data_UVT
#

_chem_comp.id                                   UVT
_chem_comp.name                                 "4-[(2~{S})-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H15 N O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-23
_chem_comp.pdbx_modified_date                   2021-06-04
_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                       253.317
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UVT
_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       7NYG
_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
UVT  C01  C1   C  0  1  N  N  N  28.165  21.281   0.585  -3.240   0.659  -1.732  C01  UVT   1  
UVT  C02  C2   C  0  1  N  N  S  27.045  20.714  -0.169  -2.407   1.208  -0.571  C02  UVT   2  
UVT  C03  C3   C  0  1  N  N  N  27.357  19.302  -0.733  -3.292   2.081   0.343  C03  UVT   3  
UVT  C04  C4   C  0  1  N  N  N  26.841  18.463   0.118  -3.687   1.103   1.481  C04  UVT   4  
UVT  C05  C5   C  0  1  N  N  N  25.575  19.201   0.847  -2.398   0.255   1.623  C05  UVT   5  
UVT  C09  C6   C  0  1  Y  N  N  23.687  21.589  -0.585   0.749  -0.597  -0.069  C09  UVT   6  
UVT  C10  C7   C  0  1  Y  N  N  24.074  22.398  -1.688   1.405  -0.870   1.119  C10  UVT   7  
UVT  C11  C8   C  0  1  Y  N  N  23.330  22.274  -2.904   2.709  -0.460   1.300  C11  UVT   8  
UVT  C12  C9   C  0  1  Y  N  N  22.254  21.354  -2.971   3.368   0.233   0.280  C12  UVT   9  
UVT  C13  C10  C  0  1  Y  N  N  21.883  20.560  -1.885   2.698   0.504  -0.917  C13  UVT  10  
UVT  C14  C11  C  0  1  Y  N  N  22.632  20.675  -0.653   1.396   0.083  -1.085  C14  UVT  11  
UVT  C15  C12  C  0  1  N  N  N  21.434  21.188  -4.194   4.760   0.674   0.466  C15  UVT  12  
UVT  N06  N1   N  0  1  N  N  N  25.765  20.496   0.712  -1.896   0.098   0.246  N06  UVT  13  
UVT  O08  O1   O  0  1  N  N  N  23.621  21.419   2.081  -1.125  -1.219  -1.694  O08  UVT  14  
UVT  O16  O2   O  0  1  N  N  N  25.048  23.061   1.217  -1.115  -2.216   0.598  O16  UVT  15  
UVT  S07  S1   S  0  1  N  N  N  24.579  21.672   0.987  -0.918  -1.125  -0.291  S07  UVT  16  
UVT  O1   O3   O  0  1  N  Y  N  21.888  21.906  -5.334   5.329   1.275  -0.421  O1   UVT  17  
UVT  H1   H1   H  0  1  N  N  N  27.889  22.278   0.959  -4.079   0.087  -1.337  H1   UVT  18  
UVT  H2   H2   H  0  1  N  N  N  28.405  20.624   1.434  -3.615   1.487  -2.333  H2   UVT  19  
UVT  H3   H3   H  0  1  N  N  N  29.043  21.367  -0.072  -2.618   0.013  -2.351  H3   UVT  20  
UVT  H4   H4   H  0  1  N  N  N  26.783  21.378  -1.006  -1.575   1.797  -0.958  H4   UVT  21  
UVT  H5   H5   H  0  1  N  N  N  26.898  19.174  -1.724  -2.725   2.924   0.738  H5   UVT  22  
UVT  H6   H6   H  0  1  N  N  N  28.444  19.151  -0.810  -4.176   2.427  -0.192  H6   UVT  23  
UVT  H7   H7   H  0  1  N  N  N  26.495  17.561  -0.409  -3.903   1.643   2.403  H7   UVT  24  
UVT  H8   H8   H  0  1  N  N  N  27.594  18.183   0.870  -4.533   0.482   1.186  H8   UVT  25  
UVT  H9   H9   H  0  1  N  N  N  24.633  18.903   0.364  -1.665   0.778   2.237  H9   UVT  26  
UVT  H10  H10  H  0  1  N  N  N  25.541  18.932   1.913  -2.630  -0.718   2.057  H10  UVT  27  
UVT  H11  H11  H  0  1  N  N  N  24.904  23.085  -1.611   0.894  -1.405   1.906  H11  UVT  28  
UVT  H12  H12  H  0  1  N  N  N  23.586  22.876  -3.763   3.219  -0.673   2.228  H12  UVT  29  
UVT  H13  H13  H  0  1  N  N  N  21.053  19.873  -1.963   3.201   1.039  -1.710  H13  UVT  30  
UVT  H14  H14  H  0  1  N  N  N  22.380  20.064   0.201   0.878   0.292  -2.010  H14  UVT  31  
UVT  H15  H15  H  0  1  N  N  N  20.552  20.565  -4.218   5.274   0.464   1.391  H15  UVT  32  
#   #
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
UVT  C15  C12  SING  N  N   1  
UVT  C12  C11  DOUB  Y  N   2  
UVT  C12  C13  SING  Y  N   3  
UVT  C11  C10  SING  Y  N   4  
UVT  C13  C14  DOUB  Y  N   5  
UVT  C10  C09  DOUB  Y  N   6  
UVT  C03  C02  SING  N  N   7  
UVT  C03  C04  SING  N  N   8  
UVT  C14  C09  SING  Y  N   9  
UVT  C09  S07  SING  N  N  10  
UVT  C02  C01  SING  N  N  11  
UVT  C02  N06  SING  N  N  12  
UVT  C04  C05  SING  N  N  13  
UVT  N06  C05  SING  N  N  14  
UVT  N06  S07  SING  N  N  15  
UVT  S07  O16  DOUB  N  N  16  
UVT  S07  O08  DOUB  N  N  17  
UVT  C15  O1   DOUB  N  N  18  
UVT  C01  H1   SING  N  N  19  
UVT  C01  H2   SING  N  N  20  
UVT  C01  H3   SING  N  N  21  
UVT  C02  H4   SING  N  N  22  
UVT  C03  H5   SING  N  N  23  
UVT  C03  H6   SING  N  N  24  
UVT  C04  H7   SING  N  N  25  
UVT  C04  H8   SING  N  N  26  
UVT  C05  H9   SING  N  N  27  
UVT  C05  H10  SING  N  N  28  
UVT  C10  H11  SING  N  N  29  
UVT  C11  H12  SING  N  N  30  
UVT  C13  H13  SING  N  N  31  
UVT  C14  H14  SING  N  N  32  
UVT  C15  H15  SING  N  N  33  
#   #
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
UVT  InChI             InChI                 1.03   "InChI=1S/C12H15NO3S/c1-10-3-2-8-13(10)17(15,16)12-6-4-11(9-14)5-7-12/h4-7,9-10H,2-3,8H2,1H3/t10-/m0/s1"  
UVT  InChIKey          InChI                 1.03   SUVLDBQTTBXTBR-JTQLQIEISA-N  
UVT  SMILES_CANONICAL  CACTVS                3.385  "C[C@H]1CCCN1[S](=O)(=O)c2ccc(C=O)cc2"  
UVT  SMILES            CACTVS                3.385  "C[CH]1CCCN1[S](=O)(=O)c2ccc(C=O)cc2"  
UVT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H]1CCCN1S(=O)(=O)c2ccc(cc2)C=O"  
UVT  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CCCN1S(=O)(=O)c2ccc(cc2)C=O"  
#
_pdbx_chem_comp_identifier.comp_id          UVT
_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-[(2~{S})-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UVT  "Create component"  2021-03-23  PDBE  
UVT  "Initial release"   2021-06-09  RCSB  
##
