data_8ZM # _chem_comp.id 8ZM _chem_comp.name "5-phenyltetrazolo[1,5-a]pyrimidin-7-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 2017-03-23 _chem_comp.pdbx_modified_date 2017-09-22 _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 8ZM _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 5V8O _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 8ZM C4 C1 C 0 1 Y N N 44.348 5.290 -20.343 1.866 0.046 -0.002 C4 8ZM 1 8ZM C7 C2 C 0 1 Y N N 44.263 3.828 -20.137 0.388 -0.055 -0.002 C7 8ZM 2 8ZM C6 C3 C 0 1 Y N N 44.146 7.235 -21.769 4.023 -1.011 -0.000 C6 8ZM 3 8ZM C9 C4 C 0 1 Y N N 43.817 1.541 -20.935 -1.592 -1.392 0.002 C9 8ZM 4 8ZM C8 C5 C 0 1 Y N N 43.827 2.918 -21.166 -0.229 -1.318 0.001 C8 8ZM 5 8ZM C1 C6 C 0 1 Y N N 44.527 8.054 -20.723 4.629 0.233 -0.002 C1 8ZM 6 8ZM C2 C7 C 0 1 Y N N 44.820 7.502 -19.491 3.860 1.383 0.001 C2 8ZM 7 8ZM C3 C8 C 0 1 Y N N 44.736 6.133 -19.298 2.483 1.296 0.001 C3 8ZM 8 8ZM C5 C9 C 0 1 Y N N 44.059 5.863 -21.589 2.646 -1.110 -0.000 C5 8ZM 9 8ZM N10 N1 N 0 1 Y N N 44.227 1.109 -19.620 -2.315 -0.235 0.000 N10 8ZM 10 8ZM C11 C10 C 0 1 Y N N 44.613 2.040 -18.681 -1.682 0.979 0.003 C11 8ZM 11 8ZM N12 N2 N 0 1 Y N N 44.635 3.368 -18.944 -0.348 1.046 0.002 N12 8ZM 12 8ZM N13 N3 N 0 1 Y N N 44.927 1.396 -17.567 -2.637 1.901 0.000 N13 8ZM 13 8ZM N14 N4 N 0 1 Y N N 44.730 0.075 -17.835 -3.795 1.343 -0.004 N14 8ZM 14 8ZM N15 N5 N 0 1 Y N N 44.316 -0.127 -19.050 -3.685 0.058 0.000 N15 8ZM 15 8ZM O16 O1 O 0 1 N N N 43.481 0.571 -21.801 -2.215 -2.592 -0.001 O16 8ZM 16 8ZM HC6 H1 H 0 1 N N N 43.915 7.666 -22.732 4.628 -1.905 0.001 HC6 8ZM 17 8ZM HC8 H2 H 0 1 N N N 43.506 3.304 -22.122 0.368 -2.218 0.002 HC8 8ZM 18 8ZM HC1 H3 H 0 1 N N N 44.595 9.122 -20.868 5.706 0.306 -0.002 HC1 8ZM 19 8ZM HC2 H4 H 0 1 N N N 45.116 8.142 -18.673 4.339 2.351 -0.000 HC2 8ZM 20 8ZM HC3 H5 H 0 1 N N N 44.972 5.713 -18.331 1.884 2.195 0.003 HC3 8ZM 21 8ZM HC5 H6 H 0 1 N N N 43.766 5.231 -22.415 2.174 -2.082 0.002 HC5 8ZM 22 8ZM HO16 H7 H 0 0 N N N 43.565 -0.275 -21.377 -1.613 -3.349 0.001 HO16 8ZM 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 8ZM O16 C9 SING N N 1 8ZM C6 C5 DOUB Y N 2 8ZM C6 C1 SING Y N 3 8ZM C5 C4 SING Y N 4 8ZM C8 C9 DOUB Y N 5 8ZM C8 C7 SING Y N 6 8ZM C9 N10 SING Y N 7 8ZM C1 C2 DOUB Y N 8 8ZM C4 C7 SING N N 9 8ZM C4 C3 DOUB Y N 10 8ZM C7 N12 DOUB Y N 11 8ZM N10 N15 SING Y N 12 8ZM N10 C11 SING Y N 13 8ZM C2 C3 SING Y N 14 8ZM N15 N14 DOUB Y N 15 8ZM N12 C11 SING Y N 16 8ZM C11 N13 DOUB Y N 17 8ZM N14 N13 SING Y N 18 8ZM C6 HC6 SING N N 19 8ZM C8 HC8 SING N N 20 8ZM C1 HC1 SING N N 21 8ZM C2 HC2 SING N N 22 8ZM C3 HC3 SING N N 23 8ZM C5 HC5 SING N N 24 8ZM O16 HO16 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 8ZM SMILES ACDLabs 12.01 "c3(c1nc2n(c(c1)O)nnn2)ccccc3" 8ZM InChI InChI 1.03 "InChI=1S/C10H7N5O/c16-9-6-8(7-4-2-1-3-5-7)11-10-12-13-14-15(9)10/h1-6,16H" 8ZM InChIKey InChI 1.03 ZEMGYOQXYFNSGE-UHFFFAOYSA-N 8ZM SMILES_CANONICAL CACTVS 3.385 "Oc1cc(nc2nnnn12)c3ccccc3" 8ZM SMILES CACTVS 3.385 "Oc1cc(nc2nnnn12)c3ccccc3" 8ZM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cc(n3c(n2)nnn3)O" 8ZM SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cc(n3c(n2)nnn3)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 8ZM "SYSTEMATIC NAME" ACDLabs 12.01 "5-phenyltetrazolo[1,5-a]pyrimidin-7-ol" 8ZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-phenyl-[1,2,3,4]tetrazolo[1,5-a]pyrimidin-7-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 8ZM "Create component" 2017-03-23 RCSB 8ZM "Initial release" 2017-09-27 RCSB #