data_DF7 # _chem_comp.id DF7 _chem_comp.name "[4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-25 _chem_comp.pdbx_modified_date 2024-04-25 _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 366.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DF7 _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 6BDR _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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 DF7 C1 C1 C 0 1 Y N N N N N 113.435 6.913 14.874 3.874 1.644 0.447 C1 DF7 1 DF7 C2 C2 C 0 1 Y N N N N N 113.941 7.179 13.620 5.073 0.998 0.206 C2 DF7 2 DF7 C3 C3 C 0 1 Y N N N N N 113.312 8.080 12.771 5.080 -0.318 -0.219 C3 DF7 3 DF7 C4 C4 C 0 1 Y N N N N N 112.150 8.726 13.197 3.889 -0.992 -0.404 C4 DF7 4 DF7 C5 C5 C 0 1 Y N N N N N 111.650 8.426 14.459 2.683 -0.346 -0.162 C5 DF7 5 DF7 C6 C6 C 0 1 Y N N N N N 112.284 7.535 15.292 2.679 0.975 0.264 C6 DF7 6 DF7 C21 C7 C 0 1 Y N N N N N 107.204 11.414 9.619 -5.313 0.886 -1.509 C21 DF7 7 DF7 C14 C8 C 0 1 N N N N N N 108.229 9.130 15.062 -0.252 -0.561 1.368 C14 DF7 8 DF7 O9 O1 O 0 1 N N N N N N 115.749 5.925 14.457 6.108 3.065 0.845 O9 DF7 9 DF7 O10 O2 O 0 1 N N N N N N 113.566 9.506 11.032 6.373 -2.164 -0.850 O10 DF7 10 DF7 O11 O3 O -1 1 N N N N N N 114.476 7.585 10.799 7.417 -0.411 -0.312 O11 DF7 11 DF7 C19 C9 C 0 1 Y N N N N N 105.941 13.088 8.360 -7.346 1.957 -0.843 C19 DF7 12 DF7 C20 C10 C 0 1 Y N N N N N 107.097 12.323 8.563 -6.287 1.819 -1.730 C20 DF7 13 DF7 C16 C11 C 0 1 Y N N N N N 106.106 11.304 10.466 -5.383 0.065 -0.383 C16 DF7 14 DF7 C17 C12 C 0 1 N N N N N N 109.148 9.775 12.981 -0.939 -0.990 -0.914 C17 DF7 15 DF7 C18 C13 C 0 1 Y N N N N N 104.828 13.000 9.200 -7.429 1.163 0.280 C18 DF7 16 DF7 C15 C14 C 0 1 N N N N N N 107.254 10.027 14.359 -1.776 -0.768 1.288 C15 DF7 17 DF7 C12 C15 C 0 1 Y N N N N N 104.906 12.106 10.258 -6.452 0.204 0.522 C12 DF7 18 DF7 C10 C16 C 0 1 Y N N N N N 104.532 10.785 12.145 -5.119 -1.439 1.280 C10 DF7 19 DF7 C7 C17 C 0 1 N N N N N N 115.205 6.442 13.251 6.374 1.731 0.407 C7 DF7 20 DF7 C8 C18 C 0 1 N N N N N N 106.799 9.506 12.257 -3.270 -1.539 -0.466 C8 DF7 21 DF7 C9 C19 C 0 1 Y N N N N N 105.818 10.482 11.677 -4.542 -1.012 0.147 C9 DF7 22 DF7 C13 C20 C 0 1 N N R N N N 109.484 9.728 14.469 0.205 -0.343 -0.093 C13 DF7 23 DF7 N11 N1 N 0 1 Y N N N N N 103.906 11.833 11.253 -6.256 -0.719 1.526 N11 DF7 24 DF7 N12 N2 N 0 1 N N N N N N 110.558 8.954 15.018 1.476 -1.025 -0.348 N12 DF7 25 DF7 N16 N3 N 0 1 N N N N N N 107.759 10.285 13.027 -2.157 -0.640 -0.135 N16 DF7 26 DF7 N8 N4 N 1 1 N N N N N N 113.810 8.384 11.490 6.366 -1.005 -0.475 N8 DF7 27 DF7 H1 H1 H 0 1 N N N N N N 113.942 6.217 15.526 3.872 2.670 0.783 H1 DF7 28 DF7 H2 H2 H 0 1 N N N N N N 111.651 9.442 12.561 3.895 -2.019 -0.736 H2 DF7 29 DF7 H3 H3 H 0 1 N N N N N N 111.879 7.325 16.271 1.743 1.479 0.457 H3 DF7 30 DF7 H4 H4 H 0 1 N N N N N N 108.097 10.825 9.770 -4.494 0.782 -2.206 H4 DF7 31 DF7 H5 H5 H 0 1 N N N N N N 108.187 9.237 16.156 -0.020 0.316 1.972 H5 DF7 32 DF7 H6 H6 H 0 1 N N N N N N 108.098 8.072 14.792 0.228 -1.446 1.786 H6 DF7 33 DF7 H7 H7 H 0 1 N N N N N N 116.550 5.452 14.266 6.902 3.596 0.994 H7 DF7 34 DF7 H8 H8 H 0 1 N N N N N N 105.909 13.771 7.524 -8.108 2.699 -1.031 H8 DF7 35 DF7 H9 H9 H 0 1 N N N N N N 107.929 12.439 7.884 -6.232 2.455 -2.602 H9 DF7 36 DF7 H10 H10 H 0 1 N N N N N N 109.198 8.776 12.523 -0.985 -0.560 -1.915 H10 DF7 37 DF7 H11 H11 H 0 1 N N N N N N 109.814 10.461 12.437 -0.812 -2.071 -0.965 H11 DF7 38 DF7 H12 H12 H 0 1 N N N N N N 103.946 13.601 9.033 -8.257 1.278 0.965 H12 DF7 39 DF7 H13 H13 H 0 1 N N N N N N 107.155 10.974 14.910 -2.036 -1.761 1.654 H13 DF7 40 DF7 H14 H14 H 0 1 N N N N N N 106.272 9.534 14.297 -2.285 -0.009 1.882 H14 DF7 41 DF7 H15 H15 H 0 1 N N N N N N 104.061 10.339 13.009 -4.739 -2.230 1.910 H15 DF7 42 DF7 H16 H16 H 0 1 N N N N N N 114.975 5.620 12.557 6.970 1.214 1.160 H16 DF7 43 DF7 H17 H17 H 0 1 N N N N N N 115.920 7.131 12.778 6.924 1.760 -0.534 H17 DF7 44 DF7 H18 H18 H 0 1 N N N N N N 106.280 8.790 12.911 -3.063 -2.534 -0.073 H18 DF7 45 DF7 H19 H19 H 0 1 N N N N N N 107.313 8.961 11.451 -3.384 -1.593 -1.549 H19 DF7 46 DF7 H20 H20 H 0 1 N N N N N N 109.569 10.764 14.828 0.288 0.720 -0.318 H20 DF7 47 DF7 H21 H21 H 0 1 N N N N N N 102.998 12.244 11.337 -6.839 -0.841 2.291 H21 DF7 48 DF7 H22 H22 H 0 1 N N N N N N 110.097 8.166 15.425 1.480 -1.948 -0.646 H22 DF7 49 # 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 DF7 C19 C20 DOUB Y N 1 DF7 C19 C18 SING Y N 2 DF7 C20 C21 SING Y N 3 DF7 C18 C12 DOUB Y N 4 DF7 C21 C16 DOUB Y N 5 DF7 C12 C16 SING Y N 6 DF7 C12 N11 SING Y N 7 DF7 C16 C9 SING Y N 8 DF7 O11 N8 SING N N 9 DF7 O10 N8 DOUB N N 10 DF7 N11 C10 SING Y N 11 DF7 N8 C3 SING N N 12 DF7 C9 C10 DOUB Y N 13 DF7 C9 C8 SING N N 14 DF7 C8 N16 SING N N 15 DF7 C3 C4 DOUB Y N 16 DF7 C3 C2 SING Y N 17 DF7 C17 N16 SING N N 18 DF7 C17 C13 SING N N 19 DF7 N16 C15 SING N N 20 DF7 C4 C5 SING Y N 21 DF7 C7 C2 SING N N 22 DF7 C7 O9 SING N N 23 DF7 C2 C1 DOUB Y N 24 DF7 C15 C14 SING N N 25 DF7 C5 N12 SING N N 26 DF7 C5 C6 DOUB Y N 27 DF7 C13 N12 SING N N 28 DF7 C13 C14 SING N N 29 DF7 C1 C6 SING Y N 30 DF7 C1 H1 SING N N 31 DF7 C4 H2 SING N N 32 DF7 C6 H3 SING N N 33 DF7 C21 H4 SING N N 34 DF7 C14 H5 SING N N 35 DF7 C14 H6 SING N N 36 DF7 O9 H7 SING N N 37 DF7 C19 H8 SING N N 38 DF7 C20 H9 SING N N 39 DF7 C17 H10 SING N N 40 DF7 C17 H11 SING N N 41 DF7 C18 H12 SING N N 42 DF7 C15 H13 SING N N 43 DF7 C15 H14 SING N N 44 DF7 C10 H15 SING N N 45 DF7 C7 H16 SING N N 46 DF7 C7 H17 SING N N 47 DF7 C8 H18 SING N N 48 DF7 C8 H19 SING N N 49 DF7 C13 H20 SING N N 50 DF7 N11 H21 SING N N 51 DF7 N12 H22 SING N N 52 # 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 DF7 SMILES ACDLabs 12.01 "[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2c[NH]c3ccccc23)C1" DF7 InChI InChI 1.06 "InChI=1S/C20H22N4O3/c25-13-14-5-6-16(9-20(14)24(26)27)22-17-7-8-23(12-17)11-15-10-21-19-4-2-1-3-18(15)19/h1-6,9-10,17,21-22,25H,7-8,11-13H2/t17-/m1/s1" DF7 InChIKey InChI 1.06 LQBYYBOHEOEPPN-QGZVFWFLSA-N DF7 SMILES_CANONICAL CACTVS 3.385 "OCc1ccc(N[C@@H]2CCN(C2)Cc3c[nH]c4ccccc34)cc1[N+]([O-])=O" DF7 SMILES CACTVS 3.385 "OCc1ccc(N[CH]2CCN(C2)Cc3c[nH]c4ccccc34)cc1[N+]([O-])=O" DF7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)CN3CC[C@H](C3)Nc4ccc(c(c4)[N+](=O)[O-])CO" DF7 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)CN3CCC(C3)Nc4ccc(c(c4)[N+](=O)[O-])CO" # 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 DF7 "SYSTEMATIC NAME" ACDLabs 12.01 "[4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol" DF7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[4-[[(3~{R})-1-(1~{H}-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-nitro-phenyl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DF7 "Create component" 2017-10-25 RCSB DF7 "Initial release" 2018-10-03 RCSB DF7 "Modify charge" 2024-04-25 RCSB #