data_5N2 # _chem_comp.id 5N2 _chem_comp.name "2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H22 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-26 _chem_comp.pdbx_modified_date 2015-11-20 _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 450.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5N2 _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 5ECE _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 5N2 C1 C1 C 0 1 Y N N 14.751 -3.434 44.654 7.494 -0.279 -1.031 C1 5N2 1 5N2 C2 C2 C 0 1 Y N N 14.640 -4.200 43.503 7.628 -1.648 -0.836 C2 5N2 2 5N2 C3 C3 C 0 1 Y N N 13.459 -4.213 42.777 6.591 -2.389 -0.313 C3 5N2 3 5N2 C7 C4 C 0 1 N N N 11.407 -1.672 44.660 3.991 0.273 0.188 C7 5N2 4 5N2 C10 C5 C 0 1 N N N 11.138 -3.375 42.411 4.257 -2.494 0.584 C10 5N2 5 5N2 C12 C6 C 0 1 N N N 11.397 -0.798 45.894 3.809 1.756 -0.009 C12 5N2 6 5N2 C13 C7 C 0 1 Y N N 11.683 0.668 45.652 2.427 2.157 0.440 C13 5N2 7 5N2 C14 C8 C 0 1 Y N N 12.331 1.440 46.616 2.211 2.538 1.752 C14 5N2 8 5N2 C15 C9 C 0 1 Y N N 12.593 2.785 46.389 0.945 2.907 2.172 C15 5N2 9 5N2 C16 C10 C 0 1 Y N N 12.212 3.376 45.192 -0.110 2.897 1.283 C16 5N2 10 5N2 C19 C11 C 0 1 N N N 11.112 3.147 42.879 -1.023 2.506 -1.002 C19 5N2 11 5N2 C22 C12 C 0 1 N N N 9.874 5.164 43.836 -2.432 1.468 0.717 C22 5N2 12 5N2 C27 C13 C 0 1 Y N N 6.571 6.100 42.320 -4.804 -1.196 -0.209 C27 5N2 13 5N2 C30 C14 C 0 1 Y N N 4.195 7.486 41.988 -6.014 -3.647 -0.173 C30 5N2 14 5N2 C31 C15 C 0 1 Y N N 4.582 6.913 43.187 -4.745 -3.453 -0.689 C31 5N2 15 5N2 C33 C16 C 0 1 N N N 7.133 6.680 39.847 -6.777 -0.162 0.848 C33 5N2 16 5N2 C4 C17 C 0 1 Y N N 12.386 -3.416 43.185 5.396 -1.756 0.023 C4 5N2 17 5N2 C5 C18 C 0 1 Y N N 12.523 -2.584 44.315 5.258 -0.363 -0.175 C5 5N2 18 5N2 C6 C19 C 0 1 Y N N 13.704 -2.621 45.062 6.322 0.367 -0.706 C6 5N2 19 5N2 N8 N1 N 0 1 N N N 10.297 -1.677 43.999 3.023 -0.441 0.681 N8 5N2 20 5N2 N9 N2 N 0 1 N N N 10.208 -2.513 42.863 3.130 -1.816 0.887 N9 5N2 21 5N2 O11 O1 O 0 1 N N N 10.918 -4.070 41.424 4.328 -3.695 0.772 O11 5N2 22 5N2 C17 C20 C 0 1 Y N N 11.516 2.634 44.232 0.101 2.513 -0.042 C17 5N2 23 5N2 C18 C21 C 0 1 Y N N 11.295 1.274 44.454 1.382 2.147 -0.461 C18 5N2 24 5N2 O20 O2 O 0 1 N N N 11.402 2.479 41.903 -0.880 2.984 -2.110 O20 5N2 25 5N2 N21 N3 N 0 1 N N N 10.422 4.310 42.769 -2.208 1.970 -0.647 N21 5N2 26 5N2 C23 C22 C 0 1 N N N 8.336 5.093 43.827 -2.990 0.044 0.631 C23 5N2 27 5N2 N24 N4 N 0 1 N N N 7.792 5.397 42.493 -4.177 0.038 -0.235 N24 5N2 28 5N2 C25 C23 C 0 1 N N N 8.419 4.600 41.428 -3.835 0.426 -1.610 C25 5N2 29 5N2 C26 C24 C 0 1 N N N 9.926 4.769 41.466 -3.312 1.871 -1.615 C26 5N2 30 5N2 C28 C25 C 0 1 Y N N 6.269 6.735 40.998 -6.098 -1.311 0.327 C28 5N2 31 5N2 C29 C26 C 0 1 Y N N 5.043 7.399 40.895 -6.712 -2.568 0.343 C29 5N2 32 5N2 N32 N5 N 0 1 Y N N 5.716 6.208 43.354 -4.184 -2.260 -0.694 N32 5N2 33 5N2 N34 N6 N 0 1 N N N 7.841 6.603 38.956 -7.315 0.749 1.261 N34 5N2 34 5N2 H1 H1 H 0 1 N N N 15.659 -3.471 45.237 8.320 0.286 -1.438 H1 5N2 35 5N2 H2 H2 H 0 1 N N N 15.480 -4.791 43.170 8.555 -2.136 -1.097 H2 5N2 36 5N2 H3 H3 H 0 1 N N N 13.369 -4.836 41.900 6.704 -3.453 -0.165 H3 5N2 37 5N2 H4 H4 H 0 1 N N N 10.403 -0.878 46.359 4.552 2.294 0.580 H4 5N2 38 5N2 H5 H5 H 0 1 N N N 12.158 -1.182 46.589 3.934 2.001 -1.064 H5 5N2 39 5N2 H6 H6 H 0 1 N N N 12.632 0.987 47.549 3.033 2.547 2.452 H6 5N2 40 5N2 H7 H7 H 0 1 N N N 13.094 3.372 47.145 0.783 3.204 3.197 H7 5N2 41 5N2 H8 H8 H 0 1 N N N 12.454 4.411 45.002 -1.098 3.184 1.612 H8 5N2 42 5N2 H9 H9 H 0 1 N N N 10.249 4.817 44.810 -1.488 1.459 1.263 H9 5N2 43 5N2 H10 H10 H 0 1 N N N 10.192 6.204 43.670 -3.146 2.111 1.231 H10 5N2 44 5N2 H11 H11 H 0 1 N N N 3.245 7.994 41.905 -6.458 -4.631 -0.177 H11 5N2 45 5N2 H12 H12 H 0 1 N N N 3.934 7.040 44.041 -4.204 -4.295 -1.095 H12 5N2 46 5N2 H13 H13 H 0 1 N N N 13.801 -2.019 45.953 6.229 1.432 -0.857 H13 5N2 47 5N2 H14 H14 H 0 1 N N N 9.360 -2.458 42.336 2.374 -2.298 1.257 H14 5N2 48 5N2 H15 H15 H 0 1 N N N 10.817 0.681 43.688 1.554 1.859 -1.487 H15 5N2 49 5N2 H16 H16 H 0 1 N N N 7.940 5.822 44.550 -2.233 -0.620 0.214 H16 5N2 50 5N2 H17 H17 H 0 1 N N N 8.023 4.080 44.119 -3.266 -0.300 1.628 H17 5N2 51 5N2 H18 H18 H 0 1 N N N 8.040 4.936 40.452 -3.065 -0.241 -1.997 H18 5N2 52 5N2 H19 H19 H 0 1 N N N 8.169 3.539 41.573 -4.723 0.359 -2.238 H19 5N2 53 5N2 H20 H20 H 0 1 N N N 10.385 4.172 40.665 -4.114 2.552 -1.328 H20 5N2 54 5N2 H21 H21 H 0 1 N N N 10.183 5.829 41.326 -2.950 2.126 -2.610 H21 5N2 55 5N2 H22 H22 H 0 1 N N N 4.754 7.848 39.956 -7.705 -2.694 0.747 H22 5N2 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 5N2 N34 C33 TRIP N N 1 5N2 C33 C28 SING N N 2 5N2 C29 C28 DOUB Y N 3 5N2 C29 C30 SING Y N 4 5N2 C28 C27 SING Y N 5 5N2 O11 C10 DOUB N N 6 5N2 C25 C26 SING N N 7 5N2 C25 N24 SING N N 8 5N2 C26 N21 SING N N 9 5N2 O20 C19 DOUB N N 10 5N2 C30 C31 DOUB Y N 11 5N2 C27 N24 SING N N 12 5N2 C27 N32 DOUB Y N 13 5N2 C10 N9 SING N N 14 5N2 C10 C4 SING N N 15 5N2 N24 C23 SING N N 16 5N2 N21 C19 SING N N 17 5N2 N21 C22 SING N N 18 5N2 C3 C4 DOUB Y N 19 5N2 C3 C2 SING Y N 20 5N2 N9 N8 SING N N 21 5N2 C19 C17 SING N N 22 5N2 C4 C5 SING Y N 23 5N2 C31 N32 SING Y N 24 5N2 C2 C1 DOUB Y N 25 5N2 C23 C22 SING N N 26 5N2 N8 C7 DOUB N N 27 5N2 C17 C18 DOUB Y N 28 5N2 C17 C16 SING Y N 29 5N2 C5 C7 SING N N 30 5N2 C5 C6 DOUB Y N 31 5N2 C18 C13 SING Y N 32 5N2 C1 C6 SING Y N 33 5N2 C7 C12 SING N N 34 5N2 C16 C15 DOUB Y N 35 5N2 C13 C12 SING N N 36 5N2 C13 C14 DOUB Y N 37 5N2 C15 C14 SING Y N 38 5N2 C1 H1 SING N N 39 5N2 C2 H2 SING N N 40 5N2 C3 H3 SING N N 41 5N2 C12 H4 SING N N 42 5N2 C12 H5 SING N N 43 5N2 C14 H6 SING N N 44 5N2 C15 H7 SING N N 45 5N2 C16 H8 SING N N 46 5N2 C22 H9 SING N N 47 5N2 C22 H10 SING N N 48 5N2 C30 H11 SING N N 49 5N2 C31 H12 SING N N 50 5N2 C6 H13 SING N N 51 5N2 N9 H14 SING N N 52 5N2 C18 H15 SING N N 53 5N2 C23 H16 SING N N 54 5N2 C23 H17 SING N N 55 5N2 C25 H18 SING N N 56 5N2 C25 H19 SING N N 57 5N2 C26 H20 SING N N 58 5N2 C26 H21 SING N N 59 5N2 C29 H22 SING N N 60 # 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 5N2 InChI InChI 1.03 "InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)" 5N2 InChIKey InChI 1.03 ZDDPBFWHZOJFHF-UHFFFAOYSA-N 5N2 SMILES_CANONICAL CACTVS 3.385 "O=C1NN=C(Cc2cccc(c2)C(=O)N3CCN(CC3)c4ncccc4C#N)c5ccccc15" 5N2 SMILES CACTVS 3.385 "O=C1NN=C(Cc2cccc(c2)C(=O)N3CCN(CC3)c4ncccc4C#N)c5ccccc15" 5N2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=NNC2=O)Cc3cccc(c3)C(=O)N4CCN(CC4)c5c(cccn5)C#N" 5N2 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=NNC2=O)Cc3cccc(c3)C(=O)N4CCN(CC4)c5c(cccn5)C#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 5N2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5N2 "Create component" 2015-10-26 RCSB 5N2 "Initial release" 2015-11-25 RCSB #