data_LVP # _chem_comp.id LVP _chem_comp.name "~{N}'-(2-fluorophenyl)-1,2-oxazole-5-carbohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _chem_comp.pdbx_modified_date 2020-04-24 _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 221.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LVP _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 5QPS _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 LVP N1 N1 N 0 1 N N N -18.336 -18.267 0.611 -0.447 -0.096 0.004 N1 LVP 1 LVP C4 C1 C 0 1 Y N N -17.901 -19.359 -1.546 1.975 0.005 0.002 C4 LVP 2 LVP C5 C2 C 0 1 Y N N -16.746 -20.028 -1.090 1.919 1.392 0.003 C5 LVP 3 LVP C6 C3 C 0 1 N N N -17.241 -17.453 0.938 -1.585 -0.818 0.004 C6 LVP 4 LVP C7 C4 C 0 1 Y N N -17.047 -17.265 2.380 -2.892 -0.135 -0.000 C7 LVP 5 LVP C8 C5 C 0 1 Y N N -16.089 -16.555 3.057 -4.128 -0.724 -0.000 C8 LVP 6 LVP N N2 N 0 1 N N N -18.755 -18.519 -0.701 0.794 -0.745 0.002 N LVP 7 LVP C C6 C 0 1 Y N N -15.952 -20.753 -2.034 3.087 2.130 0.003 C LVP 8 LVP O O1 O 0 1 N N N -16.465 -16.950 0.106 -1.534 -2.033 0.008 O LVP 9 LVP C1 C7 C 0 1 Y N N -16.381 -20.788 -3.375 4.312 1.489 0.001 C1 LVP 10 LVP C2 C8 C 0 1 Y N N -17.493 -20.152 -3.764 4.374 0.108 -0.001 C2 LVP 11 LVP C3 C9 C 0 1 Y N N -18.230 -19.440 -2.878 3.209 -0.637 -0.006 C3 LVP 12 LVP C9 C10 C 0 1 Y N N -16.408 -16.772 4.455 -5.023 0.369 -0.005 C9 LVP 13 LVP F F1 F 0 1 N N N -19.276 -18.699 -3.312 3.269 -1.987 -0.007 F LVP 14 LVP N2 N3 N 0 1 Y N N -17.483 -17.568 4.532 -4.293 1.447 -0.007 N2 LVP 15 LVP O1 O2 O 0 1 Y N N -17.882 -17.867 3.269 -3.111 1.193 0.001 O1 LVP 16 LVP H1 H1 H 0 1 N N N -18.847 -18.692 1.358 -0.488 0.873 0.001 H1 LVP 17 LVP H2 H2 H 0 1 N N N -16.466 -19.994 -0.047 0.962 1.894 0.004 H2 LVP 18 LVP H3 H3 H 0 1 N N N -15.282 -15.968 2.644 -4.363 -1.777 0.003 H3 LVP 19 LVP H4 H4 H 0 1 N N N -18.849 -17.635 -1.158 0.835 -1.714 0.001 H4 LVP 20 LVP H5 H5 H 0 1 N N N -15.049 -21.259 -1.727 3.043 3.209 0.004 H5 LVP 21 LVP H6 H6 H 0 1 N N N -15.803 -21.338 -4.103 5.223 2.069 -0.000 H6 LVP 22 LVP H7 H7 H 0 1 N N N -17.806 -20.207 -4.796 5.332 -0.390 -0.003 H7 LVP 23 LVP H8 H8 H 0 1 N N N -15.868 -16.360 5.295 -6.102 0.320 -0.007 H8 LVP 24 # # 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 LVP C2 C1 DOUB Y N 1 LVP C2 C3 SING Y N 2 LVP C1 C SING Y N 3 LVP F C3 SING N N 4 LVP C3 C4 DOUB Y N 5 LVP C C5 DOUB Y N 6 LVP C4 C5 SING Y N 7 LVP C4 N SING N N 8 LVP N N1 SING N N 9 LVP O C6 DOUB N N 10 LVP N1 C6 SING N N 11 LVP C6 C7 SING N N 12 LVP C7 C8 DOUB Y N 13 LVP C7 O1 SING Y N 14 LVP C8 C9 SING Y N 15 LVP O1 N2 SING Y N 16 LVP C9 N2 DOUB Y N 17 LVP N1 H1 SING N N 18 LVP C5 H2 SING N N 19 LVP C8 H3 SING N N 20 LVP N H4 SING N N 21 LVP C H5 SING N N 22 LVP C1 H6 SING N N 23 LVP C2 H7 SING N N 24 LVP C9 H8 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 LVP InChI InChI 1.03 "InChI=1S/C10H8FN3O2/c11-7-3-1-2-4-8(7)13-14-10(15)9-5-6-12-16-9/h1-6,13H,(H,14,15)" LVP InChIKey InChI 1.03 WLARYWMNUKSZGW-UHFFFAOYSA-N LVP SMILES_CANONICAL CACTVS 3.385 "Fc1ccccc1NNC(=O)c2oncc2" LVP SMILES CACTVS 3.385 "Fc1ccccc1NNC(=O)c2oncc2" LVP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)NNC(=O)c2ccno2)F" LVP SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)NNC(=O)c2ccno2)F" # _pdbx_chem_comp_identifier.comp_id LVP _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}'-(2-fluorophenyl)-1,2-oxazole-5-carbohydrazide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LVP "Create component" 2019-03-15 RCSB LVP "Initial release" 2020-04-29 RCSB ##