data_B35 # _chem_comp.id B35 _chem_comp.name "4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 F N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-18 _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 386.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B35 _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 3H0B _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 B35 C1 C1 C 0 1 Y N N 62.784 5.438 3.081 -4.673 1.036 0.040 C1 B35 1 B35 C2 C2 C 0 1 Y N N 62.674 6.766 3.482 -3.978 1.490 1.150 C2 B35 2 B35 C3 C3 C 0 1 Y N N 62.793 7.100 4.829 -2.623 1.240 1.265 C3 B35 3 B35 C4 C4 C 0 1 Y N N 63.016 6.131 5.805 -1.960 0.541 0.274 C4 B35 4 B35 N N N 0 1 Y N N 64.372 8.615 6.691 0.695 -1.753 1.384 N B35 5 B35 C5 C5 C 0 1 Y N N 63.131 4.808 5.398 -2.650 0.087 -0.835 C5 B35 6 B35 C6 C6 C 0 1 N N N 63.096 5.871 0.765 -6.628 2.000 0.990 C6 B35 7 B35 C7 C7 C 0 1 N N S 63.151 6.520 7.262 -0.483 0.272 0.403 C7 B35 8 B35 C8 C8 C 0 1 Y N N 64.307 7.477 7.415 -0.257 -1.204 0.610 C8 B35 9 B35 C C C 0 1 Y N N 63.012 4.476 4.056 -4.005 0.332 -0.955 C B35 10 B35 O O O 0 1 N N N 62.691 4.978 1.834 -6.007 1.275 -0.073 O B35 11 B35 F F F 0 1 N N N 63.125 3.190 3.705 -4.680 -0.111 -2.039 F B35 12 B35 C9 C9 C 0 1 N N N 61.870 7.043 7.919 0.231 0.723 -0.873 C9 B35 13 B35 C10 C10 C 0 1 Y N N 61.881 6.898 9.424 1.719 0.569 -0.697 C10 B35 14 B35 C11 C11 C 0 1 Y N N 62.091 8.029 10.207 2.482 1.644 -0.285 C11 B35 15 B35 C12 C12 C 0 1 Y N N 62.105 7.918 11.593 3.848 1.503 -0.123 C12 B35 16 B35 C13 C13 C 0 1 Y N N 61.913 6.692 12.215 4.454 0.286 -0.374 C13 B35 17 B35 C14 C14 C 0 1 Y N N 61.704 5.568 11.429 3.696 -0.793 -0.787 C14 B35 18 B35 C15 C15 C 0 1 Y N N 61.688 5.663 10.041 2.325 -0.655 -0.944 C15 B35 19 B35 O16 O16 O 0 1 N N N 61.493 4.624 9.233 1.576 -1.716 -1.345 O16 B35 20 B35 C17 C17 C 0 1 N N N 60.658 3.547 9.734 2.266 -2.945 -1.581 C17 B35 21 B35 C18 C18 C 0 1 Y N N 65.493 9.300 6.988 0.598 -3.060 1.329 C18 B35 22 B35 N19 N19 N 0 1 Y N N 66.159 8.584 7.918 -0.435 -3.380 0.503 N19 B35 23 B35 C20 C20 C 0 1 Y N N 65.459 7.465 8.197 -0.972 -2.195 0.052 C20 B35 24 B35 N21 N21 N 0 1 N N N 65.868 10.471 6.457 1.411 -3.961 1.996 N21 B35 25 B35 N22 N22 N 1 1 N N N 62.307 9.006 12.345 4.663 2.657 0.319 N22 B35 26 B35 O23 O23 O -1 1 N N N 61.883 10.226 11.832 4.130 3.729 0.540 O23 B35 27 B35 O24 O24 O 0 1 N N N 62.928 8.825 13.576 5.866 2.533 0.462 O24 B35 28 B35 H2 H2 H 0 1 N N N 62.496 7.538 2.748 -4.494 2.037 1.924 H2 B35 29 B35 H3 H3 H 0 1 N N N 62.710 8.136 5.124 -2.081 1.594 2.130 H3 B35 30 B35 H5 H5 H 0 1 N N N 63.314 4.034 6.129 -2.130 -0.460 -1.608 H5 B35 31 B35 H6 H6 H 0 1 N N N 63.199 6.893 1.159 -6.507 1.450 1.924 H6 B35 32 B35 H6A H6A H 0 1 N N N 64.061 5.538 0.355 -6.161 2.981 1.083 H6A B35 33 B35 H6B H6B H 0 1 N N N 62.336 5.859 -0.030 -7.690 2.121 0.776 H6B B35 34 B35 H7 H7 H 0 1 N N N 63.356 5.594 7.819 -0.086 0.823 1.256 H7 B35 35 B35 H9 H9 H 0 1 N N N 61.766 8.110 7.674 -0.102 0.111 -1.711 H9 B35 36 B35 H9A H9A H 0 1 N N N 61.031 6.446 7.533 -0.005 1.769 -1.071 H9A B35 37 B35 H11 H11 H 0 1 N N N 62.243 8.991 9.739 2.011 2.596 -0.089 H11 B35 38 B35 H13 H13 H 0 1 N N N 61.926 6.614 13.292 5.521 0.178 -0.247 H13 B35 39 B35 H14 H14 H 0 1 N N N 61.552 4.608 11.900 4.170 -1.743 -0.983 H14 B35 40 B35 H17 H17 H 0 1 N N N 60.447 2.837 8.921 3.010 -2.799 -2.364 H17 B35 41 B35 H17A H17A H 0 0 N N N 61.182 3.026 10.549 2.760 -3.266 -0.664 H17A B35 42 B35 H17B H17B H 0 0 N N N 59.712 3.962 10.113 1.553 -3.707 -1.895 H17B B35 43 B35 HN19 HN19 H 0 0 N N N 67.031 8.842 8.334 -0.736 -4.273 0.276 HN19 B35 44 B35 H20 H20 H 0 1 N N N 65.742 6.697 8.901 -1.808 -2.084 -0.622 H20 B35 45 B35 HN21 HN21 H 0 0 N N N 65.961 11.152 7.183 2.126 -3.640 2.566 HN21 B35 46 B35 HN2A HN2A H 0 0 N N N 66.745 10.359 5.990 1.264 -4.915 1.893 HN2A B35 47 # 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 B35 C1 C2 DOUB Y N 1 B35 C1 C SING Y N 2 B35 C1 O SING N N 3 B35 C2 C3 SING Y N 4 B35 C2 H2 SING N N 5 B35 C3 C4 DOUB Y N 6 B35 C3 H3 SING N N 7 B35 C4 C5 SING Y N 8 B35 C4 C7 SING N N 9 B35 N C8 SING Y N 10 B35 N C18 DOUB Y N 11 B35 C5 C DOUB Y N 12 B35 C5 H5 SING N N 13 B35 C6 O SING N N 14 B35 C6 H6 SING N N 15 B35 C6 H6A SING N N 16 B35 C6 H6B SING N N 17 B35 C7 C8 SING N N 18 B35 C7 C9 SING N N 19 B35 C7 H7 SING N N 20 B35 C8 C20 DOUB Y N 21 B35 C F SING N N 22 B35 C9 C10 SING N N 23 B35 C9 H9 SING N N 24 B35 C9 H9A SING N N 25 B35 C10 C11 DOUB Y N 26 B35 C10 C15 SING Y N 27 B35 C11 C12 SING Y N 28 B35 C11 H11 SING N N 29 B35 C12 C13 DOUB Y N 30 B35 C12 N22 SING N N 31 B35 C13 C14 SING Y N 32 B35 C13 H13 SING N N 33 B35 C14 C15 DOUB Y N 34 B35 C14 H14 SING N N 35 B35 C15 O16 SING N N 36 B35 O16 C17 SING N N 37 B35 C17 H17 SING N N 38 B35 C17 H17A SING N N 39 B35 C17 H17B SING N N 40 B35 C18 N19 SING Y N 41 B35 C18 N21 SING N N 42 B35 N19 C20 SING Y N 43 B35 N19 HN19 SING N N 44 B35 C20 H20 SING N N 45 B35 N21 HN21 SING N N 46 B35 N21 HN2A SING N N 47 B35 N22 O23 SING N N 48 B35 N22 O24 DOUB N N 49 # 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 B35 SMILES ACDLabs 10.04 "[O-][N+](=O)c1cc(c(OC)cc1)CC(c2nc(N)nc2)c3ccc(OC)c(F)c3" B35 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1F)[C@H](Cc2cc(ccc2OC)[N+]([O-])=O)c3c[nH]c(N)n3" B35 SMILES CACTVS 3.341 "COc1ccc(cc1F)[CH](Cc2cc(ccc2OC)[N+]([O-])=O)c3c[nH]c(N)n3" B35 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1C[C@@H](c2ccc(c(c2)F)OC)c3c[nH]c(n3)N)[N+](=O)[O-]" B35 SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1CC(c2ccc(c(c2)F)OC)c3c[nH]c(n3)N)[N+](=O)[O-]" B35 InChI InChI 1.03 "InChI=1S/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)/t14-/m0/s1" B35 InChIKey InChI 1.03 RFLOFHKRBGKCOB-AWEZNQCLSA-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 B35 "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine" B35 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(1S)-1-(3-fluoro-4-methoxy-phenyl)-2-(2-methoxy-5-nitro-phenyl)ethyl]-1H-imidazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B35 "Create component" 2009-04-18 RCSB B35 "Modify descriptor" 2011-06-04 RCSB #