data_R4P
#

_chem_comp.id                                   R4P
_chem_comp.name                                 "1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H17 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-30
_chem_comp.pdbx_modified_date                   2020-10-30
_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                       343.379
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R4P
_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       6VND
_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
R4P  C1   C1   C  0  1  Y  N  N  34.141  15.125   3.599   3.246   0.794  -0.121  C1   R4P   1  
R4P  C13  C2   C  0  1  Y  N  N  34.561  15.124   1.244   3.066  -1.601   0.278  C13  R4P   2  
R4P  C14  C3   C  0  1  N  N  N  35.571  18.095   3.055   6.353  -0.047  -0.049  C14  R4P   3  
R4P  C15  C4   C  0  1  Y  N  N  33.988  13.859   1.254   1.672  -1.484   0.288  C15  R4P   4  
R4P  C17  C5   C  0  1  Y  N  N  33.002  11.956   2.167  -0.402  -0.130   0.103  C17  R4P   5  
R4P  C19  C6   C  0  1  Y  N  N  31.888  10.362   0.725  -2.379   1.219  -0.089  C19  R4P   6  
R4P  N    N1   N  0  1  Y  N  N  35.108  15.863   0.209   3.904  -2.653   0.438  N    R4P   7  
R4P  C    C7   C  0  1  N  N  N  34.170  15.724   4.965   4.072   1.997  -0.330  C    R4P   8  
R4P  O    O1   O  0  1  N  N  N  33.828  15.022   5.923   3.732   3.160   0.260  O    R4P   9  
R4P  C12  C8   C  0  1  Y  N  N  34.649  15.783   2.440   3.856  -0.457   0.073  C12  R4P  10  
R4P  C16  C9   C  0  1  Y  N  N  33.479  13.238   2.382   1.077  -0.245   0.091  C16  R4P  11  
R4P  C18  C10  C  0  1  Y  N  N  32.323  11.658   0.992  -1.006   1.111  -0.100  C18  R4P  12  
R4P  C1A  C11  C  0  1  Y  N  N  32.130   9.343   1.650  -3.166   0.087   0.126  C1A  R4P  13  
R4P  C1B  C12  C  0  1  Y  N  N  31.823   8.006   1.360  -4.644   0.203   0.138  C1B  R4P  14  
R4P  C1C  C13  C  0  1  Y  N  N  32.246   7.610   0.083  -5.263   1.181   0.914  C1C  R4P  15  
R4P  C1D  C14  C  0  1  Y  N  N  32.120   6.314  -0.387  -6.639   1.284   0.921  C1D  R4P  16  
R4P  C1E  C15  C  0  1  Y  N  N  31.602   5.346   0.440  -7.404   0.419   0.159  C1E  R4P  17  
R4P  C1F  C16  C  0  1  Y  N  N  31.215   5.706   1.720  -6.795  -0.553  -0.613  C1F  R4P  18  
R4P  C1G  C17  C  0  1  Y  N  N  31.340   7.010   2.204  -5.420  -0.662  -0.632  C1G  R4P  19  
R4P  C1H  C18  C  0  1  N  N  N  30.864   7.283   3.629  -4.757  -1.719  -1.479  C1H  R4P  20  
R4P  C1I  C19  C  0  1  Y  N  N  32.870   9.645   2.803  -2.562  -1.154   0.323  C1I  R4P  21  
R4P  C1K  C20  C  0  1  Y  N  N  33.569  13.867   3.599   1.859   0.893  -0.108  C1K  R4P  22  
R4P  C1L  C21  C  0  1  Y  N  N  33.300  10.943   3.076  -1.189  -1.262   0.312  C1L  R4P  23  
R4P  N1   N2   N  0  1  Y  N  N  35.528  17.039   0.780   5.127  -2.262   0.343  N1   R4P  24  
R4P  N12  N3   N  0  1  Y  N  N  35.250  16.974   2.156   5.158  -0.879   0.114  N12  R4P  25  
R4P  O1   O2   O  0  1  N  N  N  34.527  16.872   5.183   5.060   1.940  -1.036  O1   R4P  26  
R4P  H1   H1   H  0  1  N  N  N  36.029  18.911   2.476   6.564   0.081  -1.110  H1   R4P  27  
R4P  H2   H2   H  0  1  N  N  N  34.649  18.457   3.533   6.181   0.928   0.408  H2   R4P  28  
R4P  H3   H3   H  0  1  N  N  N  36.275  17.755   3.828   7.201  -0.530   0.435  H3   R4P  29  
R4P  H4   H4   H  0  1  N  N  N  33.936  13.323   0.318   1.058  -2.358   0.445  H4   R4P  30  
R4P  H5   H5   H  0  1  N  N  N  31.365  10.145  -0.195  -2.847   2.179  -0.246  H5   R4P  31  
R4P  H6   H6   H  0  1  N  N  N  33.904  15.523   6.726   4.305   3.921   0.093  H6   R4P  32  
R4P  H7   H7   H  0  1  N  N  N  32.130  12.443   0.275  -0.397   1.987  -0.266  H7   R4P  33  
R4P  H8   H8   H  0  1  N  N  N  32.691   8.351  -0.564  -4.667   1.857   1.510  H8   R4P  34  
R4P  H9   H9   H  0  1  N  N  N  32.425   6.066  -1.393  -7.120   2.042   1.522  H9   R4P  35  
R4P  H10  H10  H  0  1  N  N  N  31.499   4.326   0.099  -8.481   0.504   0.167  H10  R4P  36  
R4P  H11  H11  H  0  1  N  N  N  30.800   4.949   2.369  -7.398  -1.226  -1.206  H11  R4P  37  
R4P  H12  H12  H  0  1  N  N  N  29.796   7.547   3.615  -4.644  -2.633  -0.896  H12  R4P  38  
R4P  H13  H13  H  0  1  N  N  N  31.011   6.382   4.243  -5.373  -1.921  -2.355  H13  R4P  39  
R4P  H14  H14  H  0  1  N  N  N  31.442   8.116   4.055  -3.776  -1.367  -1.798  H14  R4P  40  
R4P  H15  H15  H  0  1  N  N  N  33.112   8.853   3.496  -3.171  -2.031   0.489  H15  R4P  41  
R4P  H16  H16  H  0  1  N  N  N  33.212  13.404   4.507   1.385   1.853  -0.252  H16  R4P  42  
R4P  H17  H17  H  0  1  N  N  N  33.855  11.160   3.977  -0.721  -2.223   0.465  H17  R4P  43  
#   #
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
R4P  C1D  C1C  DOUB  Y  N   1  
R4P  C1D  C1E  SING  Y  N   2  
R4P  C1C  C1B  SING  Y  N   3  
R4P  N    N1   DOUB  Y  N   4  
R4P  N    C13  SING  Y  N   5  
R4P  C1E  C1F  DOUB  Y  N   6  
R4P  C19  C18  DOUB  Y  N   7  
R4P  C19  C1A  SING  Y  N   8  
R4P  N1   N12  SING  Y  N   9  
R4P  C18  C17  SING  Y  N  10  
R4P  C13  C15  DOUB  Y  N  11  
R4P  C13  C12  SING  Y  N  12  
R4P  C15  C16  SING  Y  N  13  
R4P  C1B  C1A  SING  N  N  14  
R4P  C1B  C1G  DOUB  Y  N  15  
R4P  C1A  C1I  DOUB  Y  N  16  
R4P  C1F  C1G  SING  Y  N  17  
R4P  N12  C12  SING  Y  N  18  
R4P  N12  C14  SING  N  N  19  
R4P  C17  C16  SING  N  N  20  
R4P  C17  C1L  DOUB  Y  N  21  
R4P  C1G  C1H  SING  N  N  22  
R4P  C16  C1K  DOUB  Y  N  23  
R4P  C12  C1   DOUB  Y  N  24  
R4P  C1I  C1L  SING  Y  N  25  
R4P  C1   C1K  SING  Y  N  26  
R4P  C1   C    SING  N  N  27  
R4P  C    O1   DOUB  N  N  28  
R4P  C    O    SING  N  N  29  
R4P  C14  H1   SING  N  N  30  
R4P  C14  H2   SING  N  N  31  
R4P  C14  H3   SING  N  N  32  
R4P  C15  H4   SING  N  N  33  
R4P  C19  H5   SING  N  N  34  
R4P  O    H6   SING  N  N  35  
R4P  C18  H7   SING  N  N  36  
R4P  C1C  H8   SING  N  N  37  
R4P  C1D  H9   SING  N  N  38  
R4P  C1E  H10  SING  N  N  39  
R4P  C1F  H11  SING  N  N  40  
R4P  C1H  H12  SING  N  N  41  
R4P  C1H  H13  SING  N  N  42  
R4P  C1H  H14  SING  N  N  43  
R4P  C1I  H15  SING  N  N  44  
R4P  C1K  H16  SING  N  N  45  
R4P  C1L  H17  SING  N  N  46  
#   #
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
R4P  SMILES            ACDLabs               12.01  "c1(cc(cc2c1n(C)nn2)c3ccc(cc3)c4c(cccc4)C)C(=O)O"  
R4P  InChI             InChI                 1.03   "InChI=1S/C21H17N3O2/c1-13-5-3-4-6-17(13)15-9-7-14(8-10-15)16-11-18(21(25)26)20-19(12-16)22-23-24(20)2/h3-12H,1-2H3,(H,25,26)"  
R4P  InChIKey          InChI                 1.03   GSBZRCGZLMBSNY-UHFFFAOYSA-N  
R4P  SMILES_CANONICAL  CACTVS                3.385  "Cn1nnc2cc(cc(C(O)=O)c12)c3ccc(cc3)c4ccccc4C"  
R4P  SMILES            CACTVS                3.385  "Cn1nnc2cc(cc(C(O)=O)c12)c3ccc(cc3)c4ccccc4C"  
R4P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccccc1c2ccc(cc2)c3cc(c4c(c3)nnn4C)C(=O)O"  
R4P  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccccc1c2ccc(cc2)c3cc(c4c(c3)nnn4C)C(=O)O"  
#   #
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
R4P  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid"  
R4P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic 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
R4P  "Create component"  2020-01-30  RCSB  
R4P  "Initial release"   2020-11-04  RCSB  
##
