data_P7V # _chem_comp.id P7V _chem_comp.name "2-(4-bromophenyl)-N-hydroxy-1,3-oxazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 Br N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-06 _chem_comp.pdbx_modified_date 2020-01-31 _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 283.078 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P7V _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 6Q0Z _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 P7V C02 C1 C 0 1 N N N 32.919 -4.819 -35.740 4.796 0.146 -0.000 C02 P7V 1 P7V C05 C2 C 0 1 Y N N 32.604 -5.514 -34.462 3.466 -0.492 -0.002 C05 P7V 2 P7V C06 C3 C 0 1 Y N N 32.661 -6.854 -34.164 3.212 -1.830 0.002 C06 P7V 3 P7V C08 C4 C 0 1 Y N N 32.067 -5.810 -32.385 1.319 -0.756 -0.003 C08 P7V 4 P7V C09 C5 C 0 1 Y N N 31.622 -5.621 -30.985 -0.132 -0.476 -0.002 C09 P7V 5 P7V C10 C6 C 0 1 Y N N 31.690 -4.353 -30.417 -1.049 -1.528 -0.004 C10 P7V 6 P7V C11 C7 C 0 1 Y N N 31.268 -4.159 -29.105 -2.402 -1.260 -0.003 C11 P7V 7 P7V C12 C8 C 0 1 Y N N 30.772 -5.239 -28.401 -2.852 0.050 -0.000 C12 P7V 8 P7V C14 C9 C 0 1 Y N N 30.691 -6.502 -28.949 -1.947 1.098 0.002 C14 P7V 9 P7V C15 C10 C 0 1 Y N N 31.120 -6.697 -30.260 -0.591 0.842 0.006 C15 P7V 10 P7V N03 N1 N 0 1 N N N 34.186 -5.095 -36.302 4.899 1.490 -0.004 N03 P7V 11 P7V N16 N2 N 0 1 Y N N 32.215 -4.844 -33.281 2.268 0.146 -0.001 N16 P7V 12 P7V O01 O1 O 0 1 N N N 32.168 -4.038 -36.262 5.800 -0.541 0.010 O01 P7V 13 P7V O04 O2 O 0 1 N N N 34.438 -4.480 -37.382 6.176 2.102 -0.003 O04 P7V 14 P7V O07 O3 O 0 1 Y N N 32.311 -7.055 -32.865 1.878 -1.980 -0.001 O07 P7V 15 P7V BR1 BR1 BR 0 0 N N N 30.168 -4.973 -26.570 -4.708 0.409 0.001 BR1 P7V 16 P7V H1 H1 H 0 1 N N N 32.942 -7.632 -34.858 3.947 -2.622 0.006 H1 P7V 17 P7V H2 H2 H 0 1 N N N 32.069 -3.521 -30.992 -0.700 -2.550 -0.006 H2 P7V 18 P7V H3 H3 H 0 1 N N N 31.327 -3.183 -28.646 -3.113 -2.073 -0.004 H3 P7V 19 P7V H4 H4 H 0 1 N N N 30.301 -7.327 -28.371 -2.303 2.117 0.004 H4 P7V 20 P7V H5 H5 H 0 1 N N N 31.063 -7.677 -30.710 0.113 1.661 0.012 H5 P7V 21 P7V H6 H6 H 0 1 N N N 34.835 -5.728 -35.880 4.098 2.037 -0.008 H6 P7V 22 P7V H7 H7 H 0 1 N N N 33.701 -3.925 -37.610 6.148 3.068 -0.006 H7 P7V 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 P7V O04 N03 SING N N 1 P7V N03 C02 SING N N 2 P7V O01 C02 DOUB N N 3 P7V C02 C05 SING N N 4 P7V C05 C06 DOUB Y N 5 P7V C05 N16 SING Y N 6 P7V C06 O07 SING Y N 7 P7V N16 C08 DOUB Y N 8 P7V O07 C08 SING Y N 9 P7V C08 C09 SING N N 10 P7V C09 C10 DOUB Y N 11 P7V C09 C15 SING Y N 12 P7V C10 C11 SING Y N 13 P7V C15 C14 DOUB Y N 14 P7V C11 C12 DOUB Y N 15 P7V C14 C12 SING Y N 16 P7V C12 BR1 SING N N 17 P7V C06 H1 SING N N 18 P7V C10 H2 SING N N 19 P7V C11 H3 SING N N 20 P7V C14 H4 SING N N 21 P7V C15 H5 SING N N 22 P7V N03 H6 SING N N 23 P7V O04 H7 SING N N 24 # # 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 P7V SMILES ACDLabs 12.01 "C(c2coc(c1ccc(Br)cc1)n2)(NO)=O" P7V InChI InChI 1.03 "InChI=1S/C10H7BrN2O3/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-5,15H,(H,13,14)" P7V InChIKey InChI 1.03 KHPRTOQUGAUDCM-UHFFFAOYSA-N P7V SMILES_CANONICAL CACTVS 3.385 "ONC(=O)c1coc(n1)c2ccc(Br)cc2" P7V SMILES CACTVS 3.385 "ONC(=O)c1coc(n1)c2ccc(Br)cc2" P7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2nc(co2)C(=O)NO)Br" P7V SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2nc(co2)C(=O)NO)Br" # # 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 P7V "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-bromophenyl)-N-hydroxy-1,3-oxazole-4-carboxamide" P7V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(4-bromophenyl)-~{N}-oxidanyl-1,3-oxazole-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P7V "Create component" 2019-08-06 RCSB P7V "Initial release" 2020-02-05 RCSB ##