data_N13 # _chem_comp.id N13 _chem_comp.name "2-{3-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-5-yl}-N-(3-fluorophenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H18 F N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-20 _chem_comp.pdbx_modified_date 2014-01-31 _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 451.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N13 _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 3W18 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 N13 CA CA C 0 1 N N N 8.353 -1.203 9.328 5.113 0.663 0.856 CA N13 1 N13 C29 C29 C 0 1 Y N N 11.493 -0.990 10.887 6.159 -1.742 -0.268 C29 N13 2 N13 C30 C30 C 0 1 Y N N 12.853 -0.968 10.627 6.786 -2.697 -1.048 C30 N13 3 N13 FA FA F 0 1 N N N 13.764 -1.029 11.798 6.050 -3.575 -1.763 FA N13 4 N13 C31 C31 C 0 1 Y N N 13.313 -0.885 9.298 8.169 -2.753 -1.095 C31 N13 5 N13 C32 C32 C 0 1 Y N N 12.403 -0.815 8.239 8.925 -1.856 -0.364 C32 N13 6 N13 C33 C33 C 0 1 Y N N 11.026 -0.836 8.513 8.304 -0.900 0.416 C33 N13 7 N13 C28 C28 C 0 1 Y N N 10.579 -0.931 9.840 6.917 -0.837 0.462 C28 N13 8 N13 NB NB N 0 1 N N N 9.309 -0.993 10.217 6.286 0.131 1.252 NB N13 9 N13 OB OB O 0 1 N N N 8.571 -1.286 8.120 4.650 0.372 -0.227 OB N13 10 N13 C26 C26 C 0 1 N N N 6.928 -1.378 9.939 4.373 1.613 1.761 C26 N13 11 N13 C21 C21 C 0 1 Y N N 7.085 -2.356 11.094 3.101 2.060 1.089 C21 N13 12 N13 C25 C25 C 0 1 Y N N 6.215 -3.201 11.670 1.920 1.403 1.105 C25 N13 13 N13 N22 N22 N 0 1 Y N N 8.259 -2.428 11.672 2.938 3.191 0.368 N22 N13 14 N13 N23 N23 N 0 1 Y N N 8.218 -3.173 12.482 1.613 3.234 -0.083 N23 N13 15 N13 C24 C24 C 0 1 Y N N 7.023 -3.789 12.572 0.995 2.159 0.359 C24 N13 16 N13 C16 C16 C 0 1 Y N N 6.791 -4.702 13.555 -0.426 1.807 0.116 C16 N13 17 N13 C17 C17 C 0 1 Y N N 7.840 -5.339 14.227 -1.196 2.591 -0.732 C17 N13 18 N13 C15 C15 C 0 1 Y N N 5.525 -5.005 14.016 -0.980 0.683 0.739 C15 N13 19 N13 C14 C14 C 0 1 Y N N 5.335 -5.873 15.086 -2.284 0.347 0.524 C14 N13 20 N13 C18 C18 C 0 1 Y N N 6.375 -6.436 15.704 -3.076 1.127 -0.322 C18 N13 21 N13 C19 C19 C 0 1 Y N N 7.624 -6.179 15.273 -2.527 2.257 -0.957 C19 N13 22 N13 N11 N11 N 0 1 Y N N 8.475 -6.859 16.065 -3.524 2.812 -1.719 N11 N13 23 N13 N12 N12 N 0 1 Y N N 7.757 -7.560 16.960 -4.691 2.055 -1.576 N12 N13 24 N13 C13 C13 C 0 1 Y N N 6.462 -7.324 16.711 -4.476 1.050 -0.758 C13 N13 25 N13 C02 C02 C 0 1 Y N N 5.436 -7.795 17.433 -5.459 0.024 -0.358 C02 N13 26 N13 N03 N03 N 0 1 Y N N 5.495 -8.531 18.571 -6.761 -0.026 -0.780 N03 N13 27 N13 C08 C08 C 0 1 Y N N 4.226 -8.705 19.003 -7.341 -1.129 -0.183 C08 N13 28 N13 C04 C04 C 0 1 Y N N 3.724 -9.368 20.038 -8.611 -1.688 -0.224 C04 N13 29 N13 C05 C05 C 0 1 Y N N 2.340 -9.368 20.308 -8.884 -2.826 0.506 C05 N13 30 N13 C06 C06 C 0 1 Y N N 1.474 -8.698 19.424 -7.897 -3.417 1.282 C06 N13 31 N13 C07 C07 C 0 1 Y N N 2.060 -8.037 18.326 -6.633 -2.878 1.336 C07 N13 32 N13 C09 C09 C 0 1 Y N N 3.401 -8.040 18.163 -6.338 -1.724 0.602 C09 N13 33 N13 N01 N01 N 0 1 Y N N 4.169 -7.460 17.205 -5.215 -0.980 0.450 N01 N13 34 N13 H1 H1 H 0 1 N N N 11.141 -1.053 11.906 5.080 -1.698 -0.230 H1 N13 35 N13 H2 H2 H 0 1 N N N 14.374 -0.875 9.096 8.658 -3.499 -1.704 H2 N13 36 N13 H3 H3 H 0 1 N N N 12.756 -0.745 7.221 10.004 -1.905 -0.400 H3 N13 37 N13 H4 H4 H 0 1 N N N 10.312 -0.779 7.704 8.896 -0.200 0.987 H4 N13 38 N13 H5 H5 H 0 1 N N N 9.072 -0.880 11.182 6.693 0.418 2.084 H5 N13 39 N13 H6 H6 H 0 1 N N N 6.547 -0.413 10.304 4.131 1.110 2.697 H6 N13 40 N13 H7 H7 H 0 1 N N N 6.236 -1.784 9.186 4.999 2.481 1.967 H7 N13 41 N13 H8 H8 H 0 1 N N N 5.167 -3.363 11.468 1.722 0.465 1.602 H8 N13 42 N13 H9 H9 H 0 1 N N N 9.064 -1.892 11.418 3.621 3.857 0.193 H9 N13 43 N13 H10 H10 H 0 1 N N N 8.854 -5.157 13.904 -0.764 3.455 -1.214 H10 N13 44 N13 H11 H11 H 0 1 N N N 4.666 -4.559 13.536 -0.371 0.077 1.393 H11 N13 45 N13 H12 H12 H 0 1 N N N 4.332 -6.094 15.421 -2.704 -0.523 1.008 H12 N13 46 N13 H13 H13 H 0 1 N N N 9.473 -6.845 15.999 -3.434 3.606 -2.270 H13 N13 47 N13 H14 H14 H 0 1 N N N 6.323 -8.880 19.009 -7.195 0.596 -1.385 H14 N13 48 N13 H15 H15 H 0 1 N N N 4.389 -9.919 20.686 -9.383 -1.233 -0.826 H15 N13 49 N13 H16 H16 H 0 1 N N N 1.951 -9.874 21.179 -9.872 -3.260 0.473 H16 N13 50 N13 H17 H17 H 0 1 N N N 0.405 -8.691 19.580 -8.124 -4.308 1.850 H17 N13 51 N13 H18 H18 H 0 1 N N N 1.433 -7.525 17.611 -5.870 -3.343 1.943 H18 N13 52 # 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 N13 OB CA DOUB N N 1 N13 C32 C33 DOUB Y N 2 N13 C32 C31 SING Y N 3 N13 C33 C28 SING Y N 4 N13 C31 C30 DOUB Y N 5 N13 CA C26 SING N N 6 N13 CA NB SING N N 7 N13 C28 NB SING N N 8 N13 C28 C29 DOUB Y N 9 N13 C26 C21 SING N N 10 N13 C30 C29 SING Y N 11 N13 C30 FA SING N N 12 N13 C21 C25 DOUB Y N 13 N13 C21 N22 SING Y N 14 N13 C25 C24 SING Y N 15 N13 N22 N23 SING Y N 16 N13 N23 C24 DOUB Y N 17 N13 C24 C16 SING N N 18 N13 C16 C15 DOUB Y N 19 N13 C16 C17 SING Y N 20 N13 C15 C14 SING Y N 21 N13 C17 C19 DOUB Y N 22 N13 C14 C18 DOUB Y N 23 N13 C19 C18 SING Y N 24 N13 C19 N11 SING Y N 25 N13 C18 C13 SING Y N 26 N13 N11 N12 SING Y N 27 N13 C13 N12 DOUB Y N 28 N13 C13 C02 SING N N 29 N13 N01 C02 DOUB Y N 30 N13 N01 C09 SING Y N 31 N13 C02 N03 SING Y N 32 N13 C09 C07 DOUB Y N 33 N13 C09 C08 SING Y N 34 N13 C07 C06 SING Y N 35 N13 N03 C08 SING Y N 36 N13 C08 C04 DOUB Y N 37 N13 C06 C05 DOUB Y N 38 N13 C04 C05 SING Y N 39 N13 C29 H1 SING N N 40 N13 C31 H2 SING N N 41 N13 C32 H3 SING N N 42 N13 C33 H4 SING N N 43 N13 NB H5 SING N N 44 N13 C26 H6 SING N N 45 N13 C26 H7 SING N N 46 N13 C25 H8 SING N N 47 N13 N22 H9 SING N N 48 N13 C17 H10 SING N N 49 N13 C15 H11 SING N N 50 N13 C14 H12 SING N N 51 N13 N11 H13 SING N N 52 N13 N03 H14 SING N N 53 N13 C04 H15 SING N N 54 N13 C05 H16 SING N N 55 N13 C06 H17 SING N N 56 N13 C07 H18 SING N N 57 # 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 N13 SMILES ACDLabs 12.01 "Fc1cccc(c1)NC(=O)Cc2cc(nn2)c6cc5nnc(c4nc3ccccc3n4)c5cc6" N13 InChI InChI 1.03 "InChI=1S/C25H18FN7O/c26-15-4-3-5-16(11-15)27-23(34)13-17-12-21(31-30-17)14-8-9-18-22(10-14)32-33-24(18)25-28-19-6-1-2-7-20(19)29-25/h1-12H,13H2,(H,27,34)(H,28,29)(H,30,31)(H,32,33)" N13 InChIKey InChI 1.03 XLSVGNQXTNEETK-UHFFFAOYSA-N N13 SMILES_CANONICAL CACTVS 3.370 "Fc1cccc(NC(=O)Cc2[nH]nc(c2)c3ccc4c([nH]nc4c5[nH]c6ccccc6n5)c3)c1" N13 SMILES CACTVS 3.370 "Fc1cccc(NC(=O)Cc2[nH]nc(c2)c3ccc4c([nH]nc4c5[nH]c6ccccc6n5)c3)c1" N13 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)c3c4ccc(cc4[nH]n3)c5cc([nH]n5)CC(=O)Nc6cccc(c6)F" N13 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)c3c4ccc(cc4[nH]n3)c5cc([nH]n5)CC(=O)Nc6cccc(c6)F" # 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 N13 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{3-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-5-yl}-N-(3-fluorophenyl)acetamide" N13 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[3-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N13 "Create component" 2012-11-20 PDBJ N13 "Initial release" 2014-02-05 RCSB #