data_P5Y # _chem_comp.id P5Y _chem_comp.name "N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H21 F3 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-31 _chem_comp.pdbx_modified_date 2020-07-24 _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 510.468 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P5Y _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 6PYE _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 P5Y C10 C1 C 0 1 Y N N -16.681 5.984 -44.670 2.760 -0.480 0.849 C10 P5Y 1 P5Y N12 N1 N 0 1 Y N N -17.802 6.890 -43.042 4.501 -1.002 1.907 N12 P5Y 2 P5Y C15 C2 C 0 1 N N N -16.521 8.209 -46.133 2.886 2.015 1.090 C15 P5Y 3 P5Y C17 C3 C 0 1 Y N N -17.767 10.131 -47.265 2.624 2.470 -1.357 C17 P5Y 4 P5Y C20 C4 C 0 1 Y N N -19.600 8.428 -48.465 5.165 3.550 -1.499 C20 P5Y 5 P5Y C21 C5 C 0 1 Y N N -18.584 7.908 -47.648 4.679 3.082 -0.292 C21 P5Y 6 P5Y C22 C6 C 0 1 N N N -13.703 5.961 -44.401 -0.321 -2.003 0.817 C22 P5Y 7 P5Y C24 C7 C 0 1 Y N N -12.052 5.918 -42.406 -0.882 -3.756 -0.862 C24 P5Y 8 P5Y C02 C8 C 0 1 N N N -16.277 -1.014 -41.709 -4.289 3.431 -0.023 C02 P5Y 9 P5Y C03 C9 C 0 1 Y N N -15.668 0.134 -42.572 -3.192 2.582 0.488 C03 P5Y 10 P5Y C04 C10 C 0 1 Y N N -15.676 1.486 -42.127 -3.478 1.461 1.269 C04 P5Y 11 P5Y C05 C11 C 0 1 Y N N -15.143 2.549 -42.887 -2.450 0.672 1.742 C05 P5Y 12 P5Y C06 C12 C 0 1 Y N N -14.581 2.336 -44.163 -1.137 0.990 1.444 C06 P5Y 13 P5Y C07 C13 C 0 1 N N N -13.941 3.430 -45.058 -0.019 0.125 1.964 C07 P5Y 14 P5Y C09 C14 C 0 1 N N N -15.863 4.999 -45.532 1.489 -0.567 0.044 C09 P5Y 15 P5Y C16 C15 C 0 1 Y N N -17.647 8.754 -47.022 3.411 2.536 -0.223 C16 P5Y 16 P5Y C18 C16 C 0 1 Y N N -18.778 10.653 -48.076 3.108 2.943 -2.563 C18 P5Y 17 P5Y C19 C17 C 0 1 Y N N -19.703 9.800 -48.680 4.378 3.483 -2.633 C19 P5Y 18 P5Y C23 C18 C 0 1 Y N N -12.290 5.745 -43.796 0.084 -3.000 -0.198 C23 P5Y 19 P5Y C25 C19 C 0 1 N N N -13.217 6.289 -41.458 -2.343 -3.555 -0.552 C25 P5Y 20 P5Y C29 C20 C 0 1 Y N N -10.777 5.786 -41.835 -0.497 -4.684 -1.808 C29 P5Y 21 P5Y C30 C21 C 0 1 Y N N -9.688 5.457 -42.650 0.843 -4.869 -2.094 C30 P5Y 22 P5Y C31 C22 C 0 1 Y N N -9.885 5.278 -44.009 1.807 -4.127 -1.435 C31 P5Y 23 P5Y C32 C23 C 0 1 Y N N -11.164 5.434 -44.565 1.435 -3.188 -0.495 C32 P5Y 24 P5Y C34 C24 C 0 1 Y N N -14.581 1.008 -44.593 -0.846 2.100 0.670 C34 P5Y 25 P5Y C35 C25 C 0 1 Y N N -15.101 -0.053 -43.841 -1.865 2.893 0.185 C35 P5Y 26 P5Y F26 F1 F 0 1 N N N -13.024 5.928 -40.205 -2.700 -2.230 -0.823 F26 P5Y 27 P5Y F27 F2 F 0 1 N N N -13.408 7.633 -41.407 -3.111 -4.416 -1.344 F27 P5Y 28 P5Y F28 F3 F 0 1 N N N -14.423 5.816 -41.776 -2.575 -3.833 0.799 F28 P5Y 29 P5Y N08 N2 N 0 1 N N N -14.502 4.815 -44.973 0.363 -0.849 0.938 N08 P5Y 30 P5Y N11 N3 N 0 1 Y N N -17.222 5.739 -43.453 3.504 -1.483 1.248 N11 P5Y 31 P5Y N13 N4 N 0 1 Y N N -17.665 7.842 -43.883 4.417 0.282 1.932 N13 P5Y 32 P5Y N14 N5 N 0 1 Y N N -16.942 7.363 -44.949 3.356 0.642 1.293 N14 P5Y 33 P5Y N36 N6 N 0 1 N N N -16.819 -2.205 -42.392 -4.009 4.512 -0.777 N36 P5Y 34 P5Y O01 O1 O 0 1 N N N -16.347 -0.944 -40.582 -5.443 3.155 0.238 O01 P5Y 35 P5Y O33 O2 O 0 1 N N N -14.176 7.038 -44.388 -1.271 -2.226 1.541 O33 P5Y 36 P5Y O37 O3 O 0 1 N N N -17.376 -3.226 -41.684 -5.060 5.326 -1.266 O37 P5Y 37 P5Y H1 H1 H 0 1 N N N -15.864 7.594 -46.766 3.247 2.646 1.902 H1 P5Y 38 P5Y H2 H2 H 0 1 N N N -15.956 9.069 -45.745 1.796 2.028 1.076 H2 P5Y 39 P5Y H3 H3 H 0 1 N N N -17.057 10.807 -46.812 1.633 2.044 -1.303 H3 P5Y 40 P5Y H4 H4 H 0 1 N N N -20.308 7.758 -48.931 6.156 3.976 -1.553 H4 P5Y 41 P5Y H5 H5 H 0 1 N N N -18.519 6.841 -47.496 5.291 3.142 0.596 H5 P5Y 42 P5Y H6 H6 H 0 1 N N N -16.110 1.709 -41.163 -4.503 1.212 1.503 H6 P5Y 43 P5Y H7 H7 H 0 1 N N N -15.166 3.550 -42.482 -2.670 -0.195 2.347 H7 P5Y 44 P5Y H8 H8 H 0 1 N N N -14.040 3.099 -46.102 0.840 0.749 2.210 H8 P5Y 45 P5Y H9 H9 H 0 1 N N N -12.875 3.490 -44.792 -0.353 -0.402 2.858 H9 P5Y 46 P5Y H10 H10 H 0 1 N N N -15.782 5.396 -46.555 1.319 0.380 -0.468 H10 P5Y 47 P5Y H11 H11 H 0 1 N N N -16.378 4.027 -45.556 1.579 -1.367 -0.691 H11 P5Y 48 P5Y H12 H12 H 0 1 N N N -18.844 11.719 -48.236 2.493 2.891 -3.449 H12 P5Y 49 P5Y H13 H13 H 0 1 N N N -20.488 10.199 -49.306 4.758 3.849 -3.576 H13 P5Y 50 P5Y H14 H14 H 0 1 N N N -10.637 5.937 -40.775 -1.244 -5.267 -2.326 H14 P5Y 51 P5Y H15 H15 H 0 1 N N N -8.703 5.344 -42.223 1.139 -5.597 -2.835 H15 P5Y 52 P5Y H16 H16 H 0 1 N N N -9.051 5.017 -44.644 2.852 -4.276 -1.663 H16 P5Y 53 P5Y H17 H17 H 0 1 N N N -11.284 5.309 -45.631 2.188 -2.609 0.019 H17 P5Y 54 P5Y H18 H18 H 0 1 N N N -14.156 0.786 -45.561 0.181 2.343 0.441 H18 P5Y 55 P5Y H19 H19 H 0 1 N N N -15.064 -1.051 -44.253 -1.637 3.759 -0.419 H19 P5Y 56 P5Y H20 H20 H 0 1 N N N -16.776 -2.263 -43.389 -3.087 4.733 -0.985 H20 P5Y 57 P5Y H21 H21 H 0 1 N N N -17.350 -3.020 -40.757 -4.761 6.077 -1.796 H21 P5Y 58 # # 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 P5Y C19 C20 DOUB Y N 1 P5Y C19 C18 SING Y N 2 P5Y C20 C21 SING Y N 3 P5Y C18 C17 DOUB Y N 4 P5Y C21 C16 DOUB Y N 5 P5Y C17 C16 SING Y N 6 P5Y C16 C15 SING N N 7 P5Y C15 N14 SING N N 8 P5Y C09 N08 SING N N 9 P5Y C09 C10 SING N N 10 P5Y C07 N08 SING N N 11 P5Y C07 C06 SING N N 12 P5Y N08 C22 SING N N 13 P5Y N14 C10 SING Y N 14 P5Y N14 N13 SING Y N 15 P5Y C10 N11 DOUB Y N 16 P5Y C34 C06 DOUB Y N 17 P5Y C34 C35 SING Y N 18 P5Y C32 C31 DOUB Y N 19 P5Y C32 C23 SING Y N 20 P5Y C22 O33 DOUB N N 21 P5Y C22 C23 SING N N 22 P5Y C06 C05 SING Y N 23 P5Y C31 C30 SING Y N 24 P5Y N13 N12 DOUB Y N 25 P5Y C35 C03 DOUB Y N 26 P5Y C23 C24 DOUB Y N 27 P5Y N11 N12 SING Y N 28 P5Y C05 C04 DOUB Y N 29 P5Y C30 C29 DOUB Y N 30 P5Y C03 C04 SING Y N 31 P5Y C03 C02 SING N N 32 P5Y C24 C29 SING Y N 33 P5Y C24 C25 SING N N 34 P5Y N36 C02 SING N N 35 P5Y N36 O37 SING N N 36 P5Y F28 C25 SING N N 37 P5Y C02 O01 DOUB N N 38 P5Y C25 F27 SING N N 39 P5Y C25 F26 SING N N 40 P5Y C15 H1 SING N N 41 P5Y C15 H2 SING N N 42 P5Y C17 H3 SING N N 43 P5Y C20 H4 SING N N 44 P5Y C21 H5 SING N N 45 P5Y C04 H6 SING N N 46 P5Y C05 H7 SING N N 47 P5Y C07 H8 SING N N 48 P5Y C07 H9 SING N N 49 P5Y C09 H10 SING N N 50 P5Y C09 H11 SING N N 51 P5Y C18 H12 SING N N 52 P5Y C19 H13 SING N N 53 P5Y C29 H14 SING N N 54 P5Y C30 H15 SING N N 55 P5Y C31 H16 SING N N 56 P5Y C32 H17 SING N N 57 P5Y C34 H18 SING N N 58 P5Y C35 H19 SING N N 59 P5Y N36 H20 SING N N 60 P5Y O37 H21 SING N N 61 # # 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 P5Y SMILES ACDLabs 12.01 "c1(nnnn1Cc2ccccc2)CN(C(=O)c3c(cccc3)C(F)(F)F)Cc4ccc(C(=O)NO)cc4" P5Y InChI InChI 1.03 "InChI=1S/C25H21F3N6O3/c26-25(27,28)21-9-5-4-8-20(21)24(36)33(14-18-10-12-19(13-11-18)23(35)30-37)16-22-29-31-32-34(22)15-17-6-2-1-3-7-17/h1-13,37H,14-16H2,(H,30,35)" P5Y InChIKey InChI 1.03 MEWDNULKAXEKII-UHFFFAOYSA-N P5Y SMILES_CANONICAL CACTVS 3.385 "ONC(=O)c1ccc(CN(Cc2nnnn2Cc3ccccc3)C(=O)c4ccccc4C(F)(F)F)cc1" P5Y SMILES CACTVS 3.385 "ONC(=O)c1ccc(CN(Cc2nnnn2Cc3ccccc3)C(=O)c4ccccc4C(F)(F)F)cc1" P5Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cn2c(nnn2)CN(Cc3ccc(cc3)C(=O)NO)C(=O)c4ccccc4C(F)(F)F" P5Y SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cn2c(nnn2)CN(Cc3ccc(cc3)C(=O)NO)C(=O)c4ccccc4C(F)(F)F" # # 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 P5Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide" P5Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[[4-(oxidanylcarbamoyl)phenyl]methyl]-~{N}-[[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]methyl]-2-(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 P5Y "Create component" 2019-07-31 RCSB P5Y "Initial release" 2020-07-29 RCSB ##