data_X85 # _chem_comp.id X85 _chem_comp.name "4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-29 _chem_comp.pdbx_modified_date 2012-08-03 _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 414.458 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X85 _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 3RAI _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 X85 C1 C1 C 0 1 Y N N -65.232 -44.636 -10.616 -0.891 -0.514 0.069 C1 X85 1 X85 C2 C2 C 0 1 Y N N -66.492 -44.154 -10.154 -0.041 -1.611 0.111 C2 X85 2 X85 C3 C3 C 0 1 Y N N -67.668 -44.317 -10.968 -0.561 -2.904 0.072 C3 X85 3 X85 C4 C4 C 0 1 Y N N -67.547 -44.958 -12.254 -1.908 -3.105 -0.010 C4 X85 4 X85 C5 C5 C 0 1 Y N N -66.275 -45.442 -12.725 -2.780 -2.011 -0.054 C5 X85 5 X85 C6 C6 C 0 1 Y N N -65.106 -45.286 -11.897 -2.262 -0.705 -0.008 C6 X85 6 X85 C7 C7 C 0 1 N N N -66.186 -46.090 -14.062 -4.232 -2.227 -0.141 C7 X85 7 X85 N8 N8 N 0 1 N N N -67.062 -45.617 -15.021 -4.734 -3.476 -0.063 N8 X85 8 X85 O9 O9 O 0 1 N N N -65.385 -46.961 -14.348 -4.981 -1.280 -0.285 O9 X85 9 X85 N10 N10 N 1 1 N N N -68.906 -43.868 -10.539 0.355 -4.066 0.117 N10 X85 10 X85 O11 O11 O 0 1 N N N -69.878 -44.044 -11.287 1.346 -4.034 0.824 O11 X85 11 X85 O12 O12 O -1 1 N N N -68.999 -43.315 -9.422 0.117 -5.056 -0.553 O12 X85 12 X85 N13 N13 N 0 1 N N N -63.862 -45.761 -12.336 -3.118 0.388 -0.051 N13 X85 13 X85 C14 C14 C 0 1 N N N -62.618 -45.647 -11.559 -2.586 1.743 0.116 C14 X85 14 X85 N15 N15 N 0 1 N N N -66.573 -43.524 -8.911 1.334 -1.419 0.193 N15 X85 15 X85 C16 C16 C 0 1 N N N -66.105 -44.151 -7.690 1.889 -0.065 0.134 C16 X85 16 X85 C17 C17 C 0 1 N N N -64.859 -43.415 -7.239 3.414 -0.134 0.245 C17 X85 17 X85 C18 C18 C 0 1 N N N -64.204 -44.136 -6.077 3.994 1.281 0.184 C18 X85 18 X85 C19 C19 C 0 1 N N N -60.581 -43.451 -5.037 7.551 2.434 0.640 C19 X85 19 X85 C20 C20 C 0 1 N N N -61.823 -44.290 -5.406 6.033 2.555 0.474 C20 X85 20 X85 N21 N21 N 0 1 N N N -63.017 -43.355 -5.722 5.457 1.214 0.290 N21 X85 21 X85 C22 C22 C 0 1 N N N -63.345 -42.418 -4.527 6.042 0.553 -0.885 C22 X85 22 X85 C23 C23 C 0 1 N N N -62.104 -41.577 -4.148 7.559 0.452 -0.706 C23 X85 23 X85 O24 O24 O 0 1 N N N -60.911 -41.930 -5.072 8.098 1.760 -0.497 O24 X85 24 X85 C25 C25 C 0 1 Y N N -62.459 -48.650 -8.368 -5.757 4.532 -0.047 C25 X85 25 X85 N26 N26 N 0 1 Y N N -62.812 -49.035 -9.699 -5.386 3.993 1.098 N26 X85 26 X85 C27 C27 C 0 1 Y N N -62.866 -48.074 -10.746 -4.399 3.121 1.166 C27 X85 27 X85 C28 C28 C 0 1 Y N N -62.563 -46.708 -10.459 -3.713 2.739 0.029 C28 X85 28 X85 C29 C29 C 0 1 Y N N -62.211 -46.325 -9.131 -4.075 3.285 -1.194 C29 X85 29 X85 C30 C30 C 0 1 Y N N -62.158 -47.293 -8.083 -5.118 4.198 -1.226 C30 X85 30 X85 H1 H1 H 0 1 N N N -64.357 -44.512 -9.996 -0.485 0.487 0.100 H1 X85 31 X85 H4 H4 H 0 1 N N N -68.424 -45.077 -12.873 -2.303 -4.110 -0.040 H4 X85 32 X85 H1N8 H1N8 H 0 0 N N N -67.037 -45.990 -15.948 -4.137 -4.232 0.052 H1N8 X85 33 X85 H2N8 H2N8 H 0 0 N N N -67.720 -44.902 -14.787 -5.692 -3.619 -0.120 H2N8 X85 34 X85 HN13 HN13 H 0 0 N N N -63.994 -46.743 -12.468 -4.069 0.254 -0.191 HN13 X85 35 X85 H114 H114 H 0 0 N N N -61.760 -45.786 -12.234 -2.102 1.826 1.089 H114 X85 36 X85 H214 H214 H 0 0 N N N -62.574 -44.650 -11.097 -1.859 1.947 -0.671 H214 X85 37 X85 HN15 HN15 H 0 0 N N N -66.034 -42.687 -9.003 1.925 -2.182 0.289 HN15 X85 38 X85 H116 H116 H 0 0 N N N -66.881 -44.089 -6.913 1.614 0.400 -0.812 H116 X85 39 X85 H216 H216 H 0 0 N N N -65.871 -45.210 -7.876 1.491 0.527 0.959 H216 X85 40 X85 H117 H117 H 0 0 N N N -64.148 -43.364 -8.077 3.688 -0.599 1.192 H117 X85 41 X85 H217 H217 H 0 0 N N N -65.136 -42.399 -6.922 3.812 -0.726 -0.579 H217 X85 42 X85 H118 H118 H 0 0 N N N -64.895 -44.197 -5.223 3.719 1.745 -0.763 H118 X85 43 X85 H218 H218 H 0 0 N N N -63.920 -45.158 -6.368 3.596 1.872 1.008 H218 X85 44 X85 H119 H119 H 0 0 N N N -60.252 -43.723 -4.023 7.989 3.429 0.719 H119 X85 45 X85 H219 H219 H 0 0 N N N -59.779 -43.661 -5.760 7.774 1.865 1.542 H219 X85 46 X85 H120 H120 H 0 0 N N N -61.598 -44.904 -6.290 5.606 3.016 1.364 H120 X85 47 X85 H220 H220 H 0 0 N N N -62.086 -44.943 -4.560 5.810 3.170 -0.398 H220 X85 48 X85 H122 H122 H 0 0 N N N -64.166 -41.743 -4.811 5.620 -0.447 -0.987 H122 X85 49 X85 H222 H222 H 0 0 N N N -63.647 -43.027 -3.662 5.819 1.135 -1.779 H222 X85 50 X85 H123 H123 H 0 0 N N N -62.343 -40.509 -4.259 7.783 -0.175 0.157 H123 X85 51 X85 H223 H223 H 0 0 N N N -61.828 -41.790 -3.105 8.003 0.013 -1.599 H223 X85 52 X85 H25 H25 H 0 1 N N N -62.422 -49.390 -7.582 -6.573 5.240 -0.064 H25 X85 53 X85 H27 H27 H 0 1 N N N -63.134 -48.374 -11.748 -4.123 2.701 2.122 H27 X85 54 X85 H29 H29 H 0 1 N N N -61.982 -45.292 -8.916 -3.557 3.005 -2.099 H29 X85 55 X85 H30 H30 H 0 1 N N N -61.891 -46.994 -7.080 -5.429 4.640 -2.161 H30 X85 56 # 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 X85 C1 C2 SING Y N 1 X85 C1 H1 SING N N 2 X85 C2 N15 SING N N 3 X85 C3 N10 SING N N 4 X85 C3 C2 DOUB Y N 5 X85 C4 C3 SING Y N 6 X85 C4 H4 SING N N 7 X85 C5 C4 DOUB Y N 8 X85 C5 C6 SING Y N 9 X85 C6 C1 DOUB Y N 10 X85 C7 C5 SING N N 11 X85 N8 C7 SING N N 12 X85 N8 H1N8 SING N N 13 X85 N8 H2N8 SING N N 14 X85 O9 C7 DOUB N N 15 X85 N10 O12 SING N N 16 X85 O11 N10 DOUB N N 17 X85 N13 C6 SING N N 18 X85 N13 C14 SING N N 19 X85 N13 HN13 SING N N 20 X85 C14 C28 SING N N 21 X85 C14 H114 SING N N 22 X85 C14 H214 SING N N 23 X85 N15 C16 SING N N 24 X85 N15 HN15 SING N N 25 X85 C16 C17 SING N N 26 X85 C16 H116 SING N N 27 X85 C16 H216 SING N N 28 X85 C17 C18 SING N N 29 X85 C17 H117 SING N N 30 X85 C17 H217 SING N N 31 X85 C18 N21 SING N N 32 X85 C18 H118 SING N N 33 X85 C18 H218 SING N N 34 X85 C19 H119 SING N N 35 X85 C19 H219 SING N N 36 X85 C20 C19 SING N N 37 X85 C20 H120 SING N N 38 X85 C20 H220 SING N N 39 X85 N21 C20 SING N N 40 X85 N21 C22 SING N N 41 X85 C22 C23 SING N N 42 X85 C22 H122 SING N N 43 X85 C22 H222 SING N N 44 X85 C23 H123 SING N N 45 X85 C23 H223 SING N N 46 X85 O24 C19 SING N N 47 X85 O24 C23 SING N N 48 X85 C25 C30 SING Y N 49 X85 C25 H25 SING N N 50 X85 N26 C25 DOUB Y N 51 X85 C27 C28 DOUB Y N 52 X85 C27 N26 SING Y N 53 X85 C27 H27 SING N N 54 X85 C28 C29 SING Y N 55 X85 C29 C30 DOUB Y N 56 X85 C29 H29 SING N N 57 X85 C30 H30 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 X85 SMILES ACDLabs 12.01 "[O-][N+](=O)c2cc(C(=O)N)c(NCc1cccnc1)cc2NCCCN3CCOCC3" X85 SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1cc(c(NCCCN2CCOCC2)cc1NCc3cccnc3)[N+]([O-])=O" X85 SMILES CACTVS 3.370 "NC(=O)c1cc(c(NCCCN2CCOCC2)cc1NCc3cccnc3)[N+]([O-])=O" X85 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCN3CCOCC3" X85 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCN3CCOCC3" X85 InChI InChI 1.03 "InChI=1S/C20H26N6O4/c21-20(27)16-11-19(26(28)29)18(23-5-2-6-25-7-9-30-10-8-25)12-17(16)24-14-15-3-1-4-22-13-15/h1,3-4,11-13,23-24H,2,5-10,14H2,(H2,21,27)" X85 InChIKey InChI 1.03 CJWWRAGBHVIPTP-UHFFFAOYSA-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 X85 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide" X85 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-(3-morpholin-4-ylpropylamino)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site X85 "Create component" 2011-03-29 RCSB X85 "Modify descriptor" 2011-06-04 RCSB #