data_0Q6
#

_chem_comp.id                                   0Q6
_chem_comp.name                                 "4-[(3-bromophenyl)methoxy]benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H12 Br N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-09
_chem_comp.pdbx_modified_date                   2021-12-03
_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                       306.155
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    0Q6
_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       7OSP
_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
0Q6  CAK  C1   C   0  1  Y  N  N  57.363  19.325   6.705  -2.223  -0.031  -0.345  CAK  0Q6   1  
0Q6  CAL  C2   C   0  1  Y  N  N  58.409  19.364   5.783  -3.549  -0.248  -0.013  CAL  0Q6   2  
0Q6  BR   BR1  BR  0  0  N  N  N  57.968  19.037   3.922  -4.778   1.189  -0.041  BR   0Q6   3  
0Q6  CAN  C3   C   0  1  Y  N  N  59.731  19.613   6.179  -3.975  -1.516   0.338  CAN  0Q6   4  
0Q6  CAO  C4   C   0  1  Y  N  N  59.968  19.825   7.519  -3.076  -2.566   0.358  CAO  0Q6   5  
0Q6  CAP  C5   C   0  1  Y  N  N  58.907  19.802   8.434  -1.752  -2.349   0.027  CAP  0Q6   6  
0Q6  CAJ  C6   C   0  1  Y  N  N  57.593  19.544   8.051  -1.326  -1.081  -0.324  CAJ  0Q6   7  
0Q6  CAI  C7   C   0  1  N  N  N  56.593  19.509   9.029   0.117  -0.846  -0.691  CAI  0Q6   8  
0Q6  OAH  O1   O   0  1  N  N  N  55.376  20.189   8.568   0.857  -0.504   0.482  OAH  0Q6   9  
0Q6  CAG  C8   C   0  1  Y  N  N  54.217  19.918   9.246   2.183  -0.259   0.325  CAG  0Q6  10  
0Q6  CAF  C9   C   0  1  Y  N  N  53.026  20.473   8.759   2.758  -0.341  -0.938  CAF  0Q6  11  
0Q6  CAE  C10  C   0  1  Y  N  N  51.804  20.166   9.389   4.102  -0.093  -1.102  CAE  0Q6  12  
0Q6  CAD  C11  C   0  1  Y  N  N  51.750  19.339  10.500   4.889   0.242   0.003  CAD  0Q6  13  
0Q6  CAB  C12  C   0  1  N  N  N  50.539  19.007  11.100   6.330   0.509  -0.168  CAB  0Q6  14  
0Q6  OAC  O2   O   0  1  N  N  N  49.465  18.966  10.424   6.835   0.438  -1.272  OAC  0Q6  15  
0Q6  NAA  N1   N   0  1  N  N  N  50.613  18.630  12.373   7.088   0.832   0.899  NAA  0Q6  16  
0Q6  CAR  C13  C   0  1  Y  N  N  52.969  18.818  10.993   4.307   0.324   1.271  CAR  0Q6  17  
0Q6  CAQ  C14  C   0  1  Y  N  N  54.166  19.118  10.370   2.961   0.079   1.426  CAQ  0Q6  18  
0Q6  H1   H1   H   0  1  N  N  N  56.359  19.121   6.363  -1.891   0.959  -0.623  H1   0Q6  19  
0Q6  H2   H2   H   0  1  N  N  N  60.535  19.638   5.458  -5.010  -1.685   0.597  H2   0Q6  20  
0Q6  H3   H3   H   0  1  N  N  N  60.974  20.009   7.865  -3.408  -3.556   0.633  H3   0Q6  21  
0Q6  H4   H4   H   0  1  N  N  N  59.116  19.992   9.476  -1.050  -3.169   0.043  H4   0Q6  22  
0Q6  H5   H5   H   0  1  N  N  N  56.353  18.461   9.259   0.532  -1.753  -1.131  H5   0Q6  23  
0Q6  H6   H6   H   0  1  N  N  N  56.961  20.009   9.937   0.181  -0.031  -1.412  H6   0Q6  24  
0Q6  H7   H7   H   0  1  N  N  N  53.045  21.133   7.904   2.149  -0.600  -1.792  H7   0Q6  25  
0Q6  H8   H8   H   0  1  N  N  N  50.889  20.584   8.997   4.548  -0.158  -2.084  H8   0Q6  26  
0Q6  H9   H9   H   0  1  N  N  N  49.797  18.294  12.843   6.685   0.889   1.780  H9   0Q6  27  
0Q6  H10  H10  H   0  1  N  N  N  51.485  18.682  12.860   8.035   1.007   0.786  H10  0Q6  28  
0Q6  H11  H11  H   0  1  N  N  N  52.965  18.180  11.864   4.912   0.582   2.128  H11  0Q6  29  
0Q6  H12  H12  H   0  1  N  N  N  55.084  18.717  10.773   2.510   0.146   2.405  H12  0Q6  30  
#   #
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
0Q6  BR   CAL  SING  N  N   1  
0Q6  CAL  CAN  DOUB  Y  N   2  
0Q6  CAL  CAK  SING  Y  N   3  
0Q6  CAN  CAO  SING  Y  N   4  
0Q6  CAK  CAJ  DOUB  Y  N   5  
0Q6  CAO  CAP  DOUB  Y  N   6  
0Q6  CAJ  CAP  SING  Y  N   7  
0Q6  CAJ  CAI  SING  N  N   8  
0Q6  OAH  CAI  SING  N  N   9  
0Q6  OAH  CAG  SING  N  N  10  
0Q6  CAF  CAG  DOUB  Y  N  11  
0Q6  CAF  CAE  SING  Y  N  12  
0Q6  CAG  CAQ  SING  Y  N  13  
0Q6  CAE  CAD  DOUB  Y  N  14  
0Q6  CAQ  CAR  DOUB  Y  N  15  
0Q6  OAC  CAB  DOUB  N  N  16  
0Q6  CAD  CAR  SING  Y  N  17  
0Q6  CAD  CAB  SING  N  N  18  
0Q6  CAB  NAA  SING  N  N  19  
0Q6  CAK  H1   SING  N  N  20  
0Q6  CAN  H2   SING  N  N  21  
0Q6  CAO  H3   SING  N  N  22  
0Q6  CAP  H4   SING  N  N  23  
0Q6  CAI  H5   SING  N  N  24  
0Q6  CAI  H6   SING  N  N  25  
0Q6  CAF  H7   SING  N  N  26  
0Q6  CAE  H8   SING  N  N  27  
0Q6  NAA  H9   SING  N  N  28  
0Q6  NAA  H10  SING  N  N  29  
0Q6  CAR  H11  SING  N  N  30  
0Q6  CAQ  H12  SING  N  N  31  
#   #
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
0Q6  InChI             InChI                 1.03   "InChI=1S/C14H12BrNO2/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17/h1-8H,9H2,(H2,16,17)"  
0Q6  InChIKey          InChI                 1.03   WNYIDDKTEYNPSM-UHFFFAOYSA-N  
0Q6  SMILES_CANONICAL  CACTVS                3.385  "NC(=O)c1ccc(OCc2cccc(Br)c2)cc1"  
0Q6  SMILES            CACTVS                3.385  "NC(=O)c1ccc(OCc2cccc(Br)c2)cc1"  
0Q6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)Br)COc2ccc(cc2)C(=O)N"  
0Q6  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)Br)COc2ccc(cc2)C(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          0Q6
_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       "4-[(3-bromophenyl)methoxy]benzamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
0Q6  "Create component"  2021-06-09  PDBE  
0Q6  "Initial release"   2021-12-08  RCSB  
##
