data_JX8 # _chem_comp.id JX8 _chem_comp.name "5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-10 _chem_comp.pdbx_modified_date 2020-05-08 _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 213.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JX8 _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 6RBJ _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 JX8 N1 N1 N 0 1 Y N N -10.645 74.867 122.324 3.725 -0.861 -0.011 N1 JX8 1 JX8 N3 N2 N 0 1 Y N N -9.815 74.208 120.497 2.962 1.166 0.003 N3 JX8 2 JX8 C4 C1 C 0 1 Y N N -10.566 76.040 118.949 0.484 0.625 0.003 C4 JX8 3 JX8 C5 C2 C 0 1 Y N N -10.494 75.328 120.237 1.921 0.286 -0.001 C5 JX8 4 JX8 C6 C3 C 0 1 Y N N -10.757 73.986 117.500 -0.121 -1.757 -0.004 C6 JX8 5 JX8 C7 C4 C 0 1 Y N N -10.904 73.468 116.247 -1.114 -2.697 -0.003 C7 JX8 6 JX8 C8 C5 C 0 1 Y N N -10.994 74.337 115.171 -2.448 -2.296 0.007 C8 JX8 7 JX8 N N3 N 0 1 Y N N -11.034 75.749 121.369 2.443 -0.924 -0.010 N JX8 8 JX8 C C6 C 0 1 Y N N -10.699 78.189 117.864 -1.270 2.278 0.016 C JX8 9 JX8 O O1 O 0 1 N N N -11.085 78.345 115.530 -3.552 1.640 0.015 O JX8 10 JX8 C1 C7 C 0 1 Y N N -10.858 77.600 116.642 -2.238 1.298 0.011 C1 JX8 11 JX8 C2 C8 C 0 1 Y N N -10.838 76.185 116.524 -1.863 -0.064 0.013 C2 JX8 12 JX8 C3 C9 C 0 1 Y N N -10.706 75.385 117.687 -0.490 -0.402 0.004 C3 JX8 13 JX8 C9 C10 C 0 1 Y N N -10.551 77.418 119.005 0.079 1.951 0.012 C9 JX8 14 JX8 N2 N4 N 0 1 Y N N -9.905 73.938 121.815 4.118 0.366 -0.004 N2 JX8 15 JX8 N4 N5 N 0 1 Y N N -10.969 75.654 115.274 -2.786 -1.030 0.014 N4 JX8 16 JX8 H1 H1 H 0 1 N N N -9.320 73.659 119.824 2.916 2.135 0.009 H1 JX8 17 JX8 H2 H2 H 0 1 N N N -10.679 73.325 118.351 0.919 -2.049 -0.012 H2 JX8 18 JX8 H3 H3 H 0 1 N N N -10.949 72.400 116.096 -0.864 -3.748 -0.009 H3 JX8 19 JX8 H4 H4 H 0 1 N N N -11.091 73.910 114.184 -3.223 -3.048 0.008 H4 JX8 20 JX8 H H5 H 0 1 N N N -10.689 79.266 117.941 -1.565 3.316 0.023 H JX8 21 JX8 H5 H6 H 0 1 N N N -11.070 79.267 115.758 -3.933 1.745 -0.867 H5 JX8 22 JX8 H6 H7 H 0 1 N N N -10.421 77.906 119.959 0.820 2.736 0.016 H6 JX8 23 # # 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 JX8 C8 N4 DOUB Y N 1 JX8 C8 C7 SING Y N 2 JX8 N4 C2 SING Y N 3 JX8 O C1 SING N N 4 JX8 C7 C6 DOUB Y N 5 JX8 C2 C1 DOUB Y N 6 JX8 C2 C3 SING Y N 7 JX8 C1 C SING Y N 8 JX8 C6 C3 SING Y N 9 JX8 C3 C4 DOUB Y N 10 JX8 C C9 DOUB Y N 11 JX8 C4 C9 SING Y N 12 JX8 C4 C5 SING N N 13 JX8 C5 N3 SING Y N 14 JX8 C5 N DOUB Y N 15 JX8 N3 N2 SING Y N 16 JX8 N N1 SING Y N 17 JX8 N2 N1 DOUB Y N 18 JX8 N3 H1 SING N N 19 JX8 C6 H2 SING N N 20 JX8 C7 H3 SING N N 21 JX8 C8 H4 SING N N 22 JX8 C H SING N N 23 JX8 O H5 SING N N 24 JX8 C9 H6 SING N N 25 # # 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 JX8 InChI InChI 1.03 "InChI=1S/C10H7N5O/c16-8-4-3-7(10-12-14-15-13-10)6-2-1-5-11-9(6)8/h1-5,16H,(H,12,13,14,15)" JX8 InChIKey InChI 1.03 COSOIVLLWHGBPW-UHFFFAOYSA-N JX8 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(c2[nH]nnn2)c3cccnc13" JX8 SMILES CACTVS 3.385 "Oc1ccc(c2[nH]nnn2)c3cccnc13" JX8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccc(c2nc1)O)c3[nH]nnn3" JX8 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccc(c2nc1)O)c3[nH]nnn3" # _pdbx_chem_comp_identifier.comp_id JX8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JX8 "Create component" 2019-04-10 RCSB JX8 "Initial release" 2020-05-13 RCSB ##