data_BJZ # _chem_comp.id BJZ _chem_comp.name "6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H19 Cl2 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-20 _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 536.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJZ _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 3M6F _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 BJZ C1 C1 C 0 1 Y N N -5.974 -0.355 28.407 -4.903 2.198 0.244 C1 BJZ 1 BJZ C2 C2 C 0 1 Y N N -7.161 0.284 27.980 -3.679 2.035 -0.378 C2 BJZ 2 BJZ C4 C4 C 0 1 Y N N -7.872 1.123 28.896 -2.740 1.164 0.158 C4 BJZ 3 BJZ C5 C5 C 0 1 Y N N -7.327 1.330 30.176 -3.033 0.459 1.317 C5 BJZ 4 BJZ C7 C7 C 0 1 Y N N -6.140 0.688 30.564 -4.259 0.626 1.936 C7 BJZ 5 BJZ C8 C8 C 0 1 Y N N -5.457 -0.173 29.695 -5.193 1.494 1.399 C8 BJZ 6 BJZ CL10 CL10 CL 0 0 N N N -5.516 0.992 32.173 -4.626 -0.255 3.385 CL10 BJZ 7 BJZ N11 N11 N 0 1 N N N -9.104 1.645 28.579 -1.498 0.996 -0.471 N11 BJZ 8 BJZ C12 C12 C 0 1 N N N -10.219 1.570 29.356 -1.173 1.539 -1.652 C12 BJZ 9 BJZ N13 N13 N 0 1 N N N -11.274 2.075 28.698 0.083 1.222 -2.033 N13 BJZ 10 BJZ C14 C14 C 0 1 N N S -10.924 2.456 27.335 0.626 0.379 -0.973 C14 BJZ 11 BJZ C15 C15 C 0 1 N N N -9.400 2.209 27.377 -0.478 0.272 0.042 C15 BJZ 12 BJZ O16 O16 O 0 1 N N N -8.630 2.483 26.451 -0.460 -0.338 1.089 O16 BJZ 13 BJZ C17 C17 C 0 1 N N N -11.215 3.913 26.938 1.900 0.979 -0.359 C17 BJZ 14 BJZ N20 N20 N 0 1 N N N -11.599 3.783 25.529 2.578 -0.204 0.235 N20 BJZ 15 BJZ C21 C21 C 0 1 N N N -11.455 2.427 24.997 2.351 -1.321 -0.709 C21 BJZ 16 BJZ C24 C24 C 0 1 N N R -11.559 1.573 26.249 1.065 -0.994 -1.495 C24 BJZ 17 BJZ C26 C26 C 0 1 Y N N -11.003 0.158 26.176 0.002 -2.026 -1.215 C26 BJZ 18 BJZ C27 C27 C 0 1 Y N N -11.544 -0.819 27.031 -0.884 -2.389 -2.214 C27 BJZ 19 BJZ C29 C29 C 0 1 Y N N -10.965 -2.099 27.120 -1.859 -3.332 -1.965 C29 BJZ 20 BJZ C31 C31 C 0 1 Y N N -9.864 -2.413 26.302 -1.950 -3.922 -0.702 C31 BJZ 21 BJZ C32 C32 C 0 1 Y N N -9.329 -1.477 25.415 -1.051 -3.551 0.301 C32 BJZ 22 BJZ C34 C34 C 0 1 Y N N -9.910 -0.197 25.337 -0.078 -2.609 0.036 C34 BJZ 23 BJZ C36 C36 C 0 1 N N N -9.323 -3.742 26.349 -2.960 -4.902 -0.436 C36 BJZ 24 BJZ N37 N37 N 0 1 N N N -8.879 -4.811 26.393 -3.761 -5.679 -0.226 N37 BJZ 25 BJZ C38 C38 C 0 1 Y N N -12.120 4.826 24.786 3.931 0.033 0.406 C38 BJZ 26 BJZ N39 N39 N 0 1 Y N N -12.414 6.005 25.409 4.440 1.205 0.048 N39 BJZ 27 BJZ C40 C40 C 0 1 Y N N -12.924 7.048 24.694 5.720 1.476 0.192 C40 BJZ 28 BJZ C42 C42 C 0 1 Y N N -13.142 6.981 23.310 6.589 0.525 0.732 C42 BJZ 29 BJZ C43 C43 C 0 1 Y N N -12.827 5.778 22.661 6.077 -0.723 1.120 C43 BJZ 30 BJZ C45 C45 C 0 1 Y N N -12.325 4.687 23.394 4.739 -0.960 0.957 C45 BJZ 31 BJZ C47 C47 C 0 1 N N N -13.669 8.141 22.567 8.022 0.829 0.893 C47 BJZ 32 BJZ O48 O48 O 0 1 N N N -13.764 8.150 21.378 8.771 -0.005 1.364 O48 BJZ 33 BJZ O49 O49 O 0 1 N N N -14.013 9.179 23.339 8.503 2.030 0.517 O49 BJZ 34 BJZ C51 C51 C 0 1 N N N -12.645 2.128 29.250 0.762 1.640 -3.262 C51 BJZ 35 BJZ O55 O55 O 0 1 N N N -10.300 1.110 30.491 -1.923 2.236 -2.306 O55 BJZ 36 BJZ CL56 CL56 CL 0 0 N N N -5.097 -1.371 27.331 -6.075 3.293 -0.422 CL56 BJZ 37 BJZ H2 H2 H 0 1 N N N -7.527 0.141 26.974 -3.454 2.584 -1.280 H2 BJZ 38 BJZ H5 H5 H 0 1 N N N -7.827 1.991 30.869 -2.305 -0.219 1.736 H5 BJZ 39 BJZ H8 H8 H 0 1 N N N -4.558 -0.682 30.010 -6.149 1.623 1.883 H8 BJZ 40 BJZ H17 H17 H 0 1 N N N -12.021 4.351 27.545 2.522 1.433 -1.130 H17 BJZ 41 BJZ H17A H17A H 0 0 N N N -10.333 4.557 27.065 1.649 1.709 0.411 H17A BJZ 42 BJZ H21 H21 H 0 1 N N N -12.244 2.186 24.269 3.194 -1.405 -1.395 H21 BJZ 43 BJZ H21A H21A H 0 0 N N N -10.492 2.288 24.484 2.223 -2.253 -0.158 H21A BJZ 44 BJZ H24 H24 H 0 1 N N N -12.609 1.316 26.454 1.275 -0.945 -2.563 H24 BJZ 45 BJZ H27 H27 H 0 1 N N N -12.414 -0.584 27.626 -0.813 -1.932 -3.190 H27 BJZ 46 BJZ H29 H29 H 0 1 N N N -11.361 -2.831 27.808 -2.551 -3.615 -2.744 H29 BJZ 47 BJZ H32 H32 H 0 1 N N N -8.481 -1.731 24.797 -1.116 -4.003 1.279 H32 BJZ 48 BJZ H34 H34 H 0 1 N N N -9.522 0.524 24.632 0.620 -2.325 0.810 H34 BJZ 49 BJZ H40 H40 H 0 1 N N N -13.170 7.962 25.214 6.101 2.440 -0.110 H40 BJZ 50 BJZ H43 H43 H 0 1 N N N -12.970 5.689 21.594 6.725 -1.479 1.541 H43 BJZ 51 BJZ H45 H45 H 0 1 N N N -12.099 3.754 22.899 4.314 -1.910 1.246 H45 BJZ 52 BJZ HO49 HO49 H 0 0 N N N -14.331 9.889 22.793 9.450 2.183 0.642 HO49 BJZ 53 BJZ H51 H51 H 0 1 N N N -13.320 2.587 28.513 0.093 2.266 -3.853 H51 BJZ 54 BJZ H51A H51A H 0 0 N N N -12.989 1.108 29.477 1.659 2.206 -3.008 H51A BJZ 55 BJZ H51B H51B H 0 0 N N N -12.646 2.729 30.172 1.041 0.759 -3.841 H51B BJZ 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 BJZ CL56 C1 SING N N 1 BJZ C2 C1 DOUB Y N 2 BJZ C1 C8 SING Y N 3 BJZ C2 C4 SING Y N 4 BJZ C2 H2 SING N N 5 BJZ N11 C4 SING N N 6 BJZ C4 C5 DOUB Y N 7 BJZ C5 C7 SING Y N 8 BJZ C5 H5 SING N N 9 BJZ C8 C7 DOUB Y N 10 BJZ C7 CL10 SING N N 11 BJZ C8 H8 SING N N 12 BJZ C15 N11 SING N N 13 BJZ N11 C12 SING N N 14 BJZ N13 C12 SING N N 15 BJZ C12 O55 DOUB N N 16 BJZ C14 N13 SING N N 17 BJZ N13 C51 SING N N 18 BJZ C24 C14 SING N N 19 BJZ C17 C14 SING N N 20 BJZ C14 C15 SING N N 21 BJZ O16 C15 DOUB N N 22 BJZ N20 C17 SING N N 23 BJZ C17 H17 SING N N 24 BJZ C17 H17A SING N N 25 BJZ C38 N20 SING N N 26 BJZ C21 N20 SING N N 27 BJZ C21 C24 SING N N 28 BJZ C21 H21 SING N N 29 BJZ C21 H21A SING N N 30 BJZ C26 C24 SING N N 31 BJZ C24 H24 SING N N 32 BJZ C34 C26 DOUB Y N 33 BJZ C26 C27 SING Y N 34 BJZ C27 C29 DOUB Y N 35 BJZ C27 H27 SING N N 36 BJZ C31 C29 SING Y N 37 BJZ C29 H29 SING N N 38 BJZ C32 C31 DOUB Y N 39 BJZ C31 C36 SING N N 40 BJZ C34 C32 SING Y N 41 BJZ C32 H32 SING N N 42 BJZ C34 H34 SING N N 43 BJZ C36 N37 TRIP N N 44 BJZ C45 C38 DOUB Y N 45 BJZ C38 N39 SING Y N 46 BJZ C40 N39 DOUB Y N 47 BJZ C42 C40 SING Y N 48 BJZ C40 H40 SING N N 49 BJZ C47 C42 SING N N 50 BJZ C43 C42 DOUB Y N 51 BJZ C43 C45 SING Y N 52 BJZ C43 H43 SING N N 53 BJZ C45 H45 SING N N 54 BJZ O48 C47 DOUB N N 55 BJZ C47 O49 SING N N 56 BJZ O49 HO49 SING N N 57 BJZ C51 H51 SING N N 58 BJZ C51 H51A SING N N 59 BJZ C51 H51B 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 BJZ SMILES ACDLabs 12.01 "O=C(O)c1ccc(nc1)N5CC(c2ccc(C#N)cc2)C3(C(=O)N(C(=O)N3C)c4cc(Cl)cc(Cl)c4)C5" BJZ SMILES_CANONICAL CACTVS 3.370 "CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)c4ccc(cn4)C(O)=O)c5cc(Cl)cc(Cl)c5" BJZ SMILES CACTVS 3.370 "CN1C(=O)N(C(=O)[C]12CN(C[CH]2c3ccc(cc3)C#N)c4ccc(cn4)C(O)=O)c5cc(Cl)cc(Cl)c5" BJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)c4ccc(cn4)C(=O)O)c5cc(cc(c5)Cl)Cl" BJZ SMILES "OpenEye OEToolkits" 1.7.0 "CN1C(=O)N(C(=O)C12CN(CC2c3ccc(cc3)C#N)c4ccc(cn4)C(=O)O)c5cc(cc(c5)Cl)Cl" BJZ InChI InChI 1.03 "InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1" BJZ InChIKey InChI 1.03 LILGMDXLRPEBNH-HFZDXXHNSA-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 BJZ "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid" BJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-[(5S,6R)-6-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.4]nonan-8-yl]pyridine-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BJZ "Create component" 2010-04-20 RCSB BJZ "Modify aromatic_flag" 2011-06-04 RCSB BJZ "Modify descriptor" 2011-06-04 RCSB #