data_EBH # _chem_comp.id EBH _chem_comp.name "(2S)-1-bromopropan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H7 Br O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-10 _chem_comp.pdbx_modified_date 2013-08-02 _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 138.991 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EBH _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 4DNF _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 EBH C02 C02 C 0 1 N N N -22.374 19.639 25.951 2.939 0.684 0.090 C02 EBH 1 EBH C03 C03 C 0 1 N N S -23.805 20.056 26.231 1.588 0.011 0.342 C03 EBH 2 EBH O04 O04 O 0 1 N N N -24.289 20.989 25.325 1.636 -1.341 -0.117 O04 EBH 3 EBH C05 C05 C 0 1 N N N -24.068 20.426 27.660 0.493 0.768 -0.414 C05 EBH 4 EBH BR6 BR6 BR 0 0 N N N -23.076 21.950 28.338 -1.261 0.003 0.036 BR6 EBH 5 EBH H1 H1 H 0 1 N N N -22.053 18.902 26.702 2.902 1.715 0.440 H1 EBH 6 EBH H2 H2 H 0 1 N N N -22.312 19.192 24.948 3.719 0.145 0.628 H2 EBH 7 EBH H3 H3 H 0 1 N N N -21.719 20.521 26.000 3.159 0.670 -0.978 H3 EBH 8 EBH H4 H4 H 0 1 N N N -24.395 19.142 26.067 1.369 0.025 1.409 H4 EBH 9 EBH H5 H5 H 0 1 N N N -25.185 21.212 25.548 1.828 -1.430 -1.061 H5 EBH 10 EBH H6 H6 H 0 1 N N N -25.140 20.651 27.758 0.515 1.819 -0.129 H6 EBH 11 EBH H7 H7 H 0 1 N N N -23.818 19.556 28.285 0.664 0.678 -1.487 H7 EBH 12 # 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 EBH O04 C03 SING N N 1 EBH C02 C03 SING N N 2 EBH C03 C05 SING N N 3 EBH C05 BR6 SING N N 4 EBH C02 H1 SING N N 5 EBH C02 H2 SING N N 6 EBH C02 H3 SING N N 7 EBH C03 H4 SING N N 8 EBH O04 H5 SING N N 9 EBH C05 H6 SING N N 10 EBH C05 H7 SING N N 11 # 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 EBH SMILES ACDLabs 12.01 "BrCC(O)C" EBH InChI InChI 1.03 "InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1" EBH InChIKey InChI 1.03 WEGOLYBUWCMMMY-VKHMYHEASA-N EBH SMILES_CANONICAL CACTVS 3.370 "C[C@H](O)CBr" EBH SMILES CACTVS 3.370 "C[CH](O)CBr" EBH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](CBr)O" EBH SMILES "OpenEye OEToolkits" 1.7.6 "CC(CBr)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 EBH "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-bromopropan-2-ol" EBH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-1-bromanylpropan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EBH "Create component" 2012-02-10 RCSB EBH "Initial release" 2013-08-07 RCSB #