data_RM9 # _chem_comp.id RM9 _chem_comp.name "(1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 B F O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-24 _chem_comp.pdbx_modified_date 2020-03-20 _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 221.978 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RM9 _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 6V1J _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 RM9 B12 B1 B 0 1 N N N 20.911 14.296 10.701 2.159 -1.138 -0.272 B12 RM9 1 RM9 C02 C1 C 0 1 N N N 18.268 17.605 10.795 -1.842 -1.303 0.315 C02 RM9 2 RM9 C04 C2 C 0 1 Y N N 19.340 17.403 9.696 -1.175 -0.011 0.083 C04 RM9 3 RM9 C05 C3 C 0 1 Y N N 19.274 18.214 8.509 -1.934 1.126 -0.215 C05 RM9 4 RM9 C07 C4 C 0 1 Y N N 20.234 18.057 7.500 -1.301 2.335 -0.431 C07 RM9 5 RM9 C08 C5 C 0 1 Y N N 21.230 17.127 7.620 0.077 2.421 -0.355 C08 RM9 6 RM9 C09 C6 C 0 1 Y N N 21.345 16.296 8.732 0.840 1.304 -0.062 C09 RM9 7 RM9 C10 C7 C 0 1 Y N N 20.401 16.464 9.765 0.225 0.084 0.162 C10 RM9 8 RM9 C14 C8 C 0 1 N N R 22.300 14.301 10.064 3.123 0.118 -0.131 C14 RM9 9 RM9 C15 C9 C 0 1 N N N 23.405 15.251 10.106 3.065 0.853 1.213 C15 RM9 10 RM9 C16 C10 C 0 1 N N S 22.426 15.300 8.974 2.344 1.445 0.003 C16 RM9 11 RM9 F06 F1 F 0 1 N N N 18.320 19.113 8.395 -3.280 1.042 -0.292 F06 RM9 12 RM9 O01 O1 O 0 1 N N N 18.666 17.960 11.907 -2.067 -2.140 -0.717 O01 RM9 13 RM9 O03 O2 O 0 1 N N N 17.114 17.424 10.468 -2.190 -1.615 1.437 O03 RM9 14 RM9 O11 O3 O 0 1 N N N 20.434 15.656 10.907 0.934 -1.036 0.465 O11 RM9 15 RM9 O13 O4 O 0 1 N N N 19.816 13.486 10.439 2.483 -2.267 -1.069 O13 RM9 16 RM9 H1 H1 H 0 1 N N N 20.187 18.678 6.617 -1.884 3.215 -0.659 H1 RM9 17 RM9 H2 H2 H 0 1 N N N 21.953 17.034 6.824 0.563 3.370 -0.527 H2 RM9 18 RM9 H3 H3 H 0 1 N N N 22.611 13.293 9.751 4.065 0.079 -0.678 H3 RM9 19 RM9 H4 H4 H 0 1 N N N 24.434 14.905 9.928 2.451 0.415 1.999 H4 RM9 20 RM9 H5 H5 H 0 1 N N N 23.413 16.051 10.860 3.972 1.355 1.550 H5 RM9 21 RM9 H6 H6 H 0 1 N N N 22.829 14.872 8.044 2.760 2.335 -0.468 H6 RM9 22 RM9 H7 H7 H 0 1 N N N 17.923 18.075 12.488 -2.508 -2.977 -0.516 H7 RM9 23 RM9 H8 H8 H 0 1 N N N 19.023 14.009 10.457 1.805 -2.957 -1.069 H8 RM9 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 RM9 C07 C08 DOUB Y N 1 RM9 C07 C05 SING Y N 2 RM9 C08 C09 SING Y N 3 RM9 F06 C05 SING N N 4 RM9 C05 C04 DOUB Y N 5 RM9 C09 C16 SING N N 6 RM9 C09 C10 DOUB Y N 7 RM9 C16 C14 SING N N 8 RM9 C16 C15 SING N N 9 RM9 C04 C10 SING Y N 10 RM9 C04 C02 SING N N 11 RM9 C10 O11 SING N N 12 RM9 C14 C15 SING N N 13 RM9 C14 B12 SING N N 14 RM9 O13 B12 SING N N 15 RM9 O03 C02 DOUB N N 16 RM9 B12 O11 SING N N 17 RM9 C02 O01 SING N N 18 RM9 C07 H1 SING N N 19 RM9 C08 H2 SING N N 20 RM9 C14 H3 SING N N 21 RM9 C15 H4 SING N N 22 RM9 C15 H5 SING N N 23 RM9 C16 H6 SING N N 24 RM9 O01 H7 SING N N 25 RM9 O13 H8 SING N N 26 # # 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 RM9 SMILES ACDLabs 12.01 "B1(Oc3c(C(O)=O)c(ccc3C2C1C2)F)O" RM9 InChI InChI 1.03 "InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1" RM9 InChIKey InChI 1.03 KOHUFVUIYUCFNG-PHDIDXHHSA-N RM9 SMILES_CANONICAL CACTVS 3.385 "OB1Oc2c(ccc(F)c2C(O)=O)[C@H]3C[C@@H]13" RM9 SMILES CACTVS 3.385 "OB1Oc2c(ccc(F)c2C(O)=O)[CH]3C[CH]13" RM9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1([C@@H]2C[C@@H]2c3ccc(c(c3O1)C(=O)O)F)O" RM9 SMILES "OpenEye OEToolkits" 2.0.7 "B1(C2CC2c3ccc(c(c3O1)C(=O)O)F)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 RM9 "SYSTEMATIC NAME" ACDLabs 12.01 "(1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid" RM9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{a}~{R},7~{b}~{S})-5-fluoranyl-2-oxidanyl-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic 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 RM9 "Create component" 2019-11-24 RCSB RM9 "Initial release" 2020-03-25 RCSB ##