data_XQJ
#

_chem_comp.id                                   XQJ
_chem_comp.name                                 1-iodo-3-methylbenzene
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H7 I"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        3-iodotoluene
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-03
_chem_comp.pdbx_modified_date                   2021-10-22
_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                       218.035
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XQJ
_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       7L3D
_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
XQJ  C01  C1  C  0  1  N  N  N  32.701  -8.505  0.935  -3.719   1.709   0.002  C01  XQJ   1  
XQJ  C02  C2  C  0  1  Y  N  N  33.080  -8.225  2.391  -2.748   0.557   0.001  C02  XQJ   2  
XQJ  C03  C3  C  0  1  Y  N  N  32.693  -9.104  3.390  -3.218  -0.744   0.001  C03  XQJ   3  
XQJ  C04  C4  C  0  1  Y  N  N  33.041  -8.846  4.708  -2.328  -1.801  -0.000  C04  XQJ   4  
XQJ  C05  C5  C  0  1  Y  N  N  33.774  -7.716  5.031  -0.966  -1.558  -0.001  C05  XQJ   5  
XQJ  C06  C6  C  0  1  Y  N  N  34.162  -6.838  4.035  -0.496  -0.258  -0.000  C06  XQJ   6  
XQJ  C08  C7  C  0  1  Y  N  N  33.805  -7.093  2.721  -1.387   0.799  -0.005  C08  XQJ   7  
XQJ  I07  I1  I  0  1  N  N  N  35.284  -5.122  4.528   1.566   0.110   0.000  I07  XQJ   8  
XQJ  H1   H1  H  0  1  N  N  N  33.492  -9.102  0.458  -3.957   1.984  -1.026  H1   XQJ   9  
XQJ  H2   H2  H  0  1  N  N  N  31.752  -9.061  0.904  -4.632   1.415   0.520  H2   XQJ  10  
XQJ  H3   H3  H  0  1  N  N  N  32.586  -7.553  0.397  -3.270   2.562   0.512  H3   XQJ  11  
XQJ  H4   H4  H  0  1  N  N  N  32.122  -9.987  3.143  -4.281  -0.933   0.001  H4   XQJ  12  
XQJ  H5   H5  H  0  1  N  N  N  32.739  -9.530  5.487  -2.695  -2.816  -0.000  H5   XQJ  13  
XQJ  H6   H6  H  0  1  N  N  N  34.042  -7.521  6.059  -0.271  -2.385  -0.001  H6   XQJ  14  
XQJ  H7   H7  H  0  1  N  N  N  34.096  -6.400  1.945  -1.020   1.815  -0.009  H7   XQJ  15  
#   #
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
XQJ  C01  C02  SING  N  N   1  
XQJ  C02  C08  DOUB  Y  N   2  
XQJ  C02  C03  SING  Y  N   3  
XQJ  C08  C06  SING  Y  N   4  
XQJ  C03  C04  DOUB  Y  N   5  
XQJ  C06  I07  SING  N  N   6  
XQJ  C06  C05  DOUB  Y  N   7  
XQJ  C04  C05  SING  Y  N   8  
XQJ  C01  H1   SING  N  N   9  
XQJ  C01  H2   SING  N  N  10  
XQJ  C01  H3   SING  N  N  11  
XQJ  C03  H4   SING  N  N  12  
XQJ  C04  H5   SING  N  N  13  
XQJ  C05  H6   SING  N  N  14  
XQJ  C08  H7   SING  N  N  15  
#   #
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
XQJ  SMILES            ACDLabs               12.01  "Cc1cc(ccc1)I"  
XQJ  InChI             InChI                 1.03   "InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3"  
XQJ  InChIKey          InChI                 1.03   VLCPISYURGTGLP-UHFFFAOYSA-N  
XQJ  SMILES_CANONICAL  CACTVS                3.385  "Cc1cccc(I)c1"  
XQJ  SMILES            CACTVS                3.385  "Cc1cccc(I)c1"  
XQJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1)I"  
XQJ  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1)I"  
#   #
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
XQJ  "SYSTEMATIC NAME"  ACDLabs               12.01  1-iodo-3-methylbenzene      
XQJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  1-iodanyl-3-methyl-benzene  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     XQJ
_pdbx_chem_comp_synonyms.name        3-iodotoluene
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XQJ  "Create component"  2021-01-03  RCSB  
XQJ  "Modify synonyms"   2021-03-01  PDBE  
XQJ  "Initial release"   2021-10-27  RCSB  
##
