data_QQZ # _chem_comp.id QQZ _chem_comp.name "phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 B N6 O7 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-05 _chem_comp.pdbx_modified_date 2017-12-01 _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 364.040 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QQZ _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 5WAD _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 QQZ B1 B1 B 0 1 N N N -62.631 -10.577 -39.671 2.928 0.105 -0.074 B1 QQZ 1 QQZ C2 C1 C 0 1 N N N -64.109 -10.844 -39.074 1.608 0.727 -0.653 C2 QQZ 2 QQZ N3 N1 N 0 1 N N N -64.993 -9.807 -39.531 1.151 1.806 0.226 N3 QQZ 3 QQZ O4 O1 O 0 1 N N N -62.408 -9.080 -39.891 3.483 0.611 1.130 O4 QQZ 4 QQZ O5 O2 O 0 1 N N N -62.392 -11.342 -40.893 3.563 -0.969 -0.753 O5 QQZ 5 QQZ S7 S1 S 0 1 N N N -66.575 -9.728 -39.199 -0.228 2.646 -0.142 S7 QQZ 6 QQZ O8 O3 O 0 1 N N N -67.050 -10.810 -38.364 -0.417 3.587 0.906 O8 QQZ 7 QQZ O9 O4 O 0 1 N N N -67.231 -9.691 -40.466 -0.119 3.018 -1.509 O9 QQZ 8 QQZ C10 C2 C 0 1 Y N N -66.798 -8.395 -38.351 -1.573 1.512 -0.041 C10 QQZ 9 QQZ C11 C3 C 0 1 Y N N -66.653 -8.432 -36.965 -2.250 1.334 1.157 C11 QQZ 10 QQZ C12 C4 C 0 1 Y N N -66.875 -7.284 -36.192 -3.300 0.433 1.195 C12 QQZ 11 QQZ C13 C5 C 0 1 Y N N -67.260 -6.117 -36.855 -3.640 -0.261 0.034 C13 QQZ 12 QQZ N14 N2 N 0 1 Y N N -67.387 -6.107 -38.202 -2.966 -0.061 -1.092 N14 QQZ 13 QQZ C15 C6 C 0 1 Y N N -67.168 -7.196 -38.965 -1.967 0.795 -1.156 C15 QQZ 14 QQZ C16 C7 C 0 1 Y N N -67.510 -4.846 -36.135 -4.760 -1.228 0.058 C16 QQZ 15 QQZ N17 N3 N 0 1 Y N N -67.492 -3.556 -36.543 -5.206 -1.978 -0.978 N17 QQZ 16 QQZ N18 N4 N 0 1 Y N N -67.774 -2.798 -35.392 -6.192 -2.683 -0.537 N18 QQZ 17 QQZ N19 N5 N 0 1 Y N N -67.983 -3.642 -34.303 -6.379 -2.412 0.707 N19 QQZ 18 QQZ N20 N6 N 0 1 Y N N -67.793 -4.925 -34.839 -5.519 -1.534 1.093 N20 QQZ 19 QQZ P1 P1 P 0 1 N N N -62.713 -10.710 -42.362 4.904 -1.496 -0.034 P1 QQZ 20 QQZ O2 O5 O 0 1 N N N -63.940 -9.864 -42.022 5.531 -2.707 -0.890 O2 QQZ 21 QQZ O3 O6 O 0 1 N N N -62.925 -11.856 -43.336 5.885 -0.391 0.051 O3 QQZ 22 QQZ O6 O7 O 0 1 N N N -61.550 -9.962 -42.945 4.550 -2.014 1.449 O6 QQZ 23 QQZ H1 H1 H 0 1 N N N -64.476 -11.821 -39.421 1.801 1.127 -1.648 H1 QQZ 24 QQZ H2 H2 H 0 1 N N N -64.069 -10.837 -37.975 0.839 -0.043 -0.713 H2 QQZ 25 QQZ H3 H3 H 0 1 N N N -64.930 -9.822 -40.529 1.656 2.029 1.024 H3 QQZ 26 QQZ H4 H4 H 0 1 N N N -62.571 -8.613 -39.080 4.295 0.165 1.408 H4 QQZ 27 QQZ H5 H5 H 0 1 N N N -66.367 -9.355 -36.482 -1.964 1.885 2.041 H5 QQZ 28 QQZ H6 H6 H 0 1 N N N -66.752 -7.302 -35.119 -3.849 0.269 2.111 H6 QQZ 29 QQZ H7 H7 H 0 1 N N N -67.277 -7.142 -40.038 -1.444 0.934 -2.091 H7 QQZ 30 QQZ H8 H8 H 0 1 N N N -67.316 -3.214 -37.466 -4.851 -1.984 -1.881 H8 QQZ 31 QQZ H9 H9 H 0 1 N N N -64.695 -10.196 -42.494 6.343 -3.074 -0.514 H9 QQZ 32 QQZ H10 H10 H 0 1 N N N -61.265 -10.391 -43.743 3.911 -2.739 1.470 H10 QQZ 33 # 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 QQZ O3 P1 DOUB N N 1 QQZ O6 P1 SING N N 2 QQZ P1 O2 SING N N 3 QQZ P1 O5 SING N N 4 QQZ O5 B1 SING N N 5 QQZ O9 S7 DOUB N N 6 QQZ O4 B1 SING N N 7 QQZ B1 C2 SING N N 8 QQZ N3 S7 SING N N 9 QQZ N3 C2 SING N N 10 QQZ S7 O8 DOUB N N 11 QQZ S7 C10 SING N N 12 QQZ C15 C10 DOUB Y N 13 QQZ C15 N14 SING Y N 14 QQZ C10 C11 SING Y N 15 QQZ N14 C13 DOUB Y N 16 QQZ C11 C12 DOUB Y N 17 QQZ C13 C12 SING Y N 18 QQZ C13 C16 SING N N 19 QQZ N17 C16 SING Y N 20 QQZ N17 N18 SING Y N 21 QQZ C16 N20 DOUB Y N 22 QQZ N18 N19 DOUB Y N 23 QQZ N20 N19 SING Y N 24 QQZ C2 H1 SING N N 25 QQZ C2 H2 SING N N 26 QQZ N3 H3 SING N N 27 QQZ O4 H4 SING N N 28 QQZ C11 H5 SING N N 29 QQZ C12 H6 SING N N 30 QQZ C15 H7 SING N N 31 QQZ N17 H8 SING N N 32 QQZ O2 H9 SING N N 33 QQZ O6 H10 SING N N 34 # 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 QQZ InChI InChI 1.03 "InChI=1S/C7H10BN6O7PS/c15-8(21-22(16,17)18)4-10-23(19,20)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15H,4H2,(H2,16,17,18)(H,11,12,13,14)" QQZ InChIKey InChI 1.03 NHSMXLLDAOLTTP-UHFFFAOYSA-N QQZ SMILES_CANONICAL CACTVS 3.385 "OB(CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2)O[P](O)(O)=O" QQZ SMILES CACTVS 3.385 "OB(CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2)O[P](O)(O)=O" QQZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(CNS(=O)(=O)c1ccc(nc1)c2[nH]nnn2)(O)OP(=O)(O)O" QQZ SMILES "OpenEye OEToolkits" 2.0.6 "B(CNS(=O)(=O)c1ccc(nc1)c2[nH]nnn2)(O)OP(=O)(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 QQZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QQZ "Create component" 2017-07-05 RCSB QQZ "Initial release" 2017-12-06 RCSB #