data_Q5Q
#

_chem_comp.id                                   Q5Q
_chem_comp.name                                 "3,6-dibromo-1-(hydroxymethyl)carbazole"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H9 Br2 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3,4-bis(bromanyl)-6-methyl-9~{H}-carbazol-1-ol"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-18
_chem_comp.pdbx_modified_date                   2021-06-04
_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                       355.025
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q5Q
_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       6Z2S
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
Q5Q  C01   C1   C   0  1  N  N  N  -20.564  -41.696  -45.698   4.747   2.470   0.007  C01   Q5Q   1  
Q5Q  C02   C2   C   0  1  Y  N  N  -19.230  -40.997  -45.950   4.074   1.122   0.002  C02   Q5Q   2  
Q5Q  C03   C3   C   0  1  Y  N  N  -19.168  -39.951  -46.866   4.841  -0.034  -0.002  C03   Q5Q   3  
Q5Q  C04   C4   C   0  1  Y  N  N  -17.965  -39.300  -47.110   4.240  -1.274  -0.007  C04   Q5Q   4  
Q5Q  C05   C5   C   0  1  Y  N  N  -16.789  -39.699  -46.424   2.852  -1.376  -0.007  C05   Q5Q   5  
Q5Q  C07   C6   C   0  1  Y  N  N  -14.713  -39.948  -45.620   0.680  -2.038  -0.011  C07   Q5Q   6  
Q5Q  C08   C7   C   0  1  Y  N  N  -13.328  -39.870  -45.300  -0.531  -2.732  -0.013  C08   Q5Q   7  
Q5Q  C10   C8   C   0  1  Y  N  N  -12.769  -40.735  -44.373  -1.726  -2.036  -0.010  C10   Q5Q   8  
Q5Q  C11   C9   C   0  1  Y  N  N  -13.567  -41.688  -43.746  -1.733  -0.649  -0.005  C11   Q5Q   9  
Q5Q  C13   C10  C   0  1  Y  N  N  -14.920  -41.754  -44.066  -0.545   0.052  -0.003  C13   Q5Q  10  
Q5Q  C14   C11  C   0  1  Y  N  N  -15.494  -40.884  -45.003   0.668  -0.637  -0.005  C14   Q5Q  11  
Q5Q  C15   C12  C   0  1  Y  N  N  -16.848  -40.728  -45.521   2.078  -0.206  -0.003  C15   Q5Q  12  
Q5Q  C16   C13  C   0  1  Y  N  N  -18.078  -41.390  -45.276   2.698   1.041   0.008  C16   Q5Q  13  
Q5Q  N06   N1   N   0  1  Y  N  N  -15.506  -39.246  -46.471   1.998  -2.464  -0.012  N06   Q5Q  14  
Q5Q  O09   O1   O   0  1  N  N  N  -12.505  -38.921  -45.915  -0.536  -4.092  -0.020  O09   Q5Q  15  
Q5Q  BR2   BR1  BR  0  0  N  N  N  -12.790  -42.900  -42.443  -3.378   0.284  -0.001  BR12  Q5Q  16  
Q5Q  BR1   BR2  BR  0  0  N  N  N  -16.097  -43.045  -43.253  -0.560   1.943   0.004  BR17  Q5Q  17  
Q5Q  H011  H1   H   0  0  N  N  N  -20.673  -42.540  -46.394   4.913   2.789   1.036  H011  Q5Q  18  
Q5Q  H012  H2   H   0  0  N  N  N  -20.593  -42.068  -44.663   5.703   2.400  -0.511  H012  Q5Q  19  
Q5Q  H013  H3   H   0  0  N  N  N  -21.387  -40.983  -45.854   4.111   3.195  -0.500  H013  Q5Q  20  
Q5Q  H031  H4   H   0  0  N  N  N  -20.061  -39.643  -47.390   5.918   0.039  -0.001  H031  Q5Q  21  
Q5Q  H041  H5   H   0  0  N  N  N  -17.925  -38.489  -47.823   4.847  -2.167  -0.010  H041  Q5Q  22  
Q5Q  H101  H6   H   0  0  N  N  N  -11.717  -40.670  -44.138  -2.661  -2.577  -0.012  H101  Q5Q  23  
Q5Q  H161  H7   H   0  0  N  N  N  -18.121  -42.201  -44.564   2.103   1.942   0.015  H161  Q5Q  24  
Q5Q  H061  H8   H   0  0  N  N  N  -15.190  -38.497  -47.054   2.282  -3.391  -0.016  H061  Q5Q  25  
Q5Q  H091  H9   H   0  0  N  N  N  -11.618  -39.010  -45.586  -0.537  -4.489   0.862  H091  Q5Q  26  
#   #
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
Q5Q  C04  C03   DOUB  Y  N   1  
Q5Q  C04  C05   SING  Y  N   2  
Q5Q  C03  C02   SING  Y  N   3  
Q5Q  N06  C05   SING  Y  N   4  
Q5Q  N06  C07   SING  Y  N   5  
Q5Q  C05  C15   DOUB  Y  N   6  
Q5Q  C02  C01   SING  N  N   7  
Q5Q  C02  C16   DOUB  Y  N   8  
Q5Q  O09  C08   SING  N  N   9  
Q5Q  C07  C08   DOUB  Y  N  10  
Q5Q  C07  C14   SING  Y  N  11  
Q5Q  C15  C16   SING  Y  N  12  
Q5Q  C15  C14   SING  Y  N  13  
Q5Q  C08  C10   SING  Y  N  14  
Q5Q  C14  C13   DOUB  Y  N  15  
Q5Q  C10  C11   DOUB  Y  N  16  
Q5Q  C13  C11   SING  Y  N  17  
Q5Q  C13  BR1   SING  N  N  18  
Q5Q  C11  BR2   SING  N  N  19  
Q5Q  C01  H011  SING  N  N  20  
Q5Q  C01  H012  SING  N  N  21  
Q5Q  C01  H013  SING  N  N  22  
Q5Q  C03  H031  SING  N  N  23  
Q5Q  C04  H041  SING  N  N  24  
Q5Q  C10  H101  SING  N  N  25  
Q5Q  C16  H161  SING  N  N  26  
Q5Q  N06  H061  SING  N  N  27  
Q5Q  O09  H091  SING  N  N  28  
#   #
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
Q5Q  InChI             InChI                 1.03   "InChI=1S/C13H9Br2NO/c1-6-2-3-9-7(4-6)11-12(15)8(14)5-10(17)13(11)16-9/h2-5,16-17H,1H3"  
Q5Q  InChIKey          InChI                 1.03   LFOHIKGNXVHWSB-UHFFFAOYSA-N  
Q5Q  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc2[nH]c3c(O)cc(Br)c(Br)c3c2c1"  
Q5Q  SMILES            CACTVS                3.385  "Cc1ccc2[nH]c3c(O)cc(Br)c(Br)c3c2c1"  
Q5Q  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc2c(c1)c3c([nH]2)c(cc(c3Br)Br)O"  
Q5Q  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc2c(c1)c3c([nH]2)c(cc(c3Br)Br)O"  
#
_pdbx_chem_comp_identifier.comp_id          Q5Q
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "3,4-bis(bromanyl)-6-methyl-9~{H}-carbazol-1-ol"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     Q5Q
_pdbx_chem_comp_synonyms.name        "3,4-bis(bromanyl)-6-methyl-9~{H}-carbazol-1-ol"
_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
Q5Q  "Create component"  2020-05-18  PDBE  
Q5Q  "Modify synonyms"   2020-06-05  PDBE  
Q5Q  "Initial release"   2021-06-09  RCSB  
##
