data_OXE
# 
_chem_comp.id                                    OXE 
_chem_comp.name                                  ORTHO-XYLENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10" 
_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                    2011-06-04 
_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                        106.165 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OXE 
_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        188L 
_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 
OXE C1     C1     C 0 1 Y N N 27.214 7.465 4.489 0.691  0.001  0.511  C1     OXE 1  
OXE C2     C2     C 0 1 Y N N 27.575 6.946 3.269 -0.691 -0.002 0.511  C2     OXE 2  
OXE C3     C3     C 0 1 Y N N 27.252 5.628 2.958 -1.382 0.002  -0.686 C3     OXE 3  
OXE C4     C4     C 0 1 Y N N 26.432 4.879 3.810 -0.691 0.000  -1.883 C4     OXE 4  
OXE C5     C5     C 0 1 Y N N 26.019 5.403 5.040 0.691  -0.001 -1.883 C5     OXE 5  
OXE C6     C6     C 0 1 Y N N 26.436 6.676 5.413 1.382  -0.001 -0.686 C6     OXE 6  
OXE "C1'"  "C1'"  C 0 1 N N N 27.643 8.878 4.796 1.444  0.001  1.816  "C1'"  OXE 7  
OXE "C2'"  "C2'"  C 0 1 N N N 28.453 7.766 2.349 -1.444 -0.001 1.816  "C2'"  OXE 8  
OXE H3     H3     H 0 1 N N N 27.647 5.175 2.033 -2.462 0.003  -0.686 H3     OXE 9  
OXE H4     H4     H 0 1 N N N 26.108 3.868 3.509 -1.231 0.001  -2.818 H4     OXE 10 
OXE H5     H5     H 0 1 N N N 25.369 4.816 5.711 1.231  -0.002 -2.818 H5     OXE 11 
OXE H6     H6     H 0 1 N N N 26.157 7.049 6.413 2.462  -0.002 -0.686 H6     OXE 12 
OXE "H1'1" "1H1'" H 0 0 N N N 27.350 9.299 5.786 1.627  1.029  2.129  "H1'1" OXE 13 
OXE "H1'2" "2H1'" H 0 0 N N N 28.747 8.964 4.669 0.854  -0.510 2.576  "H1'2" OXE 14 
OXE "H1'3" "3H1'" H 0 0 N N N 27.287 9.556 3.985 2.396  -0.514 1.686  "H1'3" OXE 15 
OXE "H2'1" "1H2'" H 0 0 N N N 28.745 7.344 1.359 -1.630 -1.028 2.129  "H2'1" OXE 16 
OXE "H2'2" "2H2'" H 0 0 N N N 27.972 8.759 2.187 -0.853 0.509  2.576  "H2'2" OXE 17 
OXE "H2'3" "3H2'" H 0 0 N N N 29.376 8.057 2.901 -2.394 0.516  1.686  "H2'3" OXE 18 
# 
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 
OXE C1    C2     DOUB Y N 1  
OXE C1    C6     SING Y N 2  
OXE C1    "C1'"  SING N N 3  
OXE C2    C3     SING Y N 4  
OXE C2    "C2'"  SING N N 5  
OXE C3    C4     DOUB Y N 6  
OXE C3    H3     SING N N 7  
OXE C4    C5     SING Y N 8  
OXE C4    H4     SING N N 9  
OXE C5    C6     DOUB Y N 10 
OXE C5    H5     SING N N 11 
OXE C6    H6     SING N N 12 
OXE "C1'" "H1'1" SING N N 13 
OXE "C1'" "H1'2" SING N N 14 
OXE "C1'" "H1'3" SING N N 15 
OXE "C2'" "H2'1" SING N N 16 
OXE "C2'" "H2'2" SING N N 17 
OXE "C2'" "H2'3" SING N N 18 
# 
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 
OXE SMILES           ACDLabs              10.04 "c1cccc(c1C)C"                                  
OXE SMILES_CANONICAL CACTVS               3.341 Cc1ccccc1C                                      
OXE SMILES           CACTVS               3.341 Cc1ccccc1C                                      
OXE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccccc1C                                      
OXE SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccccc1C                                      
OXE InChI            InChI                1.03  "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" 
OXE InChIKey         InChI                1.03  CTQNGGLPUBDAKN-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 
OXE "SYSTEMATIC NAME" ACDLabs              10.04 1,2-dimethylbenzene 
OXE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,2-dimethylbenzene 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OXE "Create component"  1999-07-08 RCSB 
OXE "Modify descriptor" 2011-06-04 RCSB 
#