data_MEB # _chem_comp.id MEB _chem_comp.name 2-methylprop-1-ene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-09-28 _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 56.106 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MEB _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 MEB C1 C1 C 0 1 N N N 28.923 3.527 8.925 0.000 -0.076 0.002 C1 MEB 1 MEB C2 C2 C 0 1 N N N 27.585 3.346 9.266 -0.000 -1.387 -0.000 C2 MEB 2 MEB C3 C3 C 0 1 N N N 29.855 3.830 9.898 1.305 0.677 -0.000 C3 MEB 3 MEB "C1'" "C1'" C 0 1 N N N 29.355 3.550 7.484 -1.305 0.677 -0.001 "C1'" MEB 4 MEB H2 H2 H 0 1 N N N 26.843 3.220 8.492 -0.935 -1.926 0.001 H2 MEB 5 MEB H21 H21 H 0 1 N N N 27.290 3.332 10.305 0.935 -1.926 -0.003 H21 MEB 6 MEB H3 H3 H 0 1 N N N 30.848 3.934 9.436 1.617 0.860 -1.028 H3 MEB 7 MEB H31 H31 H 0 1 N N N 29.579 4.775 10.389 1.176 1.629 0.515 H31 MEB 8 MEB H32 H32 H 0 1 N N N 29.881 3.023 10.645 2.066 0.087 0.511 H32 MEB 9 MEB "H1'1" "H1'1" H 0 0 N N N 30.443 3.703 7.429 -1.622 0.857 1.027 "H1'1" MEB 10 MEB "H1'2" "H1'2" H 0 0 N N N 29.095 2.593 7.008 -1.173 1.630 -0.512 "H1'2" MEB 11 MEB "H1'3" "H1'3" H 0 0 N N N 28.843 4.371 6.961 -2.063 0.089 -0.517 "H1'3" MEB 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 MEB C1 C2 DOUB N N 1 MEB C1 C3 SING N N 2 MEB C1 "C1'" SING N N 3 MEB C2 H2 SING N N 4 MEB C2 H21 SING N N 5 MEB C3 H3 SING N N 6 MEB C3 H31 SING N N 7 MEB C3 H32 SING N N 8 MEB "C1'" "H1'1" SING N N 9 MEB "C1'" "H1'2" SING N N 10 MEB "C1'" "H1'3" 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 MEB SMILES ACDLabs 12.01 "C=C(\C)C" MEB InChI InChI 1.03 "InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3" MEB InChIKey InChI 1.03 VQTUBCCKSQIDNK-UHFFFAOYSA-N MEB SMILES_CANONICAL CACTVS 3.370 "CC(C)=C" MEB SMILES CACTVS 3.370 "CC(C)=C" MEB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(=C)C" MEB SMILES "OpenEye OEToolkits" 1.7.2 "CC(=C)C" # 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 MEB "SYSTEMATIC NAME" ACDLabs 12.01 2-methylprop-1-ene MEB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 2-methylprop-1-ene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MEB "Create component" 1999-07-08 EBI MEB "Modify descriptor" 2011-06-04 RCSB MEB "Modify name" 2011-09-28 RCSB #