data_ZDG # _chem_comp.id ZDG _chem_comp.name "4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 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 2016-10-11 _chem_comp.pdbx_modified_date 2016-10-28 _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 542.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZDG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5TGZ _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 ZDG CAE C1 C 0 1 N N N 38.523 35.472 318.733 8.011 -1.367 -0.171 CAE ZDG 1 ZDG CAD C2 C 0 1 N N N 38.396 34.520 317.542 7.277 -2.166 0.908 CAD ZDG 2 ZDG CAA C3 C 0 1 N N N 39.321 33.322 317.752 5.830 -1.919 0.803 CAA ZDG 3 ZDG CAB C4 C 0 1 N N N 39.986 32.350 317.916 4.676 -1.722 0.718 CAB ZDG 4 ZDG CAC C5 C 0 1 Y N N 40.899 31.144 318.140 3.268 -1.482 0.615 CAC ZDG 5 ZDG CAN C6 C 0 1 Y N N 40.495 29.873 317.767 2.775 -0.627 -0.374 CAN ZDG 6 ZDG CAM C7 C 0 1 Y N N 41.333 28.790 317.983 1.422 -0.397 -0.472 CAM ZDG 7 ZDG CAJ C8 C 0 1 Y N N 42.136 31.331 318.729 2.386 -2.107 1.501 CAJ ZDG 8 ZDG CAK C9 C 0 1 Y N N 42.974 30.250 318.943 1.033 -1.876 1.402 CAK ZDG 9 ZDG CAL C10 C 0 1 Y N N 42.574 28.980 318.571 0.541 -1.017 0.416 CAL ZDG 10 ZDG CAO C11 C 0 1 Y N N 43.502 27.787 318.810 -0.912 -0.769 0.310 CAO ZDG 11 ZDG CAS C12 C 0 1 Y N N 43.682 27.126 319.993 -1.895 -1.713 0.201 CAS ZDG 12 ZDG CBB C13 C 0 1 N N N 42.989 27.464 321.309 -1.723 -3.210 0.163 CBB ZDG 13 ZDG NAP N1 N 0 1 Y N N 44.272 27.204 317.897 -1.533 0.449 0.310 NAP ZDG 14 ZDG CAT C14 C 0 1 Y N N 44.405 27.578 316.503 -0.881 1.684 0.407 CAT ZDG 15 ZDG CAY C15 C 0 1 Y N N 45.468 28.377 316.108 -1.183 2.704 -0.488 CAY ZDG 16 ZDG CLA CL1 CL 0 0 N N N 46.670 28.954 317.297 -2.369 2.448 -1.729 CLA ZDG 17 ZDG CAX C16 C 0 1 Y N N 45.608 28.736 314.781 -0.538 3.922 -0.389 CAX ZDG 18 ZDG CAW C17 C 0 1 Y N N 44.691 28.301 313.841 0.408 4.127 0.601 CAW ZDG 19 ZDG CLB CL2 CL 0 0 N N N 44.882 28.769 312.129 1.221 5.656 0.719 CLB ZDG 20 ZDG CAV C18 C 0 1 Y N N 43.629 27.502 314.232 0.710 3.113 1.493 CAV ZDG 21 ZDG CAU C19 C 0 1 Y N N 43.483 27.137 315.563 0.064 1.895 1.402 CAU ZDG 22 ZDG NAQ N2 N 0 1 Y N N 44.952 26.165 318.510 -2.804 0.292 0.203 NAQ ZDG 23 ZDG CAR C20 C 0 1 Y N N 44.589 26.121 319.784 -3.106 -0.990 0.131 CAR ZDG 24 ZDG CBC C21 C 0 1 N N N 45.110 25.114 320.806 -4.461 -1.564 0.002 CBC ZDG 25 ZDG OBE O1 O 0 1 N N N 45.554 25.486 321.839 -4.608 -2.769 -0.056 OBE ZDG 26 ZDG NBD N3 N 0 1 N N N 45.051 23.694 320.486 -5.534 -0.750 -0.053 NBD ZDG 27 ZDG NBF N4 N 0 1 N N N 45.471 22.799 321.298 -6.787 -1.281 -0.173 NBF ZDG 28 ZDG CBG C22 C 0 1 N N N 44.504 21.906 321.461 -7.631 -0.898 0.967 CBG ZDG 29 ZDG CBH C23 C 0 1 N N N 44.877 20.729 322.363 -8.975 -1.625 0.874 CBH ZDG 30 ZDG CBI C24 C 0 1 N N N 46.239 20.104 322.079 -9.662 -1.252 -0.442 CBI ZDG 31 ZDG CBJ C25 C 0 1 N N N 47.221 21.152 321.575 -8.742 -1.616 -1.610 CBJ ZDG 32 ZDG CBK C26 C 0 1 N N N 46.563 22.265 320.772 -7.405 -0.889 -1.446 CBK ZDG 33 ZDG H1 H1 H 0 1 N N N 37.699 35.695 319.426 7.661 -1.678 -1.155 H1 ZDG 34 ZDG H2 H2 H 0 1 N N N 39.481 35.732 319.207 7.813 -0.304 -0.033 H2 ZDG 35 ZDG H4 H4 H 0 1 N N N 38.680 35.046 316.619 7.476 -3.229 0.771 H4 ZDG 36 ZDG H5 H5 H 0 1 N N N 37.356 34.171 317.460 7.628 -1.855 1.892 H5 ZDG 37 ZDG H6 H6 H 0 1 N N N 39.528 29.726 317.308 3.457 -0.148 -1.061 H6 ZDG 38 ZDG H7 H7 H 0 1 N N N 41.019 27.798 317.693 1.041 0.264 -1.237 H7 ZDG 39 ZDG H8 H8 H 0 1 N N N 42.449 32.322 319.023 2.766 -2.771 2.263 H8 ZDG 40 ZDG H9 H9 H 0 1 N N N 43.941 30.399 319.401 0.351 -2.359 2.086 H9 ZDG 41 ZDG H10 H10 H 0 1 N N N 42.048 26.899 321.384 -1.762 -3.606 1.178 H10 ZDG 42 ZDG H11 H11 H 0 1 N N N 43.646 27.195 322.149 -2.522 -3.653 -0.431 H11 ZDG 43 ZDG H12 H12 H 0 1 N N N 42.773 28.542 321.343 -0.760 -3.453 -0.285 H12 ZDG 44 ZDG H13 H13 H 0 1 N N N 46.436 29.358 314.477 -0.771 4.715 -1.084 H13 ZDG 45 ZDG H14 H14 H 0 1 N N N 42.913 27.162 313.499 1.449 3.275 2.264 H14 ZDG 46 ZDG H15 H15 H 0 1 N N N 42.656 26.513 315.866 0.301 1.105 2.099 H15 ZDG 47 ZDG H16 H16 H 0 1 N N N 44.671 23.410 319.606 -5.417 0.212 -0.007 H16 ZDG 48 ZDG H17 H17 H 0 1 N N N 43.635 22.416 321.903 -7.133 -1.173 1.896 H17 ZDG 49 ZDG H18 H18 H 0 1 N N N 44.232 21.509 320.472 -7.799 0.178 0.949 H18 ZDG 50 ZDG H19 H19 H 0 1 N N N 44.875 21.083 323.404 -8.809 -2.702 0.905 H19 ZDG 51 ZDG H20 H20 H 0 1 N N N 44.111 19.949 322.240 -9.607 -1.330 1.712 H20 ZDG 52 ZDG H21 H21 H 0 1 N N N 46.124 19.321 321.315 -10.600 -1.800 -0.532 H21 ZDG 53 ZDG H22 H22 H 0 1 N N N 46.631 19.658 323.005 -9.864 -0.181 -0.456 H22 ZDG 54 ZDG H23 H23 H 0 1 N N N 47.964 20.654 320.935 -8.573 -2.692 -1.618 H23 ZDG 55 ZDG H24 H24 H 0 1 N N N 47.727 21.601 322.443 -9.208 -1.314 -2.548 H24 ZDG 56 ZDG H25 H25 H 0 1 N N N 46.295 21.855 319.787 -7.574 0.188 -1.452 H25 ZDG 57 ZDG H26 H26 H 0 1 N N N 47.302 23.070 320.645 -6.742 -1.158 -2.269 H26 ZDG 58 ZDG O1 O2 O 0 1 N N N ? ? ? 9.416 -1.607 -0.068 O1 ZDG 59 ZDG N1 N5 N 1 1 N N N ? ? ? 10.191 -0.910 -1.027 N1 ZDG 60 ZDG O2 O3 O 0 1 N N N ? ? ? 9.646 -0.185 -1.840 O2 ZDG 61 ZDG O3 O4 O -1 1 N N N ? ? ? 11.402 -1.035 -1.038 O3 ZDG 62 # 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 ZDG CLB CAW SING N N 1 ZDG CAW CAV DOUB Y N 2 ZDG CAW CAX SING Y N 3 ZDG CAV CAU SING Y N 4 ZDG CAX CAY DOUB Y N 5 ZDG CAU CAT DOUB Y N 6 ZDG CAY CAT SING Y N 7 ZDG CAY CLA SING N N 8 ZDG CAT NAP SING N N 9 ZDG CAD CAA SING N N 10 ZDG CAD CAE SING N N 11 ZDG CAA CAB TRIP N N 12 ZDG CAN CAM DOUB Y N 13 ZDG CAN CAC SING Y N 14 ZDG NAP NAQ SING Y N 15 ZDG NAP CAO SING Y N 16 ZDG CAB CAC SING N N 17 ZDG CAM CAL SING Y N 18 ZDG CAC CAJ DOUB Y N 19 ZDG NAQ CAR DOUB Y N 20 ZDG CAL CAO SING N N 21 ZDG CAL CAK DOUB Y N 22 ZDG CAJ CAK SING Y N 23 ZDG CAO CAS DOUB Y N 24 ZDG CAR CAS SING Y N 25 ZDG CAR CBC SING N N 26 ZDG CAS CBB SING N N 27 ZDG NBD CBC SING N N 28 ZDG NBD NBF SING N N 29 ZDG CBK NBF SING N N 30 ZDG CBK CBJ SING N N 31 ZDG CBC OBE DOUB N N 32 ZDG NBF CBG SING N N 33 ZDG CBG CBH SING N N 34 ZDG CBJ CBI SING N N 35 ZDG CBI CBH SING N N 36 ZDG CAE H1 SING N N 37 ZDG CAE H2 SING N N 38 ZDG CAD H4 SING N N 39 ZDG CAD H5 SING N N 40 ZDG CAN H6 SING N N 41 ZDG CAM H7 SING N N 42 ZDG CAJ H8 SING N N 43 ZDG CAK H9 SING N N 44 ZDG CBB H10 SING N N 45 ZDG CBB H11 SING N N 46 ZDG CBB H12 SING N N 47 ZDG CAX H13 SING N N 48 ZDG CAV H14 SING N N 49 ZDG CAU H15 SING N N 50 ZDG NBD H16 SING N N 51 ZDG CBG H17 SING N N 52 ZDG CBG H18 SING N N 53 ZDG CBH H19 SING N N 54 ZDG CBH H20 SING N N 55 ZDG CBI H21 SING N N 56 ZDG CBI H22 SING N N 57 ZDG CBJ H23 SING N N 58 ZDG CBJ H24 SING N N 59 ZDG CBK H25 SING N N 60 ZDG CBK H26 SING N N 61 ZDG CAE O1 SING N N 62 ZDG O1 N1 SING N N 63 ZDG N1 O2 DOUB N N 64 ZDG N1 O3 SING N N 65 # 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 ZDG InChI InChI 1.03 "InChI=1S/C26H25Cl2N5O4/c1-18-24(26(34)30-31-14-4-2-5-15-31)29-32(23-13-12-21(27)17-22(23)28)25(18)20-10-8-19(9-11-20)7-3-6-16-37-33(35)36/h8-13,17H,2,4-6,14-16H2,1H3,(H,30,34)" ZDG InChIKey InChI 1.03 KXXKUWQMQUYUSE-UHFFFAOYSA-N ZDG SMILES_CANONICAL CACTVS 3.385 "Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(cc3)C#CCCO[N+]([O-])=O)C(=O)NN4CCCCC4" ZDG SMILES CACTVS 3.385 "Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(cc3)C#CCCO[N+]([O-])=O)C(=O)NN4CCCCC4" ZDG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)C#CCCO[N+](=O)[O-]" ZDG SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)C#CCCO[N+](=O)[O-]" # 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 ZDG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZDG "Create component" 2016-10-11 PDBJ ZDG "Initial release" 2016-11-02 RCSB #