data_GIT
#

_chem_comp.id                                   GIT
_chem_comp.name                                 "[1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H20 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-01-01
_chem_comp.pdbx_modified_date                   2022-01-07
_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                       364.398
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GIT
_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       7TCZ
_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
GIT  C15   C1   C  0  1  N  N  N  19.535  -16.762  -34.010  -3.682  -0.143  -1.195  C15   GIT   1  
GIT  C17   C2   C  0  1  Y  N  N  21.761  -17.327  -35.082  -5.411   1.201   0.018  C17   GIT   2  
GIT  C22   C3   C  0  1  Y  N  N  22.744  -13.467  -30.232   2.818   2.039   0.274  C22   GIT   3  
GIT  C12   C4   C  0  1  N  N  N  18.363  -14.824  -32.896  -1.268  -0.274  -0.895  C12   GIT   4  
GIT  C18   C5   C  0  1  Y  N  N  23.111  -17.613  -34.993  -6.542   1.295   0.807  C18   GIT   5  
GIT  C01   C6   C  0  1  N  N  N  17.750  -14.353  -25.936   2.664  -5.021  -0.660  C01   GIT   6  
GIT  C02   C7   C  0  1  N  N  N  17.569  -14.034  -27.427   2.972  -3.589  -0.307  C02   GIT   7  
GIT  C04   C8   C  0  1  N  N  N  18.189  -14.943  -28.481   2.183  -2.891   0.771  C04   GIT   8  
GIT  C08   C9   C  0  1  Y  N  N  21.580  -13.982  -29.345   2.943   0.624   0.704  C08   GIT   9  
GIT  C09   C10  C  0  1  Y  N  N  20.227  -14.167  -29.689   2.211  -0.437   0.256  C09   GIT  10  
GIT  C10   C11  C  0  1  N  N  N  19.600  -13.875  -31.072   1.112  -0.409  -0.776  C10   GIT  11  
GIT  C16   C12  C  0  1  Y  N  N  21.033  -17.078  -33.926  -4.915  -0.041  -0.334  C16   GIT  12  
GIT  C19   C13  C  0  1  Y  N  N  23.727  -17.653  -33.752  -7.177   0.147   1.244  C19   GIT  13  
GIT  C20   C14  C  0  1  Y  N  N  22.999  -17.408  -32.602  -6.682  -1.094   0.891  C20   GIT  14  
GIT  C21   C15  C  0  1  Y  N  N  21.651  -17.120  -32.688  -5.551  -1.188   0.102  C21   GIT  15  
GIT  C23   C16  C  0  1  Y  N  N  23.635  -12.541  -29.697   1.558   2.602   0.081  C23   GIT  16  
GIT  C24   C17  C  0  1  Y  N  N  24.698  -12.053  -30.454   1.447   3.918  -0.319  C24   GIT  17  
GIT  C25   C18  C  0  1  Y  N  N  24.886  -12.488  -31.759   2.584   4.678  -0.528  C25   GIT  18  
GIT  C26   C19  C  0  1  Y  N  N  24.003  -13.410  -32.310   3.837   4.124  -0.338  C26   GIT  19  
GIT  C27   C20  C  0  1  Y  N  N  22.938  -13.900  -31.546   3.959   2.810   0.067  C27   GIT  20  
GIT  N05   N1   N  0  1  Y  N  N  19.601  -14.619  -28.600   2.671  -1.519   0.924  N05   GIT  21  
GIT  N06   N2   N  0  1  Y  N  N  20.500  -14.729  -27.578   3.611  -1.139   1.717  N06   GIT  22  
GIT  N07   N3   N  0  1  Y  N  N  21.716  -14.333  -28.062   3.805   0.128   1.610  N07   GIT  23  
GIT  N14   N4   N  0  1  N  N  N  19.271  -15.330  -33.913  -2.493  -0.183  -0.340  N14   GIT  24  
GIT  O03   O1   O  0  1  N  N  N  16.963  -13.077  -27.792   3.852  -3.000  -0.888  O03   GIT  25  
GIT  O11   O2   O  0  1  N  N  N  18.741  -14.902  -31.532  -0.174  -0.310  -0.110  O11   GIT  26  
GIT  O13   O3   O  0  1  N  N  N  17.319  -14.362  -33.230  -1.150  -0.324  -2.103  O13   GIT  27  
GIT  H151  H1   H  0  0  N  N  N  19.148  -17.130  -34.972  -3.731  -1.054  -1.792  H151  GIT  28  
GIT  H152  H2   H  0  0  N  N  N  19.017  -17.275  -33.186  -3.627   0.722  -1.855  H152  GIT  29  
GIT  H171  H3   H  0  0  N  N  N  21.275  -17.297  -36.046  -4.917   2.097  -0.327  H171  GIT  30  
GIT  H181  H4   H  0  0  N  N  N  23.684  -17.805  -35.888  -6.929   2.265   1.083  H181  GIT  31  
GIT  H012  H5   H  0  0  N  N  N  17.248  -13.583  -25.332   1.846  -5.381  -0.035  H012  GIT  32  
GIT  H1    H6   H  0  1  N  N  N  17.309  -15.336  -25.715   2.373  -5.082  -1.709  H1    GIT  33  
GIT  H011  H7   H  0  0  N  N  N  18.823  -14.369  -25.692   3.548  -5.635  -0.491  H011  GIT  34  
GIT  H041  H8   H  0  0  N  N  N  17.689  -14.784  -29.448   1.128  -2.873   0.496  H041  GIT  35  
GIT  H042  H9   H  0  0  N  N  N  18.074  -15.994  -28.178   2.303  -3.427   1.713  H042  GIT  36  
GIT  H102  H10  H  0  0  N  N  N  20.412  -13.748  -31.803   1.250   0.452  -1.430  H102  GIT  37  
GIT  H101  H11  H  0  0  N  N  N  19.021  -12.942  -31.002   1.146  -1.324  -1.367  H101  GIT  38  
GIT  H191  H12  H  0  0  N  N  N  24.781  -17.877  -33.683  -8.060   0.221   1.861  H191  GIT  39  
GIT  H201  H13  H  0  0  N  N  N  23.484  -17.442  -31.638  -7.179  -1.990   1.232  H201  GIT  40  
GIT  H211  H14  H  0  0  N  N  N  21.080  -16.928  -31.791  -5.164  -2.158  -0.173  H211  GIT  41  
GIT  H231  H15  H  0  0  N  N  N  23.501  -12.196  -28.682   0.670   2.009   0.244  H231  GIT  42  
GIT  H241  H16  H  0  0  N  N  N  25.379  -11.333  -30.024   0.471   4.356  -0.469  H241  GIT  43  
GIT  H251  H17  H  0  0  N  N  N  25.713  -12.112  -32.343   2.493   5.708  -0.840  H251  GIT  44  
GIT  H261  H18  H  0  0  N  N  N  24.139  -13.748  -33.327   4.721   4.722  -0.503  H261  GIT  45  
GIT  H271  H19  H  0  0  N  N  N  22.259  -14.621  -31.977   4.938   2.378   0.215  H271  GIT  46  
GIT  H141  H20  H  0  0  N  N  N  19.715  -14.696  -34.546  -2.587  -0.143   0.624  H141  GIT  47  
#   #
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
GIT  C17  C18   DOUB  Y  N   1  
GIT  C17  C16   SING  Y  N   2  
GIT  C18  C19   SING  Y  N   3  
GIT  C15  C16   SING  N  N   4  
GIT  C15  N14   SING  N  N   5  
GIT  C16  C21   DOUB  Y  N   6  
GIT  N14  C12   SING  N  N   7  
GIT  C19  C20   DOUB  Y  N   8  
GIT  O13  C12   DOUB  N  N   9  
GIT  C12  O11   SING  N  N  10  
GIT  C21  C20   SING  Y  N  11  
GIT  C26  C25   DOUB  Y  N  12  
GIT  C26  C27   SING  Y  N  13  
GIT  C25  C24   SING  Y  N  14  
GIT  C27  C22   DOUB  Y  N  15  
GIT  O11  C10   SING  N  N  16  
GIT  C10  C09   SING  N  N  17  
GIT  C24  C23   DOUB  Y  N  18  
GIT  C22  C23   SING  Y  N  19  
GIT  C22  C08   SING  N  N  20  
GIT  C09  C08   DOUB  Y  N  21  
GIT  C09  N05   SING  Y  N  22  
GIT  C08  N07   SING  Y  N  23  
GIT  N05  C04   SING  N  N  24  
GIT  N05  N06   SING  Y  N  25  
GIT  C04  C02   SING  N  N  26  
GIT  N07  N06   DOUB  Y  N  27  
GIT  O03  C02   DOUB  N  N  28  
GIT  C02  C01   SING  N  N  29  
GIT  C15  H151  SING  N  N  30  
GIT  C15  H152  SING  N  N  31  
GIT  C17  H171  SING  N  N  32  
GIT  C18  H181  SING  N  N  33  
GIT  C01  H012  SING  N  N  34  
GIT  C01  H1    SING  N  N  35  
GIT  C01  H011  SING  N  N  36  
GIT  C04  H041  SING  N  N  37  
GIT  C04  H042  SING  N  N  38  
GIT  C10  H102  SING  N  N  39  
GIT  C10  H101  SING  N  N  40  
GIT  C19  H191  SING  N  N  41  
GIT  C20  H201  SING  N  N  42  
GIT  C21  H211  SING  N  N  43  
GIT  C23  H231  SING  N  N  44  
GIT  C24  H241  SING  N  N  45  
GIT  C25  H251  SING  N  N  46  
GIT  C26  H261  SING  N  N  47  
GIT  C27  H271  SING  N  N  48  
GIT  N14  H141  SING  N  N  49  
#   #
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
GIT  SMILES            ACDLabs               12.01  "O=C(C)Cn1nnc(c2ccccc2)c1COC(=O)NCc1ccccc1"  
GIT  InChI             InChI                 1.03   "InChI=1S/C20H20N4O3/c1-15(25)13-24-18(19(22-23-24)17-10-6-3-7-11-17)14-27-20(26)21-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,21,26)"  
GIT  InChIKey          InChI                 1.03   WXRQXWFHRZFFIN-UHFFFAOYSA-N  
GIT  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Cn1nnc(c1COC(=O)NCc2ccccc2)c3ccccc3"  
GIT  SMILES            CACTVS                3.385  "CC(=O)Cn1nnc(c1COC(=O)NCc2ccccc2)c3ccccc3"  
GIT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)Cn1c(c(nn1)c2ccccc2)COC(=O)NCc3ccccc3"  
GIT  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)Cn1c(c(nn1)c2ccccc2)COC(=O)NCc3ccccc3"  
#   #
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
GIT  "SYSTEMATIC NAME"  ACDLabs               12.01  "[1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate"  
GIT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[3-(2-oxidanylidenepropyl)-5-phenyl-1,2,3-triazol-4-yl]methyl ~{N}-(phenylmethyl)carbamate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GIT  "Create component"  2022-01-01  RCSB  
GIT  "Initial release"   2022-01-12  RCSB  
##
