data_2MP
# 
_chem_comp.id                                    2MP 
_chem_comp.name                                  3,4-DIMETHYLPHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-03-19 
_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                        122.164 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2MP 
_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        1L5O 
_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 
2MP O1  O1  O 0 1 N N N 56.195 41.441 14.309 -0.375 0.031  -2.887 O1  2MP 1  
2MP C1  C1  C 0 1 Y N N 57.357 42.226 13.947 -0.063 0.020  -1.564 C1  2MP 2  
2MP C2  C2  C 0 1 Y N N 58.001 41.984 12.659 1.265  0.012  -1.164 C2  2MP 3  
2MP C3  C3  C 0 1 Y N N 59.125 42.726 12.285 1.580  0.000  0.180  C3  2MP 4  
2MP C4  C4  C 0 1 Y N N 59.658 43.734 13.131 0.572  -0.001 1.127  C4  2MP 5  
2MP C5  C5  C 0 1 Y N N 59.015 43.979 14.431 -0.751 0.001  0.731  C5  2MP 6  
2MP C6  C6  C 0 1 Y N N 57.846 43.201 14.807 -1.072 0.017  -0.612 C6  2MP 7  
2MP C7  C7  C 0 1 N N N 60.895 44.524 12.666 0.919  -0.013 2.594  C7  2MP 8  
2MP C8  C8  C 0 1 N N N 59.560 45.051 15.371 -1.847 -0.002 1.766  C8  2MP 9  
2MP HO1 HO1 H 0 1 N N N 55.776 41.598 15.147 -0.443 -0.891 -3.165 HO1 2MP 10 
2MP H2  H2  H 0 1 N N N 57.630 41.223 11.952 2.052  0.015  -1.903 H2  2MP 11 
2MP H3  H3  H 0 1 N N N 59.597 42.514 11.311 2.614  -0.005 0.492  H3  2MP 12 
2MP H6  H6  H 0 1 N N N 57.319 43.354 15.764 -2.106 0.024  -0.921 H6  2MP 13 
2MP H71 1H7 H 0 1 N N N 60.681 44.971 11.667 1.006  1.011  2.955  H71 2MP 14 
2MP H72 2H7 H 0 1 N N N 61.314 45.316 13.330 0.134  -0.528 3.148  H72 2MP 15 
2MP H73 3H7 H 0 1 N N N 61.707 43.803 12.412 1.866  -0.532 2.739  H73 2MP 16 
2MP H81 1H8 H 0 1 N N N 59.604 46.016 14.814 -2.118 -1.031 2.004  H81 2MP 17 
2MP H82 2H8 H 0 1 N N N 59.073 45.237 16.357 -1.496 0.499  2.668  H82 2MP 18 
2MP H83 3H8 H 0 1 N N N 60.641 44.845 15.548 -2.719 0.521  1.374  H83 2MP 19 
# 
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 
2MP O1 C1  SING N N 1  
2MP O1 HO1 SING N N 2  
2MP C1 C2  DOUB Y N 3  
2MP C1 C6  SING Y N 4  
2MP C2 C3  SING Y N 5  
2MP C2 H2  SING N N 6  
2MP C3 C4  DOUB Y N 7  
2MP C3 H3  SING N N 8  
2MP C4 C5  SING Y N 9  
2MP C4 C7  SING N N 10 
2MP C5 C6  DOUB Y N 11 
2MP C5 C8  SING N N 12 
2MP C6 H6  SING N N 13 
2MP C7 H71 SING N N 14 
2MP C7 H72 SING N N 15 
2MP C7 H73 SING N N 16 
2MP C8 H81 SING N N 17 
2MP C8 H82 SING N N 18 
2MP C8 H83 SING N N 19 
# 
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 
2MP SMILES           ACDLabs              10.04 "Oc1cc(c(cc1)C)C"                                    
2MP SMILES_CANONICAL CACTVS               3.341 "Cc1ccc(O)cc1C"                                      
2MP SMILES           CACTVS               3.341 "Cc1ccc(O)cc1C"                                      
2MP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1C)O"                                      
2MP SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1C)O"                                      
2MP InChI            InChI                1.03  "InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3" 
2MP InChIKey         InChI                1.03  YCOXTKKNXUZSKD-UHFFFAOYSA-N                          
# 
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 
2MP "SYSTEMATIC NAME" ACDLabs              10.04 3,4-dimethylphenol 
2MP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3,4-dimethylphenol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2MP "Create component"  2002-03-19 RCSB 
2MP "Modify descriptor" 2011-06-04 RCSB 
# 
