data_GZT # _chem_comp.id GZT _chem_comp.name "1-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methyl]-~{N}-methyl-2-oxidanylidene-pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 F2 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-27 _chem_comp.pdbx_modified_date 2019-02-22 _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 322.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZT _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 6I15 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 GZT CAA C1 C 0 1 N N N 32.849 0.752 32.816 5.622 2.455 -0.484 CAA GZT 1 GZT NAB N1 N 0 1 N N N 31.630 0.772 33.639 4.527 1.543 -0.146 NAB GZT 2 GZT CAC C2 C 0 1 N N N 31.405 -0.295 34.417 4.373 0.392 -0.830 CAC GZT 3 GZT OAK O1 O 0 1 N N N 32.149 -1.273 34.476 5.085 0.153 -1.787 OAK GZT 4 GZT CAD C3 C 0 1 N N N 30.242 -0.233 35.176 3.344 -0.576 -0.419 CAD GZT 5 GZT CAE C4 C 0 1 N N N 29.391 0.853 35.080 2.422 -0.256 0.610 CAE GZT 6 GZT OAF O2 O 0 1 N N N 29.673 1.810 34.360 2.476 0.829 1.164 OAF GZT 7 GZT CAG C5 C 0 1 N N N 29.903 -1.255 36.012 3.254 -1.821 -1.039 CAG GZT 8 GZT CAH C6 C 0 1 N N N 28.761 -1.221 36.738 2.266 -2.712 -0.623 CAH GZT 9 GZT CAI C7 C 0 1 N N N 27.961 -0.128 36.624 1.409 -2.364 0.371 CAI GZT 10 GZT NAJ N2 N 0 1 N N N 28.284 0.886 35.811 1.487 -1.154 0.973 NAJ GZT 11 GZT CAW C8 C 0 1 N N N 27.417 2.032 35.785 0.538 -0.816 2.037 CAW GZT 12 GZT CAR C9 C 0 1 Y N N 27.992 3.024 36.596 -0.679 -0.162 1.436 CAR GZT 13 GZT CAQ C10 C 0 1 Y N N 28.177 2.811 37.954 -1.754 -0.936 1.040 CAQ GZT 14 GZT CAP C11 C 0 1 Y N N 28.729 3.750 38.722 -2.874 -0.337 0.487 CAP GZT 15 GZT OAU O3 O 0 1 N N N 29.010 3.658 40.048 -4.046 -0.862 0.024 OAU GZT 16 GZT CAM C12 C 0 1 N N N 29.425 5.006 40.323 -4.634 0.170 -0.790 CAM GZT 17 GZT FAL F1 F 0 1 N N N 28.399 5.612 40.956 -4.235 0.032 -2.124 FAL GZT 18 GZT FAV F2 F 0 1 N N N 30.509 5.025 41.127 -6.029 0.139 -0.690 FAV GZT 19 GZT OAN O4 O 0 1 N N N 29.667 5.748 39.116 -4.111 1.388 -0.229 OAN GZT 20 GZT CAO C13 C 0 1 Y N N 29.100 4.921 38.199 -2.914 1.047 0.332 CAO GZT 21 GZT CAT C14 C 0 1 Y N N 28.924 5.169 36.902 -1.833 1.816 0.730 CAT GZT 22 GZT CAS C15 C 0 1 Y N N 28.366 4.218 36.059 -0.721 1.212 1.286 CAS GZT 23 GZT H1 H1 H 0 1 N N N 32.912 1.681 32.230 5.586 3.325 0.171 H1 GZT 24 GZT H2 H2 H 0 1 N N N 33.731 0.670 33.469 6.575 1.942 -0.354 H2 GZT 25 GZT H3 H3 H 0 1 N N N 32.817 -0.110 32.134 5.521 2.776 -1.521 H3 GZT 26 GZT H4 H4 H 0 1 N N N 30.998 1.547 33.619 3.913 1.767 0.570 H4 GZT 27 GZT H5 H5 H 0 1 N N N 30.559 -2.109 36.097 3.940 -2.091 -1.829 H5 GZT 28 GZT H6 H6 H 0 1 N N N 28.493 -2.039 37.390 2.182 -3.681 -1.092 H6 GZT 29 GZT H7 H7 H 0 1 N N N 27.049 -0.076 37.199 0.647 -3.064 0.683 H7 GZT 30 GZT H8 H8 H 0 1 N N N 27.318 2.403 34.754 0.241 -1.724 2.561 H8 GZT 31 GZT H9 H9 H 0 1 N N N 26.425 1.759 36.174 1.010 -0.129 2.740 H9 GZT 32 GZT H10 H10 H 0 1 N N N 27.870 1.874 38.394 -1.720 -2.009 1.162 H10 GZT 33 GZT H11 H11 H 0 1 N N N 29.221 6.126 36.500 -1.862 2.889 0.611 H11 GZT 34 GZT H12 H12 H 0 1 N N N 28.232 4.419 35.006 0.119 1.814 1.601 H12 GZT 35 # # 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 GZT CAA NAB SING N N 1 GZT NAB CAC SING N N 2 GZT OAF CAE DOUB N N 3 GZT CAC OAK DOUB N N 4 GZT CAC CAD SING N N 5 GZT CAE CAD SING N N 6 GZT CAE NAJ SING N N 7 GZT CAD CAG DOUB N N 8 GZT CAW NAJ SING N N 9 GZT CAW CAR SING N N 10 GZT NAJ CAI SING N N 11 GZT CAG CAH SING N N 12 GZT CAS CAR DOUB Y N 13 GZT CAS CAT SING Y N 14 GZT CAR CAQ SING Y N 15 GZT CAI CAH DOUB N N 16 GZT CAT CAO DOUB Y N 17 GZT CAQ CAP DOUB Y N 18 GZT CAO CAP SING Y N 19 GZT CAO OAN SING N N 20 GZT CAP OAU SING N N 21 GZT OAN CAM SING N N 22 GZT OAU CAM SING N N 23 GZT CAM FAL SING N N 24 GZT CAM FAV SING N N 25 GZT CAA H1 SING N N 26 GZT CAA H2 SING N N 27 GZT CAA H3 SING N N 28 GZT NAB H4 SING N N 29 GZT CAG H5 SING N N 30 GZT CAH H6 SING N N 31 GZT CAI H7 SING N N 32 GZT CAW H8 SING N N 33 GZT CAW H9 SING N N 34 GZT CAQ H10 SING N N 35 GZT CAT H11 SING N N 36 GZT CAS H12 SING N N 37 # # 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 GZT InChI InChI 1.03 "InChI=1S/C15H12F2N2O4/c1-18-13(20)10-3-2-6-19(14(10)21)8-9-4-5-11-12(7-9)23-15(16,17)22-11/h2-7H,8H2,1H3,(H,18,20)" GZT InChIKey InChI 1.03 AUOUHYVJJFEJOE-UHFFFAOYSA-N GZT SMILES_CANONICAL CACTVS 3.385 "CNC(=O)C1=CC=CN(Cc2ccc3OC(F)(F)Oc3c2)C1=O" GZT SMILES CACTVS 3.385 "CNC(=O)C1=CC=CN(Cc2ccc3OC(F)(F)Oc3c2)C1=O" GZT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)C1=CC=CN(C1=O)Cc2ccc3c(c2)OC(O3)(F)F" GZT SMILES "OpenEye OEToolkits" 2.0.6 "CNC(=O)C1=CC=CN(C1=O)Cc2ccc3c(c2)OC(O3)(F)F" # _pdbx_chem_comp_identifier.comp_id GZT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methyl]-~{N}-methyl-2-oxidanylidene-pyridine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GZT "Create component" 2018-10-27 EBI GZT "Initial release" 2019-02-27 RCSB ##