data_PZL # _chem_comp.id PZL _chem_comp.name "3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H10 Br Cl F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-29 _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 458.671 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PZL _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 3DYA _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 PZL N19 N19 N 0 1 N N N 49.394 66.211 23.546 -4.549 -4.620 1.432 N19 PZL 1 PZL C16 C16 C 0 1 N N N 49.177 65.748 22.507 -3.836 -3.833 1.029 C16 PZL 2 PZL C13 C13 C 0 1 Y N N 48.954 65.065 21.454 -2.937 -2.841 0.521 C13 PZL 3 PZL C12 C12 C 0 1 Y N N 48.889 63.686 21.591 -2.247 -3.066 -0.672 C12 PZL 4 PZL C11 C11 C 0 1 Y N N 48.616 62.902 20.485 -1.380 -2.106 -1.159 C11 PZL 5 PZL CL15 CL15 CL 0 0 N N N 48.571 61.126 20.625 -0.523 -2.387 -2.642 CL15 PZL 6 PZL C10 C10 C 0 1 Y N N 48.405 63.470 19.249 -1.195 -0.922 -0.468 C10 PZL 7 PZL C14 C14 C 0 1 Y N N 48.737 65.652 20.209 -2.752 -1.643 1.213 C14 PZL 8 PZL C9 C9 C 0 1 Y N N 48.465 64.841 19.107 -1.877 -0.690 0.719 C9 PZL 9 PZL O8 O8 O 0 1 N N N 48.211 65.376 17.864 -1.690 0.475 1.394 O8 PZL 10 PZL C3 C3 C 0 1 Y N N 48.846 64.976 16.729 -0.826 1.384 0.869 C3 PZL 11 PZL C4 C4 C 0 1 Y N N 48.045 64.598 15.708 -1.285 2.350 -0.014 C4 PZL 12 PZL BR17 BR17 BR 0 0 N N N 46.214 64.682 16.097 -3.114 2.404 -0.490 BR17 PZL 13 PZL C2 C2 C 0 1 Y N N 50.219 64.958 16.596 0.518 1.351 1.222 C2 PZL 14 PZL F5 F5 F 0 1 N N N 50.946 65.345 17.641 0.968 0.415 2.086 F5 PZL 15 PZL C6 C6 C 0 1 Y N N 50.782 64.517 15.396 1.394 2.278 0.687 C6 PZL 16 PZL C7 C7 C 0 1 Y N N 49.953 64.146 14.346 0.934 3.236 -0.198 C7 PZL 17 PZL C1 C1 C 0 1 Y N N 48.573 64.171 14.494 -0.404 3.274 -0.546 C1 PZL 18 PZL C18 C18 C 0 1 N N N 52.276 64.517 15.159 2.852 2.244 1.069 C18 PZL 19 PZL C26 C26 C 0 1 Y N N 52.485 65.899 14.566 3.579 1.262 0.187 C26 PZL 20 PZL N27 N27 N 0 1 Y N N 52.370 66.241 13.261 4.149 1.528 -0.954 N27 PZL 21 PZL N28 N28 N 0 1 Y N N 52.587 67.625 13.112 4.726 0.370 -1.486 N28 PZL 22 PZL C24 C24 C 0 1 Y N N 52.798 68.094 14.340 4.504 -0.676 -0.633 C24 PZL 23 PZL N20 N20 N 0 1 Y N N 53.048 69.377 14.707 4.820 -1.964 -0.640 N20 PZL 24 PZL C25 C25 C 0 1 Y N N 52.736 67.068 15.253 3.776 -0.154 0.460 C25 PZL 25 PZL C23 C23 C 0 1 Y N N 52.938 67.331 16.599 3.419 -1.026 1.495 C23 PZL 26 PZL C22 C22 C 0 1 Y N N 53.202 68.640 17.006 3.804 -2.337 1.381 C22 PZL 27 PZL N21 N21 N 0 1 Y N N 53.250 69.630 16.092 4.476 -2.747 0.318 N21 PZL 28 PZL H12 H12 H 0 1 N N N 49.051 63.228 22.555 -2.389 -3.989 -1.213 H12 PZL 29 PZL H10 H10 H 0 1 N N N 48.193 62.845 18.394 -0.516 -0.175 -0.853 H10 PZL 30 PZL H14 H14 H 0 1 N N N 48.779 66.725 20.098 -3.287 -1.462 2.134 H14 PZL 31 PZL H7 H7 H 0 1 N N N 50.385 63.835 13.406 1.620 3.958 -0.615 H7 PZL 32 PZL H1 H1 H 0 1 N N N 47.925 63.866 13.686 -0.761 4.026 -1.234 H1 PZL 33 PZL H18 H18 H 0 1 N N N 52.846 64.372 16.089 3.284 3.236 0.940 H18 PZL 34 PZL H18A H18A H 0 0 N N N 52.626 63.697 14.515 2.947 1.938 2.110 H18A PZL 35 PZL HN28 HN28 H 0 0 N N N 52.583 68.148 12.259 5.206 0.316 -2.327 HN28 PZL 36 PZL H23 H23 H 0 1 N N N 52.892 66.532 17.325 2.861 -0.679 2.352 H23 PZL 37 PZL H22 H22 H 0 1 N N N 53.367 68.859 18.051 3.547 -3.041 2.159 H22 PZL 38 # 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 PZL N19 C16 TRIP N N 1 PZL C16 C13 SING N N 2 PZL C13 C12 DOUB Y N 3 PZL C13 C14 SING Y N 4 PZL C12 C11 SING Y N 5 PZL C11 CL15 SING N N 6 PZL C11 C10 DOUB Y N 7 PZL C10 C9 SING Y N 8 PZL C14 C9 DOUB Y N 9 PZL C9 O8 SING N N 10 PZL O8 C3 SING N N 11 PZL C3 C4 DOUB Y N 12 PZL C3 C2 SING Y N 13 PZL C4 BR17 SING N N 14 PZL C4 C1 SING Y N 15 PZL C2 F5 SING N N 16 PZL C2 C6 DOUB Y N 17 PZL C6 C7 SING Y N 18 PZL C6 C18 SING N N 19 PZL C7 C1 DOUB Y N 20 PZL C18 C26 SING N N 21 PZL C26 N27 DOUB Y N 22 PZL C26 C25 SING Y N 23 PZL N27 N28 SING Y N 24 PZL N28 C24 SING Y N 25 PZL C24 N20 DOUB Y N 26 PZL C24 C25 SING Y N 27 PZL N20 N21 SING Y N 28 PZL C25 C23 DOUB Y N 29 PZL C23 C22 SING Y N 30 PZL C22 N21 DOUB Y N 31 PZL C12 H12 SING N N 32 PZL C10 H10 SING N N 33 PZL C14 H14 SING N N 34 PZL C7 H7 SING N N 35 PZL C1 H1 SING N N 36 PZL C18 H18 SING N N 37 PZL C18 H18A SING N N 38 PZL N28 HN28 SING N N 39 PZL C23 H23 SING N N 40 PZL C22 H22 SING N N 41 # 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 PZL SMILES ACDLabs 10.04 "N#Cc4cc(Oc1c(Br)ccc(c1F)Cc3nnc2nnccc23)cc(Cl)c4" PZL SMILES_CANONICAL CACTVS 3.341 "Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc4cc(Cl)cc(c4)C#N" PZL SMILES CACTVS 3.341 "Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc4cc(Cl)cc(c4)C#N" PZL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1Cc2c3ccnnc3[nH]n2)F)Oc4cc(cc(c4)Cl)C#N)Br" PZL SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1Cc2c3ccnnc3[nH]n2)F)Oc4cc(cc(c4)Cl)C#N)Br" PZL InChI InChI 1.03 "InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)" PZL InChIKey InChI 1.03 OHQMEDBYNUAVNE-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 PZL "SYSTEMATIC NAME" ACDLabs 10.04 "3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile" PZL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[6-bromo-2-fluoro-3-(1H-pyrazolo[5,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chloro-benzonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PZL "Create component" 2008-07-29 RCSB PZL "Modify aromatic_flag" 2011-06-04 RCSB PZL "Modify descriptor" 2011-06-04 RCSB #