data_08G
#

_chem_comp.id                                   08G
_chem_comp.name                                 "1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-phenylethyl]urea"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H17 N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-01
_chem_comp.pdbx_modified_date                   2022-01-28
_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                       311.338
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    08G
_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       7OPM
_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
08G  C12  C1   C  0  1  Y  N  N  40.260   -8.142  24.831   5.653   0.088  -0.336  C12  08G   1  
08G  C13  C2   C  0  1  Y  N  N  39.773   -7.944  23.513   4.197   0.108  -0.249  C13  08G   2  
08G  C14  C3   C  0  1  Y  N  N  39.076   -8.768  22.612   3.191  -0.851  -0.375  C14  08G   3  
08G  C15  C4   C  0  1  N  N  N  38.678  -10.188  22.953   3.553  -2.284  -0.670  C15  08G   4  
08G  C19  C5   C  0  1  Y  N  N  38.622   -9.852  16.750  -5.209  -0.871  -0.857  C19  08G   5  
08G  C20  C6   C  0  1  Y  N  N  39.068  -10.640  15.705  -6.454  -0.348  -1.151  C20  08G   6  
08G  C21  C7   C  0  1  Y  N  N  38.625  -10.386  14.419  -6.846   0.856  -0.596  C21  08G   7  
08G  C22  C8   C  0  1  Y  N  N  37.748   -9.343  14.181  -5.994   1.536   0.253  C22  08G   8  
08G  C01  C9   C  0  1  N  N  N  35.817   -8.169  18.055  -3.055  -1.457   1.686  C01  08G   9  
08G  C02  C10  C  0  1  N  N  S  37.288   -7.941  17.696  -3.003  -0.767   0.321  C02  08G  10  
08G  C04  C11  C  0  1  N  N  N  38.350   -5.961  18.668  -0.712   0.041   0.125  C04  08G  11  
08G  C07  C12  C  0  1  Y  N  N  39.033   -7.109  21.026   1.556   0.739   0.024  C07  08G  12  
08G  C08  C13  C  0  1  Y  N  N  39.712   -6.199  21.829   2.487   1.753   0.166  C08  08G  13  
08G  C09  C14  C  0  1  Y  N  N  40.096   -6.665  23.129   3.839   1.446   0.029  C09  08G  14  
08G  C18  C15  C  0  1  Y  N  N  37.753   -8.799  16.518  -4.358  -0.193  -0.004  C18  08G  15  
08G  C23  C16  C  0  1  Y  N  N  37.308   -8.550  15.230  -4.748   1.013   0.547  C23  08G  16  
08G  N03  N1   N  0  1  N  N  N  37.653   -6.532  17.531  -2.012   0.312   0.357  N03  08G  17  
08G  N06  N2   N  0  1  N  N  N  38.504   -6.964  19.693   0.199   1.034   0.158  N06  08G  18  
08G  N10  N3   N  0  1  Y  N  N  40.748   -6.112  24.181   5.001   2.160   0.099  N10  08G  19  
08G  N11  N4   N  0  1  Y  N  N  40.842   -7.017  25.197   6.081   1.300  -0.128  N11  08G  20  
08G  N17  N5   N  0  1  Y  N  N  38.743   -8.322  21.437   1.929  -0.509  -0.237  N17  08G  21  
08G  O05  O1   O  0  1  N  N  N  38.732   -4.836  18.722  -0.362  -1.098  -0.114  O05  08G  22  
08G  O16  O2   O  0  1  N  N  N  37.751  -10.589  21.987   3.743  -2.990   0.558  O16  08G  23  
08G  H1   H1   H  0  1  N  N  N  40.171   -9.042  25.421   6.267  -0.779  -0.534  H1   08G  24  
08G  H2   H2   H  0  1  N  N  N  38.222  -10.224  23.954   2.749  -2.752  -1.238  H2   08G  25  
08G  H3   H3   H  0  1  N  N  N  39.560  -10.845  22.928   4.474  -2.313  -1.253  H3   08G  26  
08G  H4   H4   H  0  1  N  N  N  38.954  -10.060  17.756  -4.902  -1.811  -1.291  H4   08G  27  
08G  H5   H5   H  0  1  N  N  N  39.758  -11.449  15.892  -7.120  -0.879  -1.814  H5   08G  28  
08G  H6   H6   H  0  1  N  N  N  38.964  -11.003  13.600  -7.819   1.265  -0.826  H6   08G  29  
08G  H7   H7   H  0  1  N  N  N  37.405   -9.146  13.176  -6.300   2.477   0.686  H7   08G  30  
08G  H8   H8   H  0  1  N  N  N  35.543   -7.527  18.905  -2.075  -1.872   1.921  H8   08G  31  
08G  H9   H9   H  0  1  N  N  N  35.186   -7.920  17.189  -3.335  -0.731   2.449  H9   08G  32  
08G  H10  H10  H  0  1  N  N  N  35.666   -9.224  18.328  -3.792  -2.259   1.659  H10  08G  33  
08G  H11  H11  H  0  1  N  N  N  37.859   -8.304  18.564  -2.723  -1.492  -0.443  H11  08G  34  
08G  H12  H12  H  0  1  N  N  N  39.937   -5.198  21.492   2.171   2.763   0.378  H12  08G  35  
08G  H13  H13  H  0  1  N  N  N  36.619   -7.739  15.043  -4.082   1.545   1.210  H13  08G  36  
08G  H14  H14  H  0  1  N  N  N  37.440   -6.009  16.706  -2.292   1.221   0.548  H14  08G  37  
08G  H15  H15  H  0  1  N  N  N  38.123   -7.834  19.380  -0.089   1.953   0.275  H15  08G  38  
08G  H16  H16  H  0  1  N  N  N  41.107   -5.179  24.208   5.067   3.111   0.277  H16  08G  39  
08G  H17  H17  H  0  1  N  N  N  37.473  -11.480  22.165   3.979  -3.921   0.444  H17  08G  40  
#   #
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
08G  C22  C21  DOUB  Y  N   1  
08G  C22  C23  SING  Y  N   2  
08G  C21  C20  SING  Y  N   3  
08G  C23  C18  DOUB  Y  N   4  
08G  C20  C19  DOUB  Y  N   5  
08G  C18  C19  SING  Y  N   6  
08G  C18  C02  SING  N  N   7  
08G  N03  C02  SING  N  N   8  
08G  N03  C04  SING  N  N   9  
08G  C02  C01  SING  N  N  10  
08G  C04  O05  DOUB  N  N  11  
08G  C04  N06  SING  N  N  12  
08G  N06  C07  SING  N  N  13  
08G  C07  N17  SING  Y  N  14  
08G  C07  C08  DOUB  Y  N  15  
08G  N17  C14  DOUB  Y  N  16  
08G  C08  C09  SING  Y  N  17  
08G  O16  C15  SING  N  N  18  
08G  C14  C15  SING  N  N  19  
08G  C14  C13  SING  Y  N  20  
08G  C09  C13  DOUB  Y  N  21  
08G  C09  N10  SING  Y  N  22  
08G  C13  C12  SING  Y  N  23  
08G  N10  N11  SING  Y  N  24  
08G  C12  N11  DOUB  Y  N  25  
08G  C12  H1   SING  N  N  26  
08G  C15  H2   SING  N  N  27  
08G  C15  H3   SING  N  N  28  
08G  C19  H4   SING  N  N  29  
08G  C20  H5   SING  N  N  30  
08G  C21  H6   SING  N  N  31  
08G  C22  H7   SING  N  N  32  
08G  C01  H8   SING  N  N  33  
08G  C01  H9   SING  N  N  34  
08G  C01  H10  SING  N  N  35  
08G  C02  H11  SING  N  N  36  
08G  C08  H12  SING  N  N  37  
08G  C23  H13  SING  N  N  38  
08G  N03  H14  SING  N  N  39  
08G  N06  H15  SING  N  N  40  
08G  N10  H16  SING  N  N  41  
08G  O16  H17  SING  N  N  42  
#   #
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
08G  InChI             InChI                 1.03   "InChI=1S/C16H17N5O2/c1-10(11-5-3-2-4-6-11)18-16(23)20-15-7-13-12(8-17-21-13)14(9-22)19-15/h2-8,10,22H,9H2,1H3,(H,17,21)(H2,18,19,20,23)/t10-/m0/s1"  
08G  InChIKey          InChI                 1.03   RAXZSEGXMBWYQK-JTQLQIEISA-N  
08G  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c3ccccc3"  
08G  SMILES            CACTVS                3.385  "C[CH](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c3ccccc3"  
08G  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](c1ccccc1)NC(=O)Nc2cc3c(cn[nH]3)c(n2)CO"  
08G  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(c1ccccc1)NC(=O)Nc2cc3c(cn[nH]3)c(n2)CO"  
#
_pdbx_chem_comp_identifier.comp_id          08G
_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       "1-[4-(hydroxymethyl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1~{S})-1-phenylethyl]urea"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
08G  "Create component"  2021-06-01  PDBE  
08G  "Initial release"   2022-02-02  RCSB  
##
