SING N N 4 3N3 C2 C4 SING N N 5 3N3 C2 H2 SING N N 6 3N3 C4 C7 SING N N 7 3N3 C4 H4 SING N N 8 3N3 C4 H4A SING N N 9 3N3 C8 C7 DOUB Y N 10 3N3 C7 C15 SING Y N 11 3N3 C8 C9 SING Y N 12 3N3 C9 C11 DOUB Y N 13 3N3 C9 H9 SING N N 14 3N3 C11 C13 SING Y N 15 3N3 C11 H11 SING N N 16 3N3 C15 C13 DOUB Y N 17 3N3 C13 H13 SING N N 18 3N3 C15 H15 SING N N 19 3N3 O18 C17 DOUB N N 20 3N3 C17 O19 SING N N 21 3N3 O19 HO19 SING N N 22 3N3 O22 C21 DOUB N N 23 3N3 C21 O23 SING N N 24 3N3 C24 O23 SING N N 25 3N3 C24 C27 SING N N 26 3N3 C24 H24 SING N N 27 3N3 C24 H24A SING N N 28 3N3 C28 C27 DOUB Y N 29 3N3 C27 C36 SING Y N 30 3N3 C28 C30 SING Y N 31 3N3 C28 H28 SING N N 32 3N3 C30 C32 DOUB Y N 33 3N3 C30 H30 SING N N 34 3N3 C32 C34 SING Y N 35 3N3 C32 H32 SING N N 36 3N3 C36 C34 DOUB Y N 37 3N3 C34 H34 SING N N 38 3N3 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 3N3 SMILES ACDLabs 12.01 "O=C(O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3" 3N3 SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@@H]1Cc2ccccc2N1C(=O)OCc3ccccc3" 3N3 SMILES CACTVS 3.370 "OC(=O)[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3" 3N3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COC(=O)N2c3ccccc3C[C@H]2C(=O)O" 3N3 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COC(=O)N2c3ccccc3CC2C(=O)O" 3N3 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-/m0/s1" 3N3 InChIKey InChI 1.03 BSOYWTITVKXHLM-HNNXBMFYSA-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 3N3 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid" 3N3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-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 3N3 "Create component" 2010-05-25 RCSB 3N3 "Modify aromatic_flag" 2011-06-04 RCSB 3N3 "Modify descriptor" 2011-06-04 RCSB #