data_R6Z # _chem_comp.id R6Z _chem_comp.name "3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 F3 N9 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-24 _chem_comp.pdbx_modified_date 2020-06-26 _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 401.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R6Z _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 6OOF _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 R6Z C02 C1 C 0 1 N N N -11.689 50.533 34.065 -0.454 0.217 -0.236 C02 R6Z 1 R6Z C03 C2 C 0 1 Y N N -10.213 50.502 33.848 1.019 0.173 -0.117 C03 R6Z 2 R6Z C04 C3 C 0 1 Y N N -9.450 49.867 34.807 1.739 1.349 0.101 C04 R6Z 3 R6Z C05 C4 C 0 1 Y N N -8.095 49.792 34.615 3.115 1.308 0.212 C05 R6Z 4 R6Z C06 C5 C 0 1 N N N -7.212 49.131 35.645 3.886 2.581 0.447 C06 R6Z 5 R6Z C10 C6 C 0 1 Y N N -7.530 50.314 33.485 3.787 0.106 0.110 C10 R6Z 6 R6Z C11 C7 C 0 1 Y N N -8.307 50.934 32.542 3.078 -1.077 -0.108 C11 R6Z 7 R6Z C12 C8 C 0 1 Y N N -7.646 51.484 31.323 3.800 -2.365 -0.211 C12 R6Z 8 R6Z C17 C9 C 0 1 Y N N -9.652 51.033 32.703 1.691 -1.044 -0.216 C17 R6Z 9 R6Z C19 C10 C 0 1 Y N N -13.781 51.805 33.605 -2.484 1.453 -0.355 C19 R6Z 10 R6Z C20 C11 C 0 1 Y N N -14.346 52.400 32.488 -3.292 0.401 0.048 C20 R6Z 11 R6Z C21 C12 C 0 1 Y N N -15.705 52.661 32.446 -4.668 0.465 -0.163 C21 R6Z 12 R6Z C22 C13 C 0 1 Y N N -16.263 53.293 31.154 -5.538 -0.654 0.264 C22 R6Z 13 R6Z C27 C14 C 0 1 Y N N -16.470 52.300 33.536 -5.224 1.588 -0.779 C27 R6Z 14 R6Z C28 C15 C 0 1 Y N N -15.903 51.715 34.655 -4.411 2.630 -1.176 C28 R6Z 15 R6Z C29 C16 C 0 1 Y N N -14.533 51.460 34.707 -3.046 2.566 -0.967 C29 R6Z 16 R6Z F07 F1 F 0 1 N N N -6.025 49.697 35.812 2.997 3.660 0.515 F07 R6Z 17 R6Z F08 F2 F 0 1 N N N -7.016 47.828 35.379 4.593 2.483 1.651 F08 R6Z 18 R6Z F09 F3 F 0 1 N N N -7.797 49.188 36.857 4.785 2.783 -0.606 F09 R6Z 19 R6Z N13 N1 N 0 1 Y N N -6.366 51.877 31.212 3.246 -3.586 -0.409 N13 R6Z 20 R6Z N14 N2 N 0 1 Y N N -6.160 52.255 29.928 4.328 -4.483 -0.434 N14 R6Z 21 R6Z N15 N3 N 0 1 Y N N -7.340 52.079 29.298 5.397 -3.784 -0.260 N15 R6Z 22 R6Z N16 N4 N 0 1 Y N N -8.274 51.587 30.150 5.102 -2.541 -0.133 N16 R6Z 23 R6Z N18 N5 N 0 1 N N N -12.367 51.610 33.523 -1.103 1.395 -0.140 N18 R6Z 24 R6Z N23 N6 N 0 1 Y N N -15.785 53.031 29.922 -6.885 -0.727 0.124 N23 R6Z 25 R6Z N24 N7 N 0 1 Y N N -16.490 53.740 29.019 -7.247 -1.968 0.676 N24 R6Z 26 R6Z N25 N8 N 0 1 Y N N -17.411 54.445 29.683 -6.159 -2.525 1.088 N25 R6Z 27 R6Z N26 N9 N 0 1 Y N N -17.287 54.176 31.016 -5.150 -1.768 0.848 N26 R6Z 28 R6Z O01 O1 O 0 1 N N N -12.286 49.664 34.648 -1.080 -0.807 -0.426 O01 R6Z 29 R6Z H1 H1 H 0 1 N N N -9.909 49.440 35.686 1.219 2.292 0.182 H1 R6Z 30 R6Z H2 H2 H 0 1 N N N -6.463 50.237 33.334 4.863 0.082 0.198 H2 R6Z 31 R6Z H3 H3 H 0 1 N N N -10.266 51.514 31.956 1.138 -1.957 -0.384 H3 R6Z 32 R6Z H4 H4 H 0 1 N N N -13.723 52.661 31.646 -2.857 -0.466 0.523 H4 R6Z 33 R6Z H5 H5 H 0 1 N N N -17.535 52.478 33.516 -6.290 1.641 -0.944 H5 R6Z 34 R6Z H6 H6 H 0 1 N N N -16.528 51.453 35.496 -4.842 3.497 -1.653 H6 R6Z 35 R6Z H7 H7 H 0 1 N N N -14.079 51.010 35.577 -2.415 3.385 -1.280 H7 R6Z 36 R6Z H8 H8 H 0 1 N N N -5.687 51.888 31.946 2.304 -3.796 -0.512 H8 R6Z 37 R6Z H9 H9 H 0 1 N N N -11.830 52.301 33.039 -0.612 2.203 0.078 H9 R6Z 38 R6Z H10 H10 H 0 1 N N N -15.029 52.411 29.712 -7.473 -0.065 -0.273 H10 R6Z 39 # # 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 R6Z N24 N25 DOUB Y N 1 R6Z N24 N23 SING Y N 2 R6Z N15 N14 DOUB Y N 3 R6Z N15 N16 SING Y N 4 R6Z N25 N26 SING Y N 5 R6Z N23 C22 SING Y N 6 R6Z N14 N13 SING Y N 7 R6Z N16 C12 DOUB Y N 8 R6Z N26 C22 DOUB Y N 9 R6Z C22 C21 SING N N 10 R6Z N13 C12 SING Y N 11 R6Z C12 C11 SING N N 12 R6Z C21 C20 DOUB Y N 13 R6Z C21 C27 SING Y N 14 R6Z C20 C19 SING Y N 15 R6Z C11 C17 DOUB Y N 16 R6Z C11 C10 SING Y N 17 R6Z C17 C03 SING Y N 18 R6Z C10 C05 DOUB Y N 19 R6Z N18 C19 SING N N 20 R6Z N18 C02 SING N N 21 R6Z C27 C28 DOUB Y N 22 R6Z C19 C29 DOUB Y N 23 R6Z C03 C02 SING N N 24 R6Z C03 C04 DOUB Y N 25 R6Z C02 O01 DOUB N N 26 R6Z C05 C04 SING Y N 27 R6Z C05 C06 SING N N 28 R6Z C28 C29 SING Y N 29 R6Z F08 C06 SING N N 30 R6Z C06 F07 SING N N 31 R6Z C06 F09 SING N N 32 R6Z C04 H1 SING N N 33 R6Z C10 H2 SING N N 34 R6Z C17 H3 SING N N 35 R6Z C20 H4 SING N N 36 R6Z C27 H5 SING N N 37 R6Z C28 H6 SING N N 38 R6Z C29 H7 SING N N 39 R6Z N13 H8 SING N N 40 R6Z N18 H9 SING N N 41 R6Z N23 H10 SING N N 42 # # 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 R6Z SMILES ACDLabs 12.01 "C(=O)(c1cc(C(F)(F)F)cc(c1)c2nnnn2)Nc3cccc(c3)c4nnnn4" R6Z InChI InChI 1.03 "InChI=1S/C16H10F3N9O/c17-16(18,19)11-5-9(14-23-27-28-24-14)4-10(6-11)15(29)20-12-3-1-2-8(7-12)13-21-25-26-22-13/h1-7H,(H,20,29)(H,21,22,25,26)(H,23,24,27,28)" R6Z InChIKey InChI 1.03 JWIBBWSLVMIVLC-UHFFFAOYSA-N R6Z SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cc(cc(c1)c2[nH]nnn2)C(=O)Nc3cccc(c3)c4[nH]nnn4" R6Z SMILES CACTVS 3.385 "FC(F)(F)c1cc(cc(c1)c2[nH]nnn2)C(=O)Nc3cccc(c3)c4[nH]nnn4" R6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)c2cc(cc(c2)C(F)(F)F)c3[nH]nnn3)c4[nH]nnn4" R6Z SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)c2cc(cc(c2)C(F)(F)F)c3[nH]nnn3)c4[nH]nnn4" # # 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 R6Z "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide" R6Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(1~{H}-1,2,3,4-tetrazol-5-yl)-~{N}-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R6Z "Create component" 2019-04-24 RCSB R6Z "Initial release" 2020-07-01 RCSB ##