data_XBZ
# 
_chem_comp.id                                    XBZ 
_chem_comp.name                                  1,2,4-trimethylbenzene 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-11-11 
_chem_comp.pdbx_modified_date                    2016-02-26 
_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                        120.192 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XBZ 
_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        3X1A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
XBZ C8  C8  C 0 1 N N N -14.295 -3.042 13.377 3.054  0.397  0.001  C8  XBZ 1  
XBZ C5  C5  C 0 1 Y N N -14.580 -4.167 14.285 1.586  0.056  0.002  C5  XBZ 2  
XBZ C4  C4  C 0 1 Y N N -14.271 -4.154 15.637 0.642  1.067  -0.000 C4  XBZ 3  
XBZ C3  C3  C 0 1 Y N N -14.610 -5.267 16.394 -0.705 0.755  0.000  C3  XBZ 4  
XBZ C9  C9  C 0 1 N N N -14.311 -5.413 17.837 -1.733 1.856  -0.002 C9  XBZ 5  
XBZ C6  C6  C 0 1 Y N N -15.199 -5.238 13.681 1.183  -1.266 -0.002 C6  XBZ 6  
XBZ C7  C7  C 0 1 Y N N -15.523 -6.361 14.398 -0.164 -1.578 -0.002 C7  XBZ 7  
XBZ C2  C2  C 0 1 Y N N -15.253 -6.392 15.744 -1.108 -0.568 0.001  C2  XBZ 8  
XBZ C1  C1  C 0 1 N N N -15.583 -7.563 16.570 -2.576 -0.908 0.002  C1  XBZ 9  
XBZ H1  H1  H 0 1 N N N -15.152 -2.353 13.366 3.407  0.480  1.029  H1  XBZ 10 
XBZ H2  H2  H 0 1 N N N -13.399 -2.507 13.726 3.609  -0.389 -0.511 H2  XBZ 11 
XBZ H3  H3  H 0 1 N N N -14.120 -3.426 12.361 3.207  1.345  -0.514 H3  XBZ 12 
XBZ H4  H4  H 0 1 N N N -13.781 -3.303 16.087 0.957  2.100  -0.002 H4  XBZ 13 
XBZ H5  H5  H 0 1 N N N -15.159 -5.036 18.428 -1.981 2.120  -1.030 H5  XBZ 14 
XBZ H6  H6  H 0 1 N N N -14.145 -6.475 18.071 -2.632 1.515  0.513  H6  XBZ 15 
XBZ H7  H7  H 0 1 N N N -13.407 -4.837 18.084 -1.331 2.730  0.511  H7  XBZ 16 
XBZ H8  H8  H 0 1 N N N -15.433 -5.193 12.628 1.920  -2.055 -0.005 H8  XBZ 17 
XBZ H9  H9  H 0 1 N N N -15.984 -7.208 13.912 -0.479 -2.611 -0.005 H9  XBZ 18 
XBZ H10 H10 H 0 1 N N N -14.733 -8.262 16.572 -2.929 -0.993 1.030  H10 XBZ 19 
XBZ H11 H11 H 0 1 N N N -15.793 -7.238 17.600 -3.131 -0.122 -0.510 H11 XBZ 20 
XBZ H12 H12 H 0 1 N N N -16.470 -8.065 16.156 -2.729 -1.856 -0.514 H12 XBZ 21 
# 
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 
XBZ C8 C5  SING N N 1  
XBZ C6 C5  DOUB Y N 2  
XBZ C6 C7  SING Y N 3  
XBZ C5 C4  SING Y N 4  
XBZ C7 C2  DOUB Y N 5  
XBZ C4 C3  DOUB Y N 6  
XBZ C2 C3  SING Y N 7  
XBZ C2 C1  SING N N 8  
XBZ C3 C9  SING N N 9  
XBZ C8 H1  SING N N 10 
XBZ C8 H2  SING N N 11 
XBZ C8 H3  SING N N 12 
XBZ C4 H4  SING N N 13 
XBZ C9 H5  SING N N 14 
XBZ C9 H6  SING N N 15 
XBZ C9 H7  SING N N 16 
XBZ C6 H8  SING N N 17 
XBZ C7 H9  SING N N 18 
XBZ C1 H10 SING N N 19 
XBZ C1 H11 SING N N 20 
XBZ C1 H12 SING N N 21 
# 
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 
XBZ SMILES           ACDLabs              12.01 "c1c(ccc(c1C)C)C"                                 
XBZ InChI            InChI                1.03  "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" 
XBZ InChIKey         InChI                1.03  GWHJZXXIDMPWGX-UHFFFAOYSA-N                       
XBZ SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(C)c(C)c1"                                 
XBZ SMILES           CACTVS               3.385 "Cc1ccc(C)c(C)c1"                                 
XBZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c(c1)C)C"                                 
XBZ SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c(c1)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 
XBZ "SYSTEMATIC NAME" ACDLabs              12.01 1,2,4-trimethylbenzene 
XBZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1,2,4-trimethylbenzene 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XBZ "Create component" 2014-11-11 PDBJ 
XBZ "Initial release"  2016-03-02 RCSB 
#