data_7NM # _chem_comp.id 7NM _chem_comp.name "[3-(benzyloxy)-4-methylphenyl]borinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 B O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-21 _chem_comp.pdbx_modified_date 2017-12-01 _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 226.079 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7NM _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 5TYO _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 7NM C01 C1 C 0 1 N N N -14.018 -7.956 -18.793 -0.845 3.067 0.002 C01 7NM 1 7NM C02 C2 C 0 1 Y N N -15.185 -8.316 -19.730 -1.620 1.775 0.001 C02 7NM 2 7NM C03 C3 C 0 1 Y N N -15.708 -7.294 -20.594 -0.944 0.562 -0.000 C03 7NM 3 7NM O04 O1 O 0 1 N N N -15.131 -5.985 -20.534 0.415 0.541 -0.000 O04 7NM 4 7NM C05 C4 C 0 1 N N N -15.258 -5.252 -21.702 1.044 -0.741 -0.001 C05 7NM 5 7NM C06 C5 C 0 1 Y N N -14.605 -3.866 -21.389 2.541 -0.566 -0.001 C06 7NM 6 7NM C07 C6 C 0 1 Y N N -15.206 -2.653 -21.916 3.227 -0.479 -1.197 C07 7NM 7 7NM C08 C7 C 0 1 Y N N -14.621 -1.427 -21.639 4.600 -0.319 -1.197 C08 7NM 8 7NM C09 C8 C 0 1 Y N N -13.492 -1.361 -20.865 5.287 -0.245 0.000 C09 7NM 9 7NM C10 C9 C 0 1 Y N N -12.908 -2.560 -20.337 4.601 -0.331 1.197 C10 7NM 10 7NM C11 C10 C 0 1 Y N N -13.503 -3.813 -20.625 3.227 -0.487 1.197 C11 7NM 11 7NM C12 C11 C 0 1 Y N N -16.734 -7.564 -21.458 -1.654 -0.627 -0.001 C12 7NM 12 7NM C13 C12 C 0 1 Y N N -17.300 -8.923 -21.488 -3.048 -0.602 -0.001 C13 7NM 13 7NM B14 B1 B 0 1 N N N -18.562 -9.267 -22.548 -3.860 -1.945 -0.001 B14 7NM 14 7NM O15 O2 O 0 1 N N N -19.453 -8.251 -22.944 -5.280 -1.917 -0.002 O15 7NM 15 7NM C17 C13 C 0 1 Y N N -16.801 -9.907 -20.663 -3.719 0.621 -0.001 C17 7NM 16 7NM C18 C14 C 0 1 Y N N -15.725 -9.611 -19.755 -3.003 1.800 0.006 C18 7NM 17 7NM H1 H1 H 0 1 N N N -14.416 -7.598 -17.832 -0.657 3.379 -1.026 H1 7NM 18 7NM H2 H2 H 0 1 N N N -13.396 -8.847 -18.623 -1.421 3.836 0.516 H2 7NM 19 7NM H3 H3 H 0 1 N N N -13.408 -7.166 -19.254 0.105 2.920 0.516 H3 7NM 20 7NM H4 H4 H 0 1 N N N -16.319 -5.128 -21.966 0.743 -1.295 0.888 H4 7NM 21 7NM H5 H5 H 0 1 N N N -14.730 -5.749 -22.529 0.743 -1.293 -0.891 H5 7NM 22 7NM H6 H6 H 0 1 N N N -16.101 -2.706 -22.518 2.691 -0.537 -2.133 H6 7NM 23 7NM H7 H7 H 0 1 N N N -15.056 -0.521 -22.034 5.136 -0.252 -2.132 H7 7NM 24 7NM H8 H8 H 0 1 N N N -13.041 -0.403 -20.652 6.360 -0.120 0.000 H8 7NM 25 7NM H9 H9 H 0 1 N N N -12.020 -2.508 -19.724 5.138 -0.273 2.132 H9 7NM 26 7NM H10 H10 H 0 1 N N N -13.072 -4.722 -20.231 2.691 -0.550 2.132 H10 7NM 27 7NM H11 H11 H 0 1 N N N -17.122 -6.793 -22.107 -1.130 -1.571 -0.002 H11 7NM 28 7NM H12 H12 H 0 1 N Y N -18.703 -10.382 -22.968 -3.295 -2.970 -0.001 H12 7NM 29 7NM H13 H13 H 0 1 N N N -20.100 -8.611 -23.539 -5.690 -2.792 -0.002 H13 7NM 30 7NM H14 H14 H 0 1 N N N -17.218 -10.902 -20.698 -4.799 0.645 -0.001 H14 7NM 31 7NM H15 H15 H 0 1 N N N -15.337 -10.377 -19.100 -3.524 2.747 0.006 H15 7NM 32 # 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 7NM O15 B14 SING N N 1 7NM B14 C13 SING N N 2 7NM C07 C08 DOUB Y N 3 7NM C07 C06 SING Y N 4 7NM C05 C06 SING N N 5 7NM C05 O04 SING N N 6 7NM C08 C09 SING Y N 7 7NM C13 C12 DOUB Y N 8 7NM C13 C17 SING Y N 9 7NM C12 C03 SING Y N 10 7NM C06 C11 DOUB Y N 11 7NM C09 C10 DOUB Y N 12 7NM C17 C18 DOUB Y N 13 7NM C11 C10 SING Y N 14 7NM C03 O04 SING N N 15 7NM C03 C02 DOUB Y N 16 7NM C18 C02 SING Y N 17 7NM C02 C01 SING N N 18 7NM C01 H1 SING N N 19 7NM C01 H2 SING N N 20 7NM C01 H3 SING N N 21 7NM C05 H4 SING N N 22 7NM C05 H5 SING N N 23 7NM C07 H6 SING N N 24 7NM C08 H7 SING N N 25 7NM C09 H8 SING N N 26 7NM C10 H9 SING N N 27 7NM C11 H10 SING N N 28 7NM C12 H11 SING N N 29 7NM B14 H12 SING N N 30 7NM O15 H13 SING N N 31 7NM C17 H14 SING N N 32 7NM C18 H15 SING N N 33 # 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 7NM SMILES ACDLabs 12.01 "Cc2c(OCc1ccccc1)cc(cc2)BO" 7NM InChI InChI 1.03 "InChI=1S/C14H15BO2/c1-11-7-8-13(15-16)9-14(11)17-10-12-5-3-2-4-6-12/h2-9,15-16H,10H2,1H3" 7NM InChIKey InChI 1.03 AGVGVUFVBCPZKW-UHFFFAOYSA-N 7NM SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(BO)cc1OCc2ccccc2" 7NM SMILES CACTVS 3.385 "Cc1ccc(BO)cc1OCc2ccccc2" 7NM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1ccc(c(c1)OCc2ccccc2)C)O" 7NM SMILES "OpenEye OEToolkits" 2.0.6 "B(c1ccc(c(c1)OCc2ccccc2)C)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 7NM "SYSTEMATIC NAME" ACDLabs 12.01 "[3-(benzyloxy)-4-methylphenyl]borinic acid" 7NM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-methyl-3-phenylmethoxy-phenyl)borinic 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 7NM "Create component" 2016-11-21 RCSB 7NM "Initial release" 2017-12-06 RCSB #