data_MEB
# 
_chem_comp.id                                    MEB 
_chem_comp.name                                  "ONE HALF OF PARA-XYLENE" 
_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                    2008-10-14 
_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        ? 
_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  0.077  0.000  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 0.000  "C1'"  MEB 4  
MEB H2     H2     H 0 1 N N N 27.268 3.329 10.322 -0.935 1.927  0.000  H2     MEB 5  
MEB H21    1H2    H 0 1 N N N 26.841 3.104 8.489  0.935  1.927  0.000  H21    MEB 6  
MEB H3     H3     H 0 1 N N N 29.798 3.050 10.693 1.363  -1.304 -0.890 H3     MEB 7  
MEB H31    1H3    H 0 1 N N N 29.507 4.736 10.447 2.134  0.031  0.000  H31    MEB 8  
MEB H32    2H3    H 0 1 N N N 30.926 3.975 9.625  1.363  -1.304 0.890  H32    MEB 9  
MEB "H1'1" "1H1'" H 0 0 N N N 30.278 2.984 7.458  -1.620 -0.859 1.028  "H1'1" MEB 10 
MEB "H1'2" "2H1'" H 0 0 N N N 28.609 3.027 6.900  -2.065 -0.088 -0.514 "H1'2" MEB 11 
MEB "H1'3" "3H1'" H 0 0 N N N 28.753 4.324 6.953  -1.175 -1.629 -0.514 "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              10.04 C=C(\C)C                         
MEB InChI            InChI                1.02b InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 
MEB InChIKey         InChI                1.02b VQTUBCCKSQIDNK-UHFFFAOYAW        
MEB SMILES_CANONICAL CACTVS               3.341 CC(C)=C                          
MEB SMILES           CACTVS               3.341 CC(C)=C                          
MEB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=C)C                          
MEB SMILES           "OpenEye OEToolkits" 1.5.0 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              10.04 2-methylprop-1-ene 
MEB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methylprop-1-ene 
# 
