data_OOM # _chem_comp.id OOM _chem_comp.name "N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-02 _chem_comp.pdbx_modified_date 2019-08-30 _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 449.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OOM _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 6PL2 _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 OOM C1 C1 C 0 1 N N N -18.243 -19.745 -13.678 4.264 4.113 1.386 C1 OOM 1 OOM C2 C2 C 0 1 N N N -17.349 -20.752 -12.954 4.491 3.523 -0.007 C2 OOM 2 OOM C3 C3 C 0 1 N N N -15.891 -20.480 -13.313 3.628 4.270 -1.025 C3 OOM 3 OOM C4 C4 C 0 1 N N N -17.516 -20.574 -11.445 5.967 3.666 -0.386 C4 OOM 4 OOM C5 C5 C 0 1 Y N N -17.720 -22.172 -13.317 4.113 2.064 -0.003 C5 OOM 5 OOM C6 C6 C 0 1 Y N N -18.035 -22.702 -14.577 2.810 1.558 -0.002 C6 OOM 6 OOM C7 C7 C 0 1 Y N N -18.303 -24.039 -14.438 2.889 0.199 0.002 C7 OOM 7 OOM C11 C8 C 0 1 N N N -18.854 -26.066 -17.620 -0.609 -1.182 0.003 C11 OOM 8 OOM C18 C9 C 0 1 Y N N -19.031 -26.776 -22.659 -5.432 -0.301 0.004 C18 OOM 9 OOM C19 C10 C 0 1 Y N N -19.604 -25.522 -22.825 -6.634 -0.255 -0.689 C19 OOM 10 OOM C21 C11 C 0 1 Y N N -18.634 -25.334 -25.021 -6.939 2.021 0.001 C21 OOM 11 OOM C23 C12 C 0 1 Y N N -18.060 -26.588 -24.865 -5.740 1.973 0.698 C23 OOM 12 OOM C24 C13 C 0 1 Y N N -18.269 -27.302 -23.698 -4.989 0.815 0.699 C24 OOM 13 OOM C27 C14 C 0 1 Y N N -18.340 -25.537 -12.418 4.735 -1.432 0.008 C27 OOM 14 OOM C30 C15 C 0 1 Y N N -18.747 -27.914 -10.996 5.765 -4.000 0.006 C30 OOM 15 OOM C31 C16 C 0 1 Y N N -19.207 -26.709 -10.487 6.424 -2.991 -0.674 C31 OOM 16 OOM C32 C17 C 0 1 Y N N -19.005 -25.522 -11.186 5.909 -1.710 -0.679 C32 OOM 17 OOM N8 N1 N 0 1 N N N -18.688 -24.965 -15.435 1.815 -0.690 0.004 N8 OOM 18 OOM C9 C18 C 0 1 N N N -18.311 -24.961 -16.745 0.552 -0.221 0.001 C9 OOM 19 OOM O10 O1 O 0 1 N N N -17.534 -24.144 -17.217 0.349 0.975 -0.002 O10 OOM 20 OOM S12 S1 S 0 1 N N N -18.877 -25.652 -19.390 -2.162 -0.252 -0.001 S12 OOM 21 OOM C13 C19 C 0 1 Y N N -19.195 -27.213 -20.161 -3.316 -1.584 0.001 C13 OOM 22 OOM N14 N2 N 0 1 Y N N -19.456 -28.314 -19.497 -3.029 -2.868 0.005 N14 OOM 23 OOM N15 N3 N 0 1 Y N N -19.648 -29.293 -20.283 -4.104 -3.569 0.007 N15 OOM 24 OOM N16 N4 N 0 1 Y N N -19.533 -28.904 -21.494 -5.141 -2.803 0.004 N16 OOM 25 OOM N17 N5 N 0 1 Y N N -19.230 -27.539 -21.488 -4.668 -1.479 0.005 N17 OOM 26 OOM C20 C20 C 0 1 Y N N -19.408 -24.811 -23.997 -7.385 0.904 -0.690 C20 OOM 27 OOM O22 O2 O 0 1 N N N -18.438 -24.610 -26.161 -7.680 3.161 0.000 O22 OOM 28 OOM N25 N6 N 0 1 Y N N -18.160 -24.319 -13.099 4.209 -0.133 0.004 N25 OOM 29 OOM N26 N7 N 0 1 Y N N -17.798 -23.139 -12.452 4.949 1.057 -0.005 N26 OOM 30 OOM C28 C21 C 0 1 Y N N -17.891 -26.759 -12.930 4.079 -2.445 0.694 C28 OOM 31 OOM C29 C22 C 0 1 Y N N -18.096 -27.940 -12.224 4.596 -3.726 0.692 C29 OOM 32 OOM H1 H1 H 0 1 N N N -17.950 -18.723 -13.395 4.537 5.168 1.383 H1 OOM 33 OOM H2 H2 H 0 1 N N N -18.131 -19.870 -14.765 3.213 4.010 1.656 H2 OOM 34 OOM H3 H3 H 0 1 N N N -19.292 -19.917 -13.396 4.879 3.580 2.111 H3 OOM 35 OOM H4 H4 H 0 1 N N N -15.244 -21.203 -12.794 3.902 5.325 -1.028 H4 OOM 36 OOM H5 H5 H 0 1 N N N -15.756 -20.582 -14.400 3.790 3.850 -2.017 H5 OOM 37 OOM H6 H6 H 0 1 N N N -15.622 -19.459 -13.004 2.577 4.168 -0.755 H6 OOM 38 OOM H7 H7 H 0 1 N N N -16.875 -21.296 -10.917 6.582 3.133 0.339 H7 OOM 39 OOM H8 H8 H 0 1 N N N -17.226 -19.551 -11.162 6.129 3.245 -1.379 H8 OOM 40 OOM H9 H9 H 0 1 N N N -18.567 -20.747 -11.170 6.240 4.721 -0.389 H9 OOM 41 OOM H10 H10 H 0 1 N N N -18.062 -22.148 -15.504 1.901 2.142 -0.004 H10 OOM 42 OOM H11 H11 H 0 1 N N N -19.883 -26.287 -17.302 -0.560 -1.812 -0.886 H11 OOM 43 OOM H12 H12 H 0 1 N N N -18.227 -26.959 -17.480 -0.562 -1.807 0.894 H12 OOM 44 OOM H13 H13 H 0 1 N N N -20.206 -25.099 -22.035 -6.982 -1.124 -1.227 H13 OOM 45 OOM H14 H14 H 0 1 N N N -17.451 -27.006 -25.653 -5.393 2.843 1.235 H14 OOM 46 OOM H15 H15 H 0 1 N N N -17.833 -28.284 -23.592 -4.056 0.778 1.242 H15 OOM 47 OOM H16 H16 H 0 1 N N N -18.894 -28.829 -10.441 6.170 -5.001 0.009 H16 OOM 48 OOM H17 H17 H 0 1 N N N -19.726 -26.691 -9.540 7.342 -3.206 -1.201 H17 OOM 49 OOM H18 H18 H 0 1 N N N -19.362 -24.588 -10.777 6.418 -0.925 -1.218 H18 OOM 50 OOM H19 H19 H 0 1 N N N -19.302 -25.701 -15.149 1.977 -1.646 0.006 H19 OOM 51 OOM H20 H20 H 0 1 N N N -19.863 -23.839 -24.114 -8.319 0.942 -1.233 H20 OOM 52 OOM H21 H21 H 0 1 N N N -18.901 -23.783 -26.095 -7.464 3.770 -0.720 H21 OOM 53 OOM H22 H22 H 0 1 N N N -17.381 -26.786 -13.882 3.166 -2.232 1.230 H22 OOM 54 OOM H23 H23 H 0 1 N N N -17.749 -28.878 -12.631 4.086 -4.515 1.225 H23 OOM 55 # # 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 OOM O22 C21 SING N N 1 OOM C21 C23 DOUB Y N 2 OOM C21 C20 SING Y N 3 OOM C23 C24 SING Y N 4 OOM C20 C19 DOUB Y N 5 OOM C24 C18 DOUB Y N 6 OOM C19 C18 SING Y N 7 OOM C18 N17 SING N N 8 OOM N16 N17 SING Y N 9 OOM N16 N15 DOUB Y N 10 OOM N17 C13 SING Y N 11 OOM N15 N14 SING Y N 12 OOM C13 N14 DOUB Y N 13 OOM C13 S12 SING N N 14 OOM S12 C11 SING N N 15 OOM C11 C9 SING N N 16 OOM O10 C9 DOUB N N 17 OOM C9 N8 SING N N 18 OOM N8 C7 SING N N 19 OOM C6 C7 DOUB Y N 20 OOM C6 C5 SING Y N 21 OOM C7 N25 SING Y N 22 OOM C1 C2 SING N N 23 OOM C5 C2 SING N N 24 OOM C5 N26 DOUB Y N 25 OOM C3 C2 SING N N 26 OOM N25 N26 SING Y N 27 OOM N25 C27 SING N N 28 OOM C2 C4 SING N N 29 OOM C28 C27 DOUB Y N 30 OOM C28 C29 SING Y N 31 OOM C27 C32 SING Y N 32 OOM C29 C30 DOUB Y N 33 OOM C32 C31 DOUB Y N 34 OOM C30 C31 SING Y N 35 OOM C1 H1 SING N N 36 OOM C1 H2 SING N N 37 OOM C1 H3 SING N N 38 OOM C3 H4 SING N N 39 OOM C3 H5 SING N N 40 OOM C3 H6 SING N N 41 OOM C4 H7 SING N N 42 OOM C4 H8 SING N N 43 OOM C4 H9 SING N N 44 OOM C6 H10 SING N N 45 OOM C11 H11 SING N N 46 OOM C11 H12 SING N N 47 OOM C19 H13 SING N N 48 OOM C23 H14 SING N N 49 OOM C24 H15 SING N N 50 OOM C30 H16 SING N N 51 OOM C31 H17 SING N N 52 OOM C32 H18 SING N N 53 OOM N8 H19 SING N N 54 OOM C20 H20 SING N N 55 OOM O22 H21 SING N N 56 OOM C28 H22 SING N N 57 OOM C29 H23 SING N N 58 # # 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 OOM SMILES ACDLabs 12.01 "CC(C)(C)c1nn(c(c1)NC(CSc3nnnn3c2ccc(cc2)O)=O)c4ccccc4" OOM InChI InChI 1.03 "InChI=1S/C22H23N7O2S/c1-22(2,3)18-13-19(28(25-18)15-7-5-4-6-8-15)23-20(31)14-32-21-24-26-27-29(21)16-9-11-17(30)12-10-16/h4-13,30H,14H2,1-3H3,(H,23,31)" OOM InChIKey InChI 1.03 MLPOPBODRFYIRV-UHFFFAOYSA-N OOM SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1cc(NC(=O)CSc2nnnn2c3ccc(O)cc3)n(n1)c4ccccc4" OOM SMILES CACTVS 3.385 "CC(C)(C)c1cc(NC(=O)CSc2nnnn2c3ccc(O)cc3)n(n1)c4ccccc4" OOM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)CSc3nnnn3c4ccc(cc4)O" OOM SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)CSc3nnnn3c4ccc(cc4)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 OOM "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide" OOM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(5-~{tert}-butyl-2-phenyl-pyrazol-3-yl)-2-[[1-(4-hydroxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OOM "Create component" 2019-07-02 RCSB OOM "Initial release" 2019-09-04 RCSB ##