data_SQP
#

_chem_comp.id                                   SQP
_chem_comp.name                                 "2-(4-aminophenyl)benzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H11 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-11
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       213.232
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SQP
_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       5R9F
_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
SQP  C4   C1   C  0  1  Y  N  N  45.654  126.068  23.674   0.888   0.738  -0.074  C4   SQP   1  
SQP  C5   C2   C  0  1  Y  N  N  44.634  125.120  23.545   1.419   2.017  -0.221  C5   SQP   2  
SQP  C6   C3   C  0  1  Y  N  N  46.178  126.681  22.430  -0.579   0.537  -0.064  C6   SQP   3  
SQP  C7   C4   C  0  1  Y  N  N  46.361  128.066  22.328  -1.368   1.192   0.883  C7   SQP   4  
SQP  C8   C5   C  0  1  Y  N  N  46.841  128.647  21.148  -2.733   1.003   0.890  C8   SQP   5  
SQP  C10  C6   C  0  1  Y  N  N  46.960  126.424  20.131  -2.541  -0.488  -0.994  C10  SQP   6  
SQP  N    N1   N  0  1  N  N  N  47.633  128.419  18.858  -4.706  -0.028  -0.036  N    SQP   7  
SQP  C    C7   C  0  1  Y  N  N  44.109  124.473  24.667   2.787   2.199  -0.235  C    SQP   8  
SQP  O    O1   O  0  1  N  N  N  48.432  127.020  24.869   0.011  -1.885   0.349  O    SQP   9  
SQP  C1   C8   C  0  1  Y  N  N  44.594  124.780  25.931   3.641   1.116  -0.104  C1   SQP  10  
SQP  C11  C9   C  0  1  Y  N  N  46.485  125.860  21.318  -1.176  -0.303  -1.005  C11  SQP  11  
SQP  C12  C10  C  0  1  N  N  N  47.286  127.368  25.224   1.207  -1.723   0.216  C12  SQP  12  
SQP  C2   C11  C  0  1  Y  N  N  45.606  125.726  26.066   3.135  -0.159   0.042  C2   SQP  13  
SQP  C3   C12  C  0  1  Y  N  N  46.149  126.372  24.956   1.754  -0.363   0.059  C3   SQP  14  
SQP  C9   C13  C  0  1  Y  N  N  47.144  127.831  20.042  -3.325   0.161  -0.045  C9   SQP  15  
SQP  O1   O2   O  0  1  N  N  N  46.979  128.450  25.770   2.035  -2.787   0.212  O1   SQP  16  
SQP  H1   H1   H  0  1  N  N  N  44.247  124.885  22.565   0.760   2.866  -0.324  H1   SQP  17  
SQP  H2   H2   H  0  1  N  N  N  46.128  128.696  23.174  -0.909   1.846   1.610  H2   SQP  18  
SQP  H3   H3   H  0  1  N  N  N  46.978  129.717  21.087  -3.344   1.510   1.623  H3   SQP  19  
SQP  H4   H4   H  0  1  N  N  N  47.187  125.793  19.284  -3.004  -1.138  -1.722  H4   SQP  20  
SQP  H5   H5   H  0  1  N  N  N  47.697  129.410  18.979  -5.120  -0.612  -0.691  H5   SQP  21  
SQP  H6   H6   H  0  1  N  N  N  48.539  128.050  18.652  -5.253   0.424   0.625  H6   SQP  22  
SQP  H7   H7   H  0  1  N  N  N  43.328  123.736  24.551   3.194   3.193  -0.350  H7   SQP  23  
SQP  H8   H8   H  0  1  N  N  N  44.189  124.288  26.803   4.709   1.271  -0.117  H8   SQP  24  
SQP  H9   H9   H  0  1  N  N  N  46.351  124.791  21.388  -0.568  -0.807  -1.742  H9   SQP  25  
SQP  H10  H10  H  0  1  N  N  N  45.979  125.965  27.051   3.807  -0.998   0.143  H10  SQP  26  
SQP  H11  H11  H  0  1  N  N  N  47.758  128.982  25.879   1.630  -3.658   0.318  H11  SQP  27  
#   #
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
SQP  N    C9   SING  N  N   1  
SQP  C9   C10  DOUB  Y  N   2  
SQP  C9   C8   SING  Y  N   3  
SQP  C10  C11  SING  Y  N   4  
SQP  C8   C7   DOUB  Y  N   5  
SQP  C11  C6   DOUB  Y  N   6  
SQP  C7   C6   SING  Y  N   7  
SQP  C6   C4   SING  N  N   8  
SQP  C5   C4   DOUB  Y  N   9  
SQP  C5   C    SING  Y  N  10  
SQP  C4   C3   SING  Y  N  11  
SQP  C    C1   DOUB  Y  N  12  
SQP  O    C12  DOUB  N  N  13  
SQP  C3   C12  SING  N  N  14  
SQP  C3   C2   DOUB  Y  N  15  
SQP  C12  O1   SING  N  N  16  
SQP  C1   C2   SING  Y  N  17  
SQP  C5   H1   SING  N  N  18  
SQP  C7   H2   SING  N  N  19  
SQP  C8   H3   SING  N  N  20  
SQP  C10  H4   SING  N  N  21  
SQP  N    H5   SING  N  N  22  
SQP  N    H6   SING  N  N  23  
SQP  C    H7   SING  N  N  24  
SQP  C1   H8   SING  N  N  25  
SQP  C11  H9   SING  N  N  26  
SQP  C2   H10  SING  N  N  27  
SQP  O1   H11  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
SQP  InChI             InChI                 1.03   "InChI=1S/C13H11NO2/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(15)16/h1-8H,14H2,(H,15,16)"  
SQP  InChIKey          InChI                 1.03   DHTPJFVSTBGVFV-UHFFFAOYSA-N  
SQP  SMILES_CANONICAL  CACTVS                3.385  "Nc1ccc(cc1)c2ccccc2C(O)=O"  
SQP  SMILES            CACTVS                3.385  "Nc1ccc(cc1)c2ccccc2C(O)=O"  
SQP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(c(c1)c2ccc(cc2)N)C(=O)O"  
SQP  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(c(c1)c2ccc(cc2)N)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          SQP
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "2-(4-aminophenyl)benzoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SQP  "Create component"  2020-03-11  RCSB  
SQP  "Initial release"   2020-07-22  RCSB  
##
