data_2T9 # _chem_comp.id 2T9 _chem_comp.name "[6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 N4 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 446.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2T9 _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 4OKS _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 2T9 O33 O33 O -1 1 N N N -21.067 -29.355 27.741 -1.889 -3.954 -0.132 O33 2T9 1 2T9 N31 N31 N 1 1 N N N -19.975 -29.670 27.261 -0.870 -4.412 -0.618 N31 2T9 2 2T9 O32 O32 O 0 1 N N N -19.534 -29.105 26.264 -0.927 -5.387 -1.345 O32 2T9 3 2T9 C6 C6 C 0 1 Y N N -19.188 -30.737 27.920 0.436 -3.778 -0.331 C6 2T9 4 2T9 C5 C5 C 0 1 Y N N -17.923 -31.076 27.465 1.591 -4.295 -0.888 C5 2T9 5 2T9 C4 C4 C 0 1 Y N N -17.210 -32.075 28.112 2.812 -3.706 -0.621 C4 2T9 6 2T9 C7 C7 C 0 1 Y N N -19.742 -31.381 29.013 0.499 -2.667 0.490 C7 2T9 7 2T9 C8 C8 C 0 1 Y N N -19.027 -32.369 29.661 1.717 -2.074 0.759 C8 2T9 8 2T9 C3 C3 C 0 1 Y N N -17.763 -32.725 29.211 2.878 -2.595 0.206 C3 2T9 9 2T9 O2 O2 O 0 1 N N N -17.072 -33.713 29.849 4.078 -2.014 0.470 O2 2T9 10 2T9 C1 C1 C 0 1 N N N -15.862 -34.144 29.221 5.231 -2.600 -0.137 C1 2T9 11 2T9 C9 C9 C 0 1 N N N -19.645 -33.080 30.830 1.785 -0.863 1.653 C9 2T9 12 2T9 N10 N10 N 0 1 Y N N -19.274 -32.549 32.148 1.771 0.351 0.833 N10 2T9 13 2T9 C22 C22 C 0 1 Y N N -19.750 -33.126 33.294 0.636 0.978 0.366 C22 2T9 14 2T9 C17 C17 C 0 1 Y N N -19.234 -32.403 34.388 1.056 2.099 -0.375 C17 2T9 15 2T9 C12 C12 C 0 1 Y N N -18.425 -31.334 33.804 2.520 2.096 -0.317 C12 2T9 16 2T9 C13 C13 C 0 1 N N N -17.663 -30.290 34.596 3.444 3.099 -0.959 C13 2T9 17 2T9 C14 C14 C 0 1 N N N -16.827 -30.983 35.656 3.609 4.286 -0.045 C14 2T9 18 2T9 O16 O16 O 0 1 N N N -15.953 -31.936 35.296 3.036 4.315 1.018 O16 2T9 19 2T9 O15 O15 O 0 1 N N N -16.949 -30.715 36.828 4.394 5.311 -0.412 O15 2T9 20 2T9 C11 C11 C 0 1 Y N N -18.503 -31.468 32.459 2.882 1.034 0.420 C11 2T9 21 2T9 C21 C21 C 0 1 Y N N -20.554 -34.238 33.496 -0.721 0.713 0.493 C21 2T9 22 2T9 C20 C20 C 0 1 Y N N -20.863 -34.629 34.798 -1.646 1.556 -0.111 C20 2T9 23 2T9 C19 C19 C 0 1 Y N N -20.341 -33.902 35.882 -1.218 2.667 -0.844 C19 2T9 24 2T9 C18 C18 C 0 1 Y N N -19.533 -32.803 35.693 0.113 2.936 -0.976 C18 2T9 25 2T9 C23 C23 C 0 1 Y N N -21.728 -35.828 35.013 -3.096 1.275 0.023 C23 2T9 26 2T9 C30 C30 C 0 1 Y N N -21.558 -36.650 36.135 -4.028 2.116 -0.580 C30 2T9 27 2T9 C28 C28 C 0 1 Y N N -22.374 -37.770 36.328 -5.385 1.851 -0.453 C28 2T9 28 2T9 N29 N29 N 0 1 N N N -22.215 -38.592 37.456 -6.320 2.694 -1.058 N29 2T9 29 2T9 C27 C27 C 0 1 Y N N -23.349 -38.080 35.390 -5.813 0.748 0.274 C27 2T9 30 2T9 C25 C25 C 0 1 Y N N -23.511 -37.275 34.265 -4.886 -0.092 0.876 C25 2T9 31 2T9 N26 N26 N 0 1 N N N -24.498 -37.584 33.330 -5.319 -1.200 1.607 N26 2T9 32 2T9 C24 C24 C 0 1 Y N N -22.705 -36.158 34.071 -3.528 0.166 0.748 C24 2T9 33 2T9 H1 H1 H 0 1 N N N -17.496 -30.567 26.614 1.539 -5.161 -1.532 H1 2T9 34 2T9 H2 H2 H 0 1 N N N -16.225 -32.348 27.762 3.714 -4.111 -1.056 H2 2T9 35 2T9 H3 H3 H 0 1 N N N -20.730 -31.112 29.358 -0.405 -2.262 0.920 H3 2T9 36 2T9 H4 H4 H 0 1 N N N -15.398 -34.938 29.824 6.120 -2.041 0.155 H4 2T9 37 2T9 H5 H5 H 0 1 N N N -16.088 -34.532 28.217 5.328 -3.635 0.191 H5 2T9 38 2T9 H6 H6 H 0 1 N N N -15.169 -33.294 29.138 5.124 -2.572 -1.222 H6 2T9 39 2T9 H7 H7 H 0 1 N N N -20.738 -33.013 30.731 0.926 -0.858 2.324 H7 2T9 40 2T9 H8 H8 H 0 1 N N N -19.337 -34.135 30.789 2.703 -0.895 2.239 H8 2T9 41 2T9 H9 H9 H 0 1 N N N -17.005 -29.723 33.921 4.415 2.637 -1.134 H9 2T9 42 2T9 H10 H10 H 0 1 N N N -18.373 -29.603 35.078 3.021 3.427 -1.908 H10 2T9 43 2T9 H11 H11 H 0 1 N N N -16.365 -31.261 37.341 4.469 6.050 0.207 H11 2T9 44 2T9 H12 H12 H 0 1 N N N -18.027 -30.817 31.741 3.900 0.758 0.652 H12 2T9 45 2T9 H13 H13 H 0 1 N N N -20.937 -34.795 32.654 -1.056 -0.144 1.059 H13 2T9 46 2T9 H14 H14 H 0 1 N N N -20.580 -34.213 36.888 -1.945 3.315 -1.310 H14 2T9 47 2T9 H15 H15 H 0 1 N N N -19.137 -32.260 36.539 0.437 3.796 -1.543 H15 2T9 48 2T9 H16 H16 H 0 1 N N N -20.790 -36.417 36.858 -3.696 2.974 -1.146 H16 2T9 49 2T9 H17 H17 H 0 1 N N N -21.477 -38.234 38.028 -6.021 3.464 -1.566 H17 2T9 50 2T9 H18 H18 H 0 1 N N N -23.066 -38.606 37.980 -7.268 2.509 -0.970 H18 2T9 51 2T9 H19 H19 H 0 1 N N N -23.981 -38.944 35.532 -6.869 0.544 0.371 H19 2T9 52 2T9 H20 H20 H 0 1 N N N -24.983 -38.410 33.617 -6.268 -1.383 1.693 H20 2T9 53 2T9 H21 H21 H 0 1 N N N -25.144 -36.824 33.264 -4.672 -1.787 2.028 H21 2T9 54 2T9 H22 H22 H 0 1 N N N -22.835 -35.545 33.191 -2.807 -0.488 1.216 H22 2T9 55 # 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 2T9 O32 N31 DOUB N N 1 2T9 N31 O33 SING N N 2 2T9 N31 C6 SING N N 3 2T9 C5 C6 DOUB Y N 4 2T9 C5 C4 SING Y N 5 2T9 C6 C7 SING Y N 6 2T9 C4 C3 DOUB Y N 7 2T9 C7 C8 DOUB Y N 8 2T9 C3 C8 SING Y N 9 2T9 C3 O2 SING N N 10 2T9 C1 O2 SING N N 11 2T9 C8 C9 SING N N 12 2T9 C9 N10 SING N N 13 2T9 N10 C11 SING Y N 14 2T9 N10 C22 SING Y N 15 2T9 C11 C12 DOUB Y N 16 2T9 C22 C21 DOUB Y N 17 2T9 C22 C17 SING Y N 18 2T9 N26 C25 SING N N 19 2T9 C21 C20 SING Y N 20 2T9 C12 C17 SING Y N 21 2T9 C12 C13 SING N N 22 2T9 C24 C25 DOUB Y N 23 2T9 C24 C23 SING Y N 24 2T9 C25 C27 SING Y N 25 2T9 C17 C18 DOUB Y N 26 2T9 C13 C14 SING N N 27 2T9 C20 C23 SING N N 28 2T9 C20 C19 DOUB Y N 29 2T9 C23 C30 DOUB Y N 30 2T9 O16 C14 DOUB N N 31 2T9 C27 C28 DOUB Y N 32 2T9 C14 O15 SING N N 33 2T9 C18 C19 SING Y N 34 2T9 C30 C28 SING Y N 35 2T9 C28 N29 SING N N 36 2T9 C5 H1 SING N N 37 2T9 C4 H2 SING N N 38 2T9 C7 H3 SING N N 39 2T9 C1 H4 SING N N 40 2T9 C1 H5 SING N N 41 2T9 C1 H6 SING N N 42 2T9 C9 H7 SING N N 43 2T9 C9 H8 SING N N 44 2T9 C13 H9 SING N N 45 2T9 C13 H10 SING N N 46 2T9 O15 H11 SING N N 47 2T9 C11 H12 SING N N 48 2T9 C21 H13 SING N N 49 2T9 C19 H14 SING N N 50 2T9 C18 H15 SING N N 51 2T9 C30 H16 SING N N 52 2T9 N29 H17 SING N N 53 2T9 N29 H18 SING N N 54 2T9 C27 H19 SING N N 55 2T9 N26 H20 SING N N 56 2T9 N26 H21 SING N N 57 2T9 C24 H22 SING N N 58 # 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 2T9 SMILES ACDLabs 12.01 "[O-][N+](=O)c1cc(c(OC)cc1)Cn3c2cc(ccc2c(c3)CC(=O)O)c4cc(N)cc(N)c4" 2T9 InChI InChI 1.03 "InChI=1S/C24H22N4O5/c1-33-23-5-3-20(28(31)32)8-17(23)13-27-12-16(10-24(29)30)21-4-2-14(9-22(21)27)15-6-18(25)11-19(26)7-15/h2-9,11-12H,10,13,25-26H2,1H3,(H,29,30)" 2T9 InChIKey InChI 1.03 TWAXPCWGTXLAOX-UHFFFAOYSA-N 2T9 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)[N+]([O-])=O" 2T9 SMILES CACTVS 3.385 "COc1ccc(cc1Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)[N+]([O-])=O" 2T9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N)N)CC(=O)O)[N+](=O)[O-]" 2T9 SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N)N)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 2T9 "SYSTEMATIC NAME" ACDLabs 12.01 "[6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid" 2T9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[6-[3,5-bis(azanyl)phenyl]-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 2T9 "Create component" 2014-01-27 RCSB 2T9 "Initial release" 2014-03-05 RCSB #