data_706 # _chem_comp.id 706 _chem_comp.name "N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-16 _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 373.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 706 _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 3EFL _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 706 C2 C2 C 0 1 N N N 25.544 3.419 35.146 5.329 2.718 -0.372 C2 706 1 706 C1 C1 C 0 1 N N N 24.310 4.261 34.818 5.525 1.303 0.175 C1 706 2 706 C3 C3 C 0 1 N N N 24.355 5.630 35.501 6.195 1.351 1.549 C3 706 3 706 C28 C28 C 0 1 N N N 23.028 3.514 35.182 6.364 0.462 -0.802 C28 706 4 706 N27 N27 N 0 1 N N N 22.629 2.882 33.915 5.493 -0.647 -1.200 N27 706 5 706 C26 C26 C 0 1 Y N N 23.253 3.427 32.871 4.255 -0.537 -0.565 C26 706 6 706 C22 C22 C 0 1 Y N N 23.020 3.271 31.507 3.138 -1.368 -0.656 C22 706 7 706 C25 C25 C 0 1 Y N N 24.154 4.401 33.303 4.199 0.581 0.259 C25 706 8 706 C23 C23 C 0 1 Y N N 24.800 5.211 32.374 3.056 0.870 0.980 C23 706 9 706 C24 C24 C 0 1 Y N N 24.552 5.053 31.014 1.950 0.046 0.892 C24 706 10 706 C13 C13 C 0 1 Y N N 23.654 4.083 30.573 1.992 -1.078 0.065 C13 706 11 706 N12 N12 N 0 1 N N N 23.314 4.017 29.284 0.876 -1.916 -0.030 N12 706 12 706 C10 C10 C 0 1 N N N 24.211 4.023 28.301 -0.365 -1.398 0.061 C10 706 13 706 O11 O11 O 0 1 N N N 25.424 4.091 28.481 -0.517 -0.194 0.132 O11 706 14 706 C8 C8 C 0 1 Y N N 23.647 3.967 26.877 -1.537 -2.292 0.075 C8 706 15 706 C9 C9 C 0 1 Y N N 22.323 4.318 26.629 -1.373 -3.681 0.115 C9 706 16 706 C4 C4 C 0 1 Y N N 21.869 4.397 25.319 -2.506 -4.476 0.127 C4 706 17 706 C5 C5 C 0 1 Y N N 22.751 4.116 24.277 -3.755 -3.883 0.099 C5 706 18 706 N6 N6 N 0 1 Y N N 24.002 3.776 24.540 -3.889 -2.572 0.061 N6 706 19 706 C7 C7 C 0 1 Y N N 24.477 3.690 25.793 -2.840 -1.764 0.053 C7 706 20 706 N14 N14 N 0 1 N N N 25.747 3.347 25.995 -3.026 -0.395 0.018 N14 706 21 706 C15 C15 C 0 1 N N N 26.607 2.918 24.880 -4.376 0.157 -0.124 C15 706 22 706 C16 C16 C 0 1 Y N N 27.224 4.124 24.165 -4.305 1.663 -0.134 C16 706 23 706 C17 C17 C 0 1 Y N N 26.964 5.420 24.596 -4.152 2.358 -1.324 C17 706 24 706 C18 C18 C 0 1 Y N N 27.562 6.483 23.927 -4.091 3.738 -1.295 C18 706 25 706 N19 N19 N 0 1 Y N N 28.363 6.261 22.898 -4.175 4.393 -0.154 N19 706 26 706 C20 C20 C 0 1 Y N N 28.633 5.042 22.460 -4.321 3.765 0.997 C20 706 27 706 C21 C21 C 0 1 Y N N 28.070 3.930 23.079 -4.395 2.386 1.045 C21 706 28 706 H2 H2 H 0 1 N N N 26.107 3.217 34.223 6.297 3.213 -0.454 H2 706 29 706 H2A H2A H 0 1 N N N 26.184 3.967 35.853 4.863 2.666 -1.356 H2A 706 30 706 H2B H2B H 0 1 N N N 25.228 2.467 35.599 4.688 3.283 0.304 H2B 706 31 706 H3 H3 H 0 1 N N N 24.366 5.496 36.593 5.562 1.904 2.243 H3 706 32 706 H3A H3A H 0 1 N N N 25.264 6.166 35.189 6.339 0.336 1.919 H3A 706 33 706 H3B H3B H 0 1 N N N 23.468 6.213 35.212 7.162 1.847 1.465 H3B 706 34 706 H28 H28 H 0 1 N N N 23.206 2.765 35.968 6.641 1.057 -1.672 H28 706 35 706 H28A H28A H 0 0 N N N 22.251 4.176 35.592 7.256 0.082 -0.303 H28A 706 36 706 HN27 HN27 H 0 0 N N N 22.860 1.910 33.955 5.740 -1.354 -1.816 HN27 706 37 706 H22 H22 H 0 1 N N N 22.336 2.507 31.169 3.168 -2.241 -1.292 H22 706 38 706 H23 H23 H 0 1 N N N 25.496 5.965 32.710 3.027 1.742 1.616 H23 706 39 706 H24 H24 H 0 1 N N N 25.057 5.684 30.298 1.058 0.273 1.457 H24 706 40 706 HN12 HN12 H 0 0 N N N 22.344 3.961 29.047 0.996 -2.870 -0.162 HN12 706 41 706 H9 H9 H 0 1 N N N 21.653 4.528 27.450 -0.388 -4.122 0.137 H9 706 42 706 H4 H4 H 0 1 N N N 20.846 4.673 25.110 -2.415 -5.552 0.158 H4 706 43 706 H5 H5 H 0 1 N N N 22.412 4.176 23.253 -4.638 -4.506 0.108 H5 706 44 706 HN14 HN14 H 0 0 N N N 26.188 4.156 26.382 -2.264 0.201 0.088 HN14 706 45 706 H15 H15 H 0 1 N N N 27.415 2.285 25.275 -4.815 -0.192 -1.058 H15 706 46 706 H15A H15A H 0 0 N N N 25.993 2.359 24.159 -4.993 -0.171 0.713 H15A 706 47 706 H17 H17 H 0 1 N N N 26.309 5.598 25.436 -4.082 1.827 -2.262 H17 706 48 706 H18 H18 H 0 1 N N N 27.371 7.496 24.250 -3.972 4.286 -2.218 H18 706 49 706 H20 H20 H 0 1 N N N 29.295 4.909 21.617 -4.386 4.335 1.911 H20 706 50 706 H21 H21 H 0 1 N N N 28.286 2.934 22.722 -4.519 1.878 1.990 H21 706 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 706 C2 C1 SING N N 1 706 C1 C3 SING N N 2 706 C1 C28 SING N N 3 706 C1 C25 SING N N 4 706 C28 N27 SING N N 5 706 N27 C26 SING N N 6 706 C26 C22 DOUB Y N 7 706 C26 C25 SING Y N 8 706 C22 C13 SING Y N 9 706 C25 C23 DOUB Y N 10 706 C23 C24 SING Y N 11 706 C24 C13 DOUB Y N 12 706 C13 N12 SING N N 13 706 N12 C10 SING N N 14 706 C10 O11 DOUB N N 15 706 C10 C8 SING N N 16 706 C8 C9 DOUB Y N 17 706 C8 C7 SING Y N 18 706 C9 C4 SING Y N 19 706 C4 C5 DOUB Y N 20 706 C5 N6 SING Y N 21 706 N6 C7 DOUB Y N 22 706 C7 N14 SING N N 23 706 N14 C15 SING N N 24 706 C15 C16 SING N N 25 706 C16 C17 DOUB Y N 26 706 C16 C21 SING Y N 27 706 C17 C18 SING Y N 28 706 C18 N19 DOUB Y N 29 706 N19 C20 SING Y N 30 706 C20 C21 DOUB Y N 31 706 C2 H2 SING N N 32 706 C2 H2A SING N N 33 706 C2 H2B SING N N 34 706 C3 H3 SING N N 35 706 C3 H3A SING N N 36 706 C3 H3B SING N N 37 706 C28 H28 SING N N 38 706 C28 H28A SING N N 39 706 N27 HN27 SING N N 40 706 C22 H22 SING N N 41 706 C23 H23 SING N N 42 706 C24 H24 SING N N 43 706 N12 HN12 SING N N 44 706 C9 H9 SING N N 45 706 C4 H4 SING N N 46 706 C5 H5 SING N N 47 706 N14 HN14 SING N N 48 706 C15 H15 SING N N 49 706 C15 H15A SING N N 50 706 C17 H17 SING N N 51 706 C18 H18 SING N N 52 706 C20 H20 SING N N 53 706 C21 H21 SING N N 54 # 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 706 SMILES ACDLabs 10.04 "O=C(c2cccnc2NCc1ccncc1)Nc3ccc4c(c3)NCC4(C)C" 706 SMILES_CANONICAL CACTVS 3.341 "CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc12" 706 SMILES CACTVS 3.341 "CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc12" 706 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(CNc2c1ccc(c2)NC(=O)c3cccnc3NCc4ccncc4)C" 706 SMILES "OpenEye OEToolkits" 1.5.0 "CC1(CNc2c1ccc(c2)NC(=O)c3cccnc3NCc4ccncc4)C" 706 InChI InChI 1.03 "InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)" 706 InChIKey InChI 1.03 RAHBGWKEPAQNFF-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 706 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide" 706 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 706 "Create component" 2008-09-16 RCSB 706 "Modify aromatic_flag" 2011-06-04 RCSB 706 "Modify descriptor" 2011-06-04 RCSB #