data_2T7 # _chem_comp.id 2T7 _chem_comp.name "[1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-27 _chem_comp.pdbx_modified_date 2014-02-28 _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 340.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2T7 _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 4OK6 _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 2T7 O25 O25 O 0 1 N N N -19.676 -29.779 26.492 -4.474 -2.238 -0.244 O25 2T7 1 2T7 N23 N23 N 1 1 N N N -18.630 -29.824 27.121 -4.647 -1.167 0.309 N23 2T7 2 2T7 O24 O24 O -1 1 N N N -17.840 -28.879 27.061 -5.628 -0.996 1.010 O24 2T7 3 2T7 C20 C20 C 0 1 Y N N -18.337 -31.024 27.954 -3.662 -0.076 0.134 C20 2T7 4 2T7 C21 C21 C 0 1 Y N N -17.165 -31.747 27.785 -3.857 1.137 0.768 C21 2T7 5 2T7 C18 C18 C 0 1 Y N N -16.898 -32.857 28.575 -2.940 2.158 0.606 C18 2T7 6 2T7 C16 C16 C 0 1 Y N N -17.824 -33.226 29.544 -1.821 1.963 -0.192 C16 2T7 7 2T7 O19 O19 O 0 1 N N N -17.601 -34.299 30.350 -0.917 2.965 -0.352 O19 2T7 8 2T7 C22 C22 C 0 1 N N N -16.232 -34.641 30.570 -1.181 4.192 0.331 C22 2T7 9 2T7 C17 C17 C 0 1 Y N N -19.248 -31.399 28.928 -2.546 -0.274 -0.657 C17 2T7 10 2T7 C15 C15 C 0 1 Y N N -18.986 -32.496 29.718 -1.628 0.744 -0.826 C15 2T7 11 2T7 C3 C3 C 0 1 N N N -19.956 -32.946 30.773 -0.414 0.530 -1.693 C3 2T7 12 2T7 N2 N2 N 0 1 Y N N -19.506 -32.523 32.100 0.716 0.116 -0.858 N2 2T7 13 2T7 C10 C10 C 0 1 Y N N -19.932 -33.115 33.257 0.982 -1.179 -0.473 C10 2T7 14 2T7 C5 C5 C 0 1 Y N N -20.782 -34.179 33.518 0.352 -2.397 -0.708 C5 2T7 15 2T7 C4 C4 C 0 1 Y N N -21.011 -34.563 34.822 0.875 -3.552 -0.169 C4 2T7 16 2T7 C9 C9 C 0 1 Y N N -19.309 -32.441 34.323 2.148 -1.146 0.314 C9 2T7 17 2T7 C6 C6 C 0 1 Y N N -19.550 -32.845 35.636 2.660 -2.329 0.850 C6 2T7 18 2T7 C1 C1 C 0 1 Y N N -20.389 -33.897 35.871 2.025 -3.515 0.607 C1 2T7 19 2T7 C8 C8 C 0 1 Y N N -18.480 -31.395 33.721 2.558 0.259 0.371 C8 2T7 20 2T7 C7 C7 C 0 1 Y N N -18.647 -31.487 32.387 1.668 0.957 -0.351 C7 2T7 21 2T7 C11 C11 C 0 1 N N N -17.636 -30.404 34.481 3.756 0.814 1.097 C11 2T7 22 2T7 C12 C12 C 0 1 N N N -16.832 -31.106 35.548 4.974 0.701 0.217 C12 2T7 23 2T7 O13 O13 O 0 1 N N N -16.863 -30.627 36.800 6.165 1.136 0.659 O13 2T7 24 2T7 O14 O14 O 0 1 N N N -16.185 -32.101 35.271 4.879 0.220 -0.887 O14 2T7 25 2T7 H1 H1 H 0 1 N N N -16.453 -31.443 27.031 -4.728 1.288 1.388 H1 2T7 26 2T7 H2 H2 H 0 1 N N N -15.988 -33.423 28.439 -3.093 3.105 1.100 H2 2T7 27 2T7 H3 H3 H 0 1 N N N -16.174 -35.518 31.232 -2.133 4.600 -0.009 H3 2T7 28 2T7 H4 H4 H 0 1 N N N -15.754 -34.876 29.608 -1.227 4.008 1.405 H4 2T7 29 2T7 H5 H5 H 0 1 N N N -15.713 -33.792 31.040 -0.384 4.905 0.119 H5 2T7 30 2T7 H6 H6 H 0 1 N N N -20.158 -30.834 29.067 -2.394 -1.224 -1.147 H6 2T7 31 2T7 H7 H7 H 0 1 N N N -20.943 -32.505 30.568 -0.626 -0.246 -2.429 H7 2T7 32 2T7 H8 H8 H 0 1 N N N -20.032 -34.043 30.750 -0.166 1.459 -2.206 H8 2T7 33 2T7 H9 H9 H 0 1 N N N -21.262 -34.704 32.705 -0.543 -2.436 -1.310 H9 2T7 34 2T7 H10 H10 H 0 1 N N N -21.678 -35.387 35.030 0.385 -4.497 -0.353 H10 2T7 35 2T7 H11 H11 H 0 1 N N N -19.077 -32.331 36.460 3.554 -2.307 1.455 H11 2T7 36 2T7 H12 H12 H 0 1 N N N -20.572 -34.216 36.887 2.422 -4.430 1.021 H12 2T7 37 2T7 H13 H13 H 0 1 N N N -18.178 -30.846 31.655 1.697 2.026 -0.506 H13 2T7 38 2T7 H14 H14 H 0 1 N N N -16.951 -29.901 33.783 3.580 1.862 1.341 H14 2T7 39 2T7 H15 H15 H 0 1 N N N -18.291 -29.657 34.953 3.918 0.250 2.016 H15 2T7 40 2T7 H16 H16 H 0 1 N N N -16.328 -31.175 37.362 6.917 1.043 0.059 H16 2T7 41 # 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 2T7 O25 N23 DOUB N N 1 2T7 O24 N23 SING N N 2 2T7 N23 C20 SING N N 3 2T7 C21 C20 DOUB Y N 4 2T7 C21 C18 SING Y N 5 2T7 C20 C17 SING Y N 6 2T7 C18 C16 DOUB Y N 7 2T7 C17 C15 DOUB Y N 8 2T7 C16 C15 SING Y N 9 2T7 C16 O19 SING N N 10 2T7 C15 C3 SING N N 11 2T7 O19 C22 SING N N 12 2T7 C3 N2 SING N N 13 2T7 N2 C7 SING Y N 14 2T7 N2 C10 SING Y N 15 2T7 C7 C8 DOUB Y N 16 2T7 C10 C5 DOUB Y N 17 2T7 C10 C9 SING Y N 18 2T7 C5 C4 SING Y N 19 2T7 C8 C9 SING Y N 20 2T7 C8 C11 SING N N 21 2T7 C9 C6 DOUB Y N 22 2T7 C11 C12 SING N N 23 2T7 C4 C1 DOUB Y N 24 2T7 O14 C12 DOUB N N 25 2T7 C12 O13 SING N N 26 2T7 C6 C1 SING Y N 27 2T7 C21 H1 SING N N 28 2T7 C18 H2 SING N N 29 2T7 C22 H3 SING N N 30 2T7 C22 H4 SING N N 31 2T7 C22 H5 SING N N 32 2T7 C17 H6 SING N N 33 2T7 C3 H7 SING N N 34 2T7 C3 H8 SING N N 35 2T7 C5 H9 SING N N 36 2T7 C4 H10 SING N N 37 2T7 C6 H11 SING N N 38 2T7 C1 H12 SING N N 39 2T7 C7 H13 SING N N 40 2T7 C11 H14 SING N N 41 2T7 C11 H15 SING N N 42 2T7 O13 H16 SING N N 43 # 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 2T7 SMILES ACDLabs 12.01 "[O-][N+](=O)c1cc(c(OC)cc1)Cn3c2ccccc2c(c3)CC(=O)O" 2T7 InChI InChI 1.03 "InChI=1S/C18H16N2O5/c1-25-17-7-6-14(20(23)24)8-13(17)11-19-10-12(9-18(21)22)15-4-2-3-5-16(15)19/h2-8,10H,9,11H2,1H3,(H,21,22)" 2T7 InChIKey InChI 1.03 SPKRNUOKDWWUGW-UHFFFAOYSA-N 2T7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1Cn2cc(CC(O)=O)c3ccccc23)[N+]([O-])=O" 2T7 SMILES CACTVS 3.385 "COc1ccc(cc1Cn2cc(CC(O)=O)c3ccccc23)[N+]([O-])=O" 2T7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1Cn2cc(c3c2cccc3)CC(=O)O)[N+](=O)[O-]" 2T7 SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1Cn2cc(c3c2cccc3)CC(=O)O)[N+](=O)[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 2T7 "SYSTEMATIC NAME" ACDLabs 12.01 "[1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid" 2T7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[1-[(2-methoxy-5-nitro-phenyl)methyl]indol-3-yl]ethanoic 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 2T7 "Create component" 2014-01-27 RCSB 2T7 "Initial release" 2014-03-05 RCSB #