data_2NS # _chem_comp.id 2NS _chem_comp.name "7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-10 _chem_comp.pdbx_modified_date 2014-02-14 _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 416.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2NS _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 4NW6 _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 2NS C23 C23 C 0 1 N N N -24.396 -0.627 -24.535 5.210 3.449 1.342 C23 2NS 1 2NS O4 O4 O 0 1 N N N -23.894 0.663 -24.180 5.642 2.234 0.726 O4 2NS 2 2NS C17 C17 C 0 1 Y N N -22.559 0.778 -23.888 4.674 1.386 0.287 C17 2NS 3 2NS C16 C16 C 0 1 Y N N -21.654 -0.262 -23.959 3.337 1.721 0.440 C16 2NS 4 2NS C18 C18 C 0 1 Y N N -22.137 2.052 -23.492 5.024 0.187 -0.322 C18 2NS 5 2NS O3 O3 O 0 1 N N N -23.045 3.098 -23.463 6.337 -0.141 -0.477 O3 2NS 6 2NS C22 C22 C 0 1 N N N -23.034 3.956 -24.609 6.952 -0.875 0.584 C22 2NS 7 2NS C19 C19 C 0 1 Y N N -20.799 2.260 -23.139 4.034 -0.679 -0.771 C19 2NS 8 2NS O2 O2 O 0 1 N N N -20.485 3.528 -22.732 4.376 -1.853 -1.366 O2 2NS 9 2NS C21 C21 C 0 1 N N N -19.158 3.772 -22.245 3.306 -2.694 -1.804 C21 2NS 10 2NS C20 C20 C 0 1 Y N N -19.891 1.215 -23.215 2.698 -0.345 -0.612 C20 2NS 11 2NS C15 C15 C 0 1 Y N N -20.318 -0.045 -23.632 2.349 0.856 -0.009 C15 2NS 12 2NS N4 N4 N 0 1 N N N -19.471 -1.174 -23.720 0.999 1.194 0.146 N4 2NS 13 2NS C14 C14 C 0 1 Y N N -18.118 -1.269 -23.663 0.056 0.205 0.314 C14 2NS 14 2NS O1 O1 O 0 1 Y N N -17.418 -0.110 -23.516 -1.273 0.406 0.354 O1 2NS 15 2NS N3 N3 N 0 1 Y N N -17.401 -2.424 -23.677 0.321 -1.069 0.451 N3 2NS 16 2NS C2 C2 C 0 1 Y N N -16.101 -1.935 -23.509 -0.852 -1.746 0.594 C2 2NS 17 2NS C3 C3 C 0 1 Y N N -14.882 -2.614 -23.427 -1.170 -3.094 0.772 C3 2NS 18 2NS C4 C4 C 0 1 Y N N -13.712 -1.875 -23.244 -2.489 -3.481 0.888 C4 2NS 19 2NS C5 C5 C 0 1 Y N N -13.747 -0.489 -23.135 -3.505 -2.544 0.830 C5 2NS 20 2NS C6 C6 C 0 1 Y N N -14.958 0.204 -23.210 -3.207 -1.195 0.653 C6 2NS 21 2NS C1 C1 C 0 1 Y N N -16.116 -0.544 -23.407 -1.876 -0.792 0.531 C1 2NS 22 2NS C7 C7 C 0 1 Y N N -15.028 1.691 -23.020 -4.298 -0.193 0.590 C7 2NS 23 2NS C12 C12 C 0 1 Y N N -14.327 2.348 -21.922 -4.528 0.524 -0.589 C12 2NS 24 2NS N1 N1 N 0 1 Y N N -13.569 1.882 -20.859 -3.936 0.537 -1.834 N1 2NS 25 2NS C13 C13 C 0 1 Y N N -13.265 2.977 -20.189 -4.599 1.456 -2.588 C13 2NS 26 2NS N2 N2 N 0 1 Y N N -13.763 4.114 -20.733 -5.551 2.002 -1.889 N2 2NS 27 2NS C11 C11 C 0 1 Y N N -14.461 3.740 -21.857 -5.563 1.470 -0.640 C11 2NS 28 2NS C10 C10 C 0 1 Y N N -15.210 4.495 -22.762 -6.356 1.686 0.491 C10 2NS 29 2NS C9 C9 C 0 1 Y N N -15.880 3.834 -23.782 -6.120 0.974 1.645 C9 2NS 30 2NS C8 C8 C 0 1 Y N N -15.796 2.451 -23.910 -5.103 0.035 1.701 C8 2NS 31 2NS H1 H1 H 0 1 N N N -25.475 -0.558 -24.739 6.079 4.032 1.646 H1 2NS 32 2NS H2 H2 H 0 1 N N N -23.875 -0.988 -25.434 4.616 4.025 0.632 H2 2NS 33 2NS H3 H3 H 0 1 N N N -24.224 -1.328 -23.705 4.604 3.217 2.218 H3 2NS 34 2NS H4 H4 H 0 1 N N N -21.982 -1.243 -24.268 3.065 2.655 0.909 H4 2NS 35 2NS H5 H5 H 0 1 N N N -23.788 4.747 -24.483 6.902 -0.294 1.504 H5 2NS 36 2NS H6 H6 H 0 1 N N N -22.039 4.412 -24.716 6.429 -1.821 0.722 H6 2NS 37 2NS H7 H7 H 0 1 N N N -23.267 3.368 -25.509 7.995 -1.069 0.333 H7 2NS 38 2NS H8 H8 H 0 1 N N N -19.061 4.830 -21.959 3.716 -3.595 -2.259 H8 2NS 39 2NS H9 H9 H 0 1 N N N -18.967 3.136 -21.368 2.687 -2.968 -0.950 H9 2NS 40 2NS H10 H10 H 0 1 N N N -18.429 3.537 -23.035 2.700 -2.160 -2.536 H10 2NS 41 2NS H11 H11 H 0 1 N N N -18.856 1.377 -22.952 1.928 -1.018 -0.961 H11 2NS 42 2NS H12 H12 H 0 1 N N N -19.947 -2.045 -23.845 0.729 2.126 0.135 H12 2NS 43 2NS H13 H13 H 0 1 N N N -14.846 -3.691 -23.504 -0.384 -3.833 0.818 H13 2NS 44 2NS H14 H14 H 0 1 N N N -12.764 -2.388 -23.186 -2.730 -4.525 1.025 H14 2NS 45 2NS H15 H15 H 0 1 N N N -12.827 0.058 -22.991 -4.533 -2.860 0.922 H15 2NS 46 2NS H16 H16 H 0 1 N N N -13.313 0.938 -20.649 -3.186 -0.007 -2.120 H16 2NS 47 2NS H17 H17 H 0 1 N N N -12.672 2.968 -19.287 -4.368 1.697 -3.615 H17 2NS 48 2NS H19 H19 H 0 1 N N N -15.267 5.570 -22.670 -7.155 2.413 0.459 H19 2NS 49 2NS H20 H20 H 0 1 N N N -16.474 4.400 -24.485 -6.736 1.146 2.516 H20 2NS 50 2NS H21 H21 H 0 1 N N N -16.331 1.957 -24.707 -4.929 -0.516 2.613 H21 2NS 51 # 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 2NS C22 O3 SING N N 1 2NS C23 O4 SING N N 2 2NS O4 C17 SING N N 3 2NS C16 C17 DOUB Y N 4 2NS C16 C15 SING Y N 5 2NS C8 C9 DOUB Y N 6 2NS C8 C7 SING Y N 7 2NS C17 C18 SING Y N 8 2NS C9 C10 SING Y N 9 2NS N4 C14 SING N N 10 2NS N4 C15 SING N N 11 2NS N3 C14 DOUB Y N 12 2NS N3 C2 SING Y N 13 2NS C14 O1 SING Y N 14 2NS C15 C20 DOUB Y N 15 2NS O1 C1 SING Y N 16 2NS C2 C3 DOUB Y N 17 2NS C2 C1 SING Y N 18 2NS C18 O3 SING N N 19 2NS C18 C19 DOUB Y N 20 2NS C3 C4 SING Y N 21 2NS C1 C6 DOUB Y N 22 2NS C4 C5 DOUB Y N 23 2NS C20 C19 SING Y N 24 2NS C6 C5 SING Y N 25 2NS C6 C7 SING N N 26 2NS C19 O2 SING N N 27 2NS C7 C12 DOUB Y N 28 2NS C10 C11 DOUB Y N 29 2NS O2 C21 SING N N 30 2NS C12 C11 SING Y N 31 2NS C12 N1 SING Y N 32 2NS C11 N2 SING Y N 33 2NS N1 C13 SING Y N 34 2NS N2 C13 DOUB Y N 35 2NS C23 H1 SING N N 36 2NS C23 H2 SING N N 37 2NS C23 H3 SING N N 38 2NS C16 H4 SING N N 39 2NS C22 H5 SING N N 40 2NS C22 H6 SING N N 41 2NS C22 H7 SING N N 42 2NS C21 H8 SING N N 43 2NS C21 H9 SING N N 44 2NS C21 H10 SING N N 45 2NS C20 H11 SING N N 46 2NS N4 H12 SING N N 47 2NS C3 H13 SING N N 48 2NS C4 H14 SING N N 49 2NS C5 H15 SING N N 50 2NS N1 H16 SING N N 51 2NS C13 H17 SING N N 52 2NS C10 H19 SING N N 53 2NS C9 H20 SING N N 54 2NS C8 H21 SING N N 55 # 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 2NS SMILES ACDLabs 12.01 "O(c1cc(cc(OC)c1OC)Nc2nc3cccc(c3o2)c5cccc4ncnc45)C" 2NS InChI InChI 1.03 "InChI=1S/C23H20N4O4/c1-28-18-10-13(11-19(29-2)22(18)30-3)26-23-27-17-9-5-7-15(21(17)31-23)14-6-4-8-16-20(14)25-12-24-16/h4-12H,1-3H3,(H,24,25)(H,26,27)" 2NS InChIKey InChI 1.03 ZWUCWBYYVLQXEP-UHFFFAOYSA-N 2NS SMILES_CANONICAL CACTVS 3.385 "COc1cc(Nc2oc3c(cccc3c4cccc5nc[nH]c45)n2)cc(OC)c1OC" 2NS SMILES CACTVS 3.385 "COc1cc(Nc2oc3c(cccc3c4cccc5nc[nH]c45)n2)cc(OC)c1OC" 2NS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1OC)OC)Nc2nc3cccc(c3o2)c4cccc5c4[nH]cn5" 2NS SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1OC)OC)Nc2nc3cccc(c3o2)c4cccc5c4[nH]cn5" # 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 2NS "SYSTEMATIC NAME" ACDLabs 12.01 "7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine" 2NS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-(3H-benzimidazol-4-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-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 2NS "Create component" 2013-12-10 RCSB 2NS "Initial release" 2014-02-19 RCSB #