data_X87 # _chem_comp.id X87 _chem_comp.name "4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-23 _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 344.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X87 _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 3R73 _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 X87 N01 N01 N 0 1 N N N 63.820 45.897 -12.328 1.785 -0.325 0.051 N01 X87 1 X87 N02 N02 N 0 1 N N N 66.824 45.613 -15.117 1.023 -4.443 0.045 N02 X87 2 X87 N03 N03 N 0 1 Y N N 61.933 47.287 -8.120 5.610 1.519 -1.145 N03 X87 3 X87 N04 N04 N 0 1 N N N 66.459 43.678 -9.075 -2.936 0.601 0.068 N04 X87 4 X87 N05 N05 N 0 1 N N N 66.293 42.099 -4.943 -4.949 5.061 -0.003 N05 X87 5 X87 N06 N06 N 1 1 N N N 68.646 43.827 -10.767 -3.562 -2.151 -0.021 N06 X87 6 X87 C07 C07 C 0 1 Y N N 67.364 44.926 -12.400 -1.138 -2.585 -0.028 C07 X87 7 X87 C08 C08 C 0 1 Y N N 66.112 45.474 -12.833 0.190 -2.147 -0.011 C08 X87 8 X87 C09 C09 C 0 1 Y N N 64.973 45.400 -11.955 0.470 -0.770 0.033 C09 X87 9 X87 C10 C10 C 0 1 Y N N 65.123 44.774 -10.669 -0.575 0.140 0.059 C10 X87 10 X87 C11 C11 C 0 1 Y N N 66.364 44.231 -10.242 -1.888 -0.312 0.042 C11 X87 11 X87 C12 C12 C 0 1 Y N N 67.505 44.305 -11.115 -2.159 -1.679 -0.002 C12 X87 12 X87 C13 C13 C 0 1 N N N 66.031 46.061 -14.092 1.290 -3.124 -0.039 C13 X87 13 X87 C14 C14 C 0 1 N N N 62.547 45.732 -11.562 2.075 1.108 -0.049 C14 X87 14 X87 C15 C15 C 0 1 Y N N 62.425 46.771 -10.465 3.566 1.323 -0.007 C15 X87 15 X87 C16 C16 C 0 1 Y N N 62.058 46.391 -9.159 4.306 1.331 -1.174 C16 X87 16 X87 C17 C17 C 0 1 Y N N 62.185 48.620 -8.388 6.259 1.706 -0.012 C17 X87 17 X87 C18 C18 C 0 1 Y N N 62.558 49.093 -9.659 5.586 1.711 1.195 C18 X87 18 X87 C19 C19 C 0 1 Y N N 62.677 48.148 -10.709 4.213 1.516 1.204 C19 X87 19 X87 C20 C20 C 0 1 N N N 65.383 42.823 -8.513 -2.658 2.037 -0.015 C20 X87 20 X87 C21 C21 C 0 1 N N N 65.346 42.980 -6.997 -3.975 2.815 0.036 C21 X87 21 X87 C22 C22 C 0 1 N N N 66.128 41.840 -6.351 -3.685 4.315 -0.051 C22 X87 22 X87 O23 O23 O 0 1 N N N 65.253 46.962 -14.312 2.441 -2.742 -0.136 O23 X87 23 X87 O24 O24 O 0 1 N N N 68.731 42.789 -9.957 -3.874 -3.158 0.588 O24 X87 24 X87 O25 O25 O -1 1 N N N 69.760 44.366 -11.223 -4.405 -1.531 -0.644 O25 X87 25 X87 HN01 HN01 H 0 0 N N N 63.968 46.885 -12.368 2.512 -0.962 0.133 HN01 X87 26 X87 HN02 HN02 H 0 0 N N N 66.752 46.030 -16.023 0.105 -4.747 0.122 HN02 X87 27 X87 HN0A HN0A H 0 0 N N N 67.474 44.870 -14.958 1.748 -5.086 0.027 HN0A X87 28 X87 HN04 HN04 H 0 0 N N N 67.267 43.091 -9.124 -3.851 0.287 0.142 HN04 X87 29 X87 HN05 HN05 H 0 0 N N N 66.806 41.350 -4.524 -5.475 4.828 0.826 HN05 X87 30 X87 HN0B HN0B H 0 0 N N N 66.793 42.956 -4.818 -4.784 6.055 -0.059 HN0B X87 31 X87 H07 H07 H 0 1 N N N 68.220 44.982 -13.056 -1.357 -3.642 -0.067 H07 X87 32 X87 H10 H10 H 0 1 N N N 64.269 44.715 -10.010 -0.368 1.200 0.094 H10 X87 33 X87 H14 H14 H 0 1 N N N 61.699 45.844 -12.254 1.679 1.494 -0.988 H14 X87 34 X87 H14A H14A H 0 0 N N N 62.533 44.731 -11.107 1.608 1.632 0.785 H14A X87 35 X87 H16 H16 H 0 1 N N N 61.865 45.347 -8.963 3.809 1.181 -2.122 H16 X87 36 X87 H17 H17 H 0 1 N N N 62.091 49.333 -7.582 7.328 1.856 -0.027 H17 X87 37 X87 H18 H18 H 0 1 N N N 62.748 50.142 -9.830 6.122 1.864 2.120 H18 X87 38 X87 H19 H19 H 0 1 N N N 62.960 48.476 -11.698 3.661 1.516 2.132 H19 X87 39 X87 H20 H20 H 0 1 N N N 64.415 43.128 -8.936 -2.028 2.335 0.823 H20 X87 40 X87 H20A H20A H 0 0 N N N 65.581 41.771 -8.768 -2.144 2.254 -0.951 H20A X87 41 X87 H21 H21 H 0 1 N N N 65.800 43.942 -6.716 -4.605 2.517 -0.803 H21 X87 42 X87 H21A H21A H 0 0 N N N 64.302 42.952 -6.650 -4.489 2.598 0.972 H21A X87 43 X87 H22 H22 H 0 1 N N N 67.117 41.761 -6.826 -3.171 4.531 -0.987 H22 X87 44 X87 H22A H22A H 0 0 N N N 65.578 40.897 -6.487 -3.055 4.612 0.787 H22A X87 45 # 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 X87 N01 C09 SING N N 1 X87 N01 C14 SING N N 2 X87 N01 HN01 SING N N 3 X87 N02 C13 SING N N 4 X87 N02 HN02 SING N N 5 X87 N02 HN0A SING N N 6 X87 N03 C16 DOUB Y N 7 X87 N03 C17 SING Y N 8 X87 N04 C11 SING N N 9 X87 N04 C20 SING N N 10 X87 N04 HN04 SING N N 11 X87 N05 C22 SING N N 12 X87 N05 HN05 SING N N 13 X87 N05 HN0B SING N N 14 X87 N06 C12 SING N N 15 X87 N06 O24 DOUB N N 16 X87 N06 O25 SING N N 17 X87 C07 C08 DOUB Y N 18 X87 C07 C12 SING Y N 19 X87 C07 H07 SING N N 20 X87 C08 C09 SING Y N 21 X87 C08 C13 SING N N 22 X87 C09 C10 DOUB Y N 23 X87 C10 C11 SING Y N 24 X87 C10 H10 SING N N 25 X87 C11 C12 DOUB Y N 26 X87 C13 O23 DOUB N N 27 X87 C14 C15 SING N N 28 X87 C14 H14 SING N N 29 X87 C14 H14A SING N N 30 X87 C15 C16 SING Y N 31 X87 C15 C19 DOUB Y N 32 X87 C16 H16 SING N N 33 X87 C17 C18 DOUB Y N 34 X87 C17 H17 SING N N 35 X87 C18 C19 SING Y N 36 X87 C18 H18 SING N N 37 X87 C19 H19 SING N N 38 X87 C20 C21 SING N N 39 X87 C20 H20 SING N N 40 X87 C20 H20A SING N N 41 X87 C21 C22 SING N N 42 X87 C21 H21 SING N N 43 X87 C21 H21A SING N N 44 X87 C22 H22 SING N N 45 X87 C22 H22A SING N N 46 # 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 X87 SMILES ACDLabs 12.01 "[O-][N+](=O)c2c(NCCCN)cc(NCc1cccnc1)c(C(=O)N)c2" X87 SMILES_CANONICAL CACTVS 3.370 "NCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O" X87 SMILES CACTVS 3.370 "NCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O" X87 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCN" X87 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCN" X87 InChI InChI 1.03 "InChI=1S/C16H20N6O3/c17-4-2-6-20-14-8-13(21-10-11-3-1-5-19-9-11)12(16(18)23)7-15(14)22(24)25/h1,3,5,7-9,20-21H,2,4,6,10,17H2,(H2,18,23)" X87 InChIKey InChI 1.03 RAPSXQPDFJOVLN-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 X87 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide" X87 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-(3-azanylpropylamino)-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 X87 "Create component" 2011-03-23 RCSB X87 "Modify descriptor" 2011-06-04 RCSB #