data_4BR # _chem_comp.id 4BR _chem_comp.name "2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2003-05-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 199.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4BR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PE7 _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 4BR CA1 CA1 C 0 1 Y N N 38.141 38.222 -5.853 0.764 -0.484 1.955 CA1 4BR 1 4BR CB1 CB1 C 0 1 Y N N 39.263 37.466 -6.190 0.807 -0.463 0.561 CB1 4BR 2 4BR CG1 CG1 C 0 1 Y N N 39.416 36.618 -7.247 1.885 -1.036 -0.112 CG1 4BR 3 4BR CD CD C 0 1 Y N N 38.260 36.553 -8.053 2.921 -1.631 0.608 CD 4BR 4 4BR CG2 CG2 C 0 1 Y N N 37.071 37.343 -7.824 2.878 -1.652 2.002 CG2 4BR 5 4BR CB2 CB2 C 0 1 Y N N 37.019 38.113 -6.685 1.800 -1.079 2.676 CB2 4BR 6 4BR O O O 0 1 N N N 36.108 39.032 -6.300 1.759 -1.098 4.036 O 4BR 7 4BR CZ2 CZ2 C 0 1 N N N 35.345 39.702 -7.285 2.395 -2.195 4.689 CZ2 4BR 8 4BR CA2 CA2 C 0 1 N N N 34.384 40.813 -6.883 1.679 -2.473 5.997 CA2 4BR 9 4BR P P P 0 1 N N N 35.161 42.228 -6.182 -0.066 -2.887 5.753 P 4BR 10 4BR OP1 OP1 O -1 1 N N N 36.524 42.507 -6.774 -0.076 -4.086 4.815 OP1 4BR 11 4BR OP2 OP2 O 0 1 N N N 34.250 43.396 -6.193 -0.647 -3.055 7.150 OP2 4BR 12 4BR CH2 CH2 C 0 1 N N N 40.561 35.855 -7.527 1.931 -1.013 -1.603 CH2 4BR 13 4BR HA1 HA1 H 0 1 N N N 38.141 38.878 -4.966 -0.079 -0.036 2.474 HA1 4BR 14 4BR HB1 HB1 H 0 1 N N N 40.145 37.549 -5.534 -0.005 0.002 0.008 HB1 4BR 15 4BR HD HD H 0 1 N N N 38.287 35.850 -8.903 3.766 -2.080 0.092 HD 4BR 16 4BR HG2 HG2 H 0 1 N N N 36.209 37.358 -8.513 3.689 -2.116 2.558 HG2 4BR 17 4BR HZ21 1HZ2 H 0 0 N N N 36.042 40.102 -8.057 2.339 -3.067 4.031 HZ21 4BR 18 4BR HZ22 2HZ2 H 0 0 N N N 34.777 38.940 -7.868 3.444 -1.939 4.865 HZ22 4BR 19 4BR HA21 1HA2 H 0 0 N N N 33.746 41.108 -7.749 2.147 -3.313 6.521 HA21 4BR 20 4BR HA22 2HA2 H 0 0 N N N 33.600 40.419 -6.194 1.724 -1.591 6.643 HA22 4BR 21 4BR HH21 1HH2 H 0 0 N N N 40.686 35.161 -8.391 2.133 -2.018 -1.995 HH21 4BR 22 4BR HH22 2HH2 H 0 0 N N N 41.415 36.570 -7.569 0.982 -0.659 -2.025 HH22 4BR 23 4BR HH23 3HH2 H 0 0 N N N 40.776 35.259 -6.609 2.714 -0.334 -1.967 HH23 4BR 24 4BR HP1 HP1 H 0 1 N N N 35.426 41.939 -4.817 -0.607 -1.745 5.116 HP1 4BR 25 # 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 4BR CA1 CB1 DOUB Y N 1 4BR CA1 CB2 SING Y N 2 4BR CA1 HA1 SING N N 3 4BR CB1 CG1 SING Y N 4 4BR CB1 HB1 SING N N 5 4BR CG1 CD DOUB Y N 6 4BR CG1 CH2 SING N N 7 4BR CD CG2 SING Y N 8 4BR CD HD SING N N 9 4BR CG2 CB2 DOUB Y N 10 4BR CG2 HG2 SING N N 11 4BR CB2 O SING N N 12 4BR O CZ2 SING N N 13 4BR CZ2 CA2 SING N N 14 4BR CZ2 HZ21 SING N N 15 4BR CZ2 HZ22 SING N N 16 4BR CA2 P SING N N 17 4BR CA2 HA21 SING N N 18 4BR CA2 HA22 SING N N 19 4BR P OP1 SING N N 20 4BR P OP2 DOUB N N 21 4BR CH2 HH21 SING N N 22 4BR CH2 HH22 SING N N 23 4BR CH2 HH23 SING N N 24 4BR HP1 P 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 4BR SMILES ACDLabs 10.04 "[O-]P(=O)CCOc1ccc(cc1)C" 4BR SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(OCC[PH]([O-])=O)cc1" 4BR SMILES CACTVS 3.341 "Cc1ccc(OCC[PH]([O-])=O)cc1" 4BR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)OCC[P@H](=O)[O-]" 4BR SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)OCCP(=O)[O-]" 4BR InChI InChI 1.03 "InChI=1S/C9H13O3P/c1-8-2-4-9(5-3-8)12-6-7-13(10)11/h2-5,13H,6-7H2,1H3,(H,10,11)/p-1" 4BR InChIKey InChI 1.03 SATOOOGJLDLPLZ-UHFFFAOYSA-M # 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 4BR "SYSTEMATIC NAME" ACDLabs 10.04 "[2-(4-methylphenoxy)ethyl]phosphinate" 4BR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-methylphenoxy)ethylphosphinate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4BR "Create component" 2003-05-23 RCSB 4BR "Modify descriptor" 2011-06-04 RCSB #