data_O6A
#

_chem_comp.id                                   O6A
_chem_comp.name                                 "N-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H24 N4 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-12
_chem_comp.pdbx_modified_date                   2020-01-10
_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                       404.483
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O6A
_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       6PAF
_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
O6A  C27  C1   C  0  1  N  N  N  18.236   -1.674  -16.248   -1.048   0.045  -0.382  C27  O6A   1  
O6A  C29  C2   C  0  1  N  N  N  17.325   -0.573  -15.667   -0.319  -0.921  -1.319  C29  O6A   2  
O6A  C12  C3   C  0  1  Y  N  N  20.500    2.993  -16.154    4.438  -0.407   0.146  C12  O6A   3  
O6A  C24  C4   C  0  1  N  N  N  18.920   -1.273  -17.557   -0.477  -0.084   1.032  C24  O6A   4  
O6A  C32  C5   C  0  1  N  N  N  18.137    0.711  -15.525    1.168  -0.557  -1.364  C32  O6A   5  
O6A  N01  N1   N  0  1  N  N  N  25.152    4.162  -14.253    9.068   1.340  -0.168  N01  O6A   6  
O6A  C04  C6   C  0  1  N  N  N  23.941    3.675  -13.601    7.847   2.081  -0.511  C04  O6A   7  
O6A  C07  C7   C  0  1  Y  N  N  22.730    3.476  -14.540    6.644   1.203  -0.279  C07  O6A   8  
O6A  C08  C8   C  0  1  Y  N  N  22.891    2.868  -15.798    6.166   0.403  -1.299  C08  O6A   9  
O6A  C10  C9   C  0  1  Y  N  N  21.775    2.628  -16.602    5.063  -0.403  -1.087  C10  O6A  10  
O6A  C13  C10  C  0  1  Y  N  N  20.339    3.557  -14.897    4.916   0.394   1.166  C13  O6A  11  
O6A  C15  C11  C  0  1  Y  N  N  21.448    3.796  -14.087    6.019   1.199   0.954  C15  O6A  12  
O6A  S17  S1   S  0  1  N  N  N  19.080    2.573  -17.115    3.027  -1.428   0.415  S17  O6A  13  
O6A  O18  O1   O  0  1  N  N  N  19.324    2.799  -18.546    3.109  -2.484  -0.534  O18  O6A  14  
O6A  O19  O2   O  0  1  N  N  N  17.930    3.428  -16.842    2.951  -1.647   1.817  O19  O6A  15  
O6A  N20  N2   N  0  1  N  N  N  18.686    0.994  -16.865    1.692  -0.537   0.008  N20  O6A  16  
O6A  C21  C12  C  0  1  N  N  N  19.664    0.028  -17.406    1.009   0.289   1.013  C21  O6A  17  
O6A  N35  N3   N  0  1  N  N  N  17.381   -2.734  -16.681   -2.477  -0.280  -0.362  N35  O6A  18  
O6A  C37  C13  C  0  1  N  N  N  17.091   -3.801  -15.766   -3.380   0.670  -0.048  C37  O6A  19  
O6A  O38  O3   O  0  1  N  N  N  17.537   -3.893  -14.682   -3.009   1.796   0.219  O38  O6A  20  
O6A  C39  C14  C  0  1  Y  N  N  16.191   -4.768  -16.452   -4.826   0.341  -0.027  C39  O6A  21  
O6A  C40  C15  C  0  1  Y  N  N  16.045   -6.099  -16.171   -5.899   1.223   0.282  C40  O6A  22  
O6A  C42  C16  C  0  1  Y  N  N  15.137   -6.586  -17.084   -7.002   0.449   0.161  C42  O6A  23  
O6A  O43  O4   O  0  1  Y  N  N  14.767   -5.605  -17.870   -6.577  -0.774  -0.189  O43  O6A  24  
O6A  N44  N4   N  0  1  Y  N  N  15.407   -4.483  -17.498   -5.373  -0.818  -0.295  N44  O6A  25  
O6A  C45  C17  C  0  1  N  N  N  14.588   -7.940  -17.163   -8.430   0.877   0.378  C45  O6A  26  
O6A  C47  C18  C  0  1  N  N  N  14.128   -8.768  -16.007   -9.502  -0.215   0.382  C47  O6A  27  
O6A  C50  C19  C  0  1  N  N  N  15.328   -9.202  -16.795   -9.394   0.746  -0.803  C50  O6A  28  
O6A  H1   H1   H  0  1  N  N  N  18.974   -2.005  -15.503   -0.913   1.066  -0.737  H1   O6A  29  
O6A  H2   H2   H  0  1  N  N  N  16.475   -0.400  -16.344   -0.433  -1.941  -0.951  H2   O6A  30  
O6A  H3   H3   H  0  1  N  N  N  16.951   -0.885  -14.681   -0.743  -0.845  -2.321  H3   O6A  31  
O6A  H4   H4   H  0  1  N  N  N  18.157   -1.161  -18.341   -1.012   0.587   1.703  H4   O6A  32  
O6A  H5   H5   H  0  1  N  N  N  19.630   -2.061  -17.847   -0.589  -1.112   1.377  H5   O6A  33  
O6A  H6   H6   H  0  1  N  N  N  18.952    0.570  -14.800    1.708  -1.300  -1.951  H6   O6A  34  
O6A  H7   H7   H  0  1  N  N  N  17.491    1.537  -15.194    1.290   0.426  -1.819  H7   O6A  35  
O6A  H8   H8   H  0  1  N  N  N  25.880    4.261  -13.574    9.889   1.908  -0.315  H8   O6A  36  
O6A  H9   H9   H  0  1  N  N  N  25.438    3.510  -14.955    9.030   0.999   0.781  H9   O6A  37  
O6A  H11  H11  H  0  1  N  N  N  23.656    4.400  -12.825    7.773   2.970   0.115  H11  O6A  38  
O6A  H12  H12  H  0  1  N  N  N  24.172    2.707  -13.131    7.884   2.377  -1.559  H12  O6A  39  
O6A  H13  H13  H  0  1  N  N  N  23.876    2.587  -16.141    6.655   0.405  -2.262  H13  O6A  40  
O6A  H14  H14  H  0  1  N  N  N  21.895    2.161  -17.568    4.690  -1.029  -1.884  H14  O6A  41  
O6A  H15  H15  H  0  1  N  N  N  19.351    3.812  -14.544    4.427   0.391   2.129  H15  O6A  42  
O6A  H16  H16  H  0  1  N  N  N  21.316    4.230  -13.107    6.393   1.824   1.751  H16  O6A  43  
O6A  H17  H17  H  0  1  N  N  N  20.508   -0.092  -16.710    1.118   1.343   0.755  H17  O6A  44  
O6A  H18  H18  H  0  1  N  N  N  20.039    0.370  -18.382    1.445   0.105   1.995  H18  O6A  45  
O6A  H19  H19  H  0  1  N  N  N  16.993   -2.732  -17.603   -2.773  -1.179  -0.574  H19  O6A  46  
O6A  H20  H20  H  0  1  N  N  N  16.542   -6.656  -15.390   -5.845   2.268   0.550  H20  O6A  47  
O6A  H21  H21  H  0  1  N  N  N  13.953   -8.084  -18.050   -8.570   1.723   1.050  H21  O6A  48  
O6A  H22  H22  H  0  1  N  N  N  14.252   -8.394  -14.980   -9.174  -1.243   0.228  H22  O6A  49  
O6A  H23  H23  H  0  1  N  N  N  13.189   -9.337  -16.079  -10.347  -0.088   1.059  H23  O6A  50  
O6A  H24  H24  H  0  1  N  N  N  15.269  -10.086  -17.447  -10.169   1.506  -0.907  H24  O6A  51  
O6A  H25  H25  H  0  1  N  N  N  16.332   -9.142  -16.349   -8.995   0.350  -1.737  H25  O6A  52  
#   #
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
O6A  O18  S17  DOUB  N  N   1  
O6A  O43  N44  SING  Y  N   2  
O6A  O43  C42  SING  Y  N   3  
O6A  C24  C21  SING  N  N   4  
O6A  C24  C27  SING  N  N   5  
O6A  N44  C39  DOUB  Y  N   6  
O6A  C21  N20  SING  N  N   7  
O6A  C45  C42  SING  N  N   8  
O6A  C45  C50  SING  N  N   9  
O6A  C45  C47  SING  N  N  10  
O6A  S17  N20  SING  N  N  11  
O6A  S17  O19  DOUB  N  N  12  
O6A  S17  C12  SING  N  N  13  
O6A  C42  C40  DOUB  Y  N  14  
O6A  N20  C32  SING  N  N  15  
O6A  C50  C47  SING  N  N  16  
O6A  N35  C27  SING  N  N  17  
O6A  N35  C37  SING  N  N  18  
O6A  C10  C12  DOUB  Y  N  19  
O6A  C10  C08  SING  Y  N  20  
O6A  C39  C40  SING  Y  N  21  
O6A  C39  C37  SING  N  N  22  
O6A  C27  C29  SING  N  N  23  
O6A  C12  C13  SING  Y  N  24  
O6A  C08  C07  DOUB  Y  N  25  
O6A  C37  O38  DOUB  N  N  26  
O6A  C29  C32  SING  N  N  27  
O6A  C13  C15  DOUB  Y  N  28  
O6A  C07  C15  SING  Y  N  29  
O6A  C07  C04  SING  N  N  30  
O6A  N01  C04  SING  N  N  31  
O6A  C27  H1   SING  N  N  32  
O6A  C29  H2   SING  N  N  33  
O6A  C29  H3   SING  N  N  34  
O6A  C24  H4   SING  N  N  35  
O6A  C24  H5   SING  N  N  36  
O6A  C32  H6   SING  N  N  37  
O6A  C32  H7   SING  N  N  38  
O6A  N01  H8   SING  N  N  39  
O6A  N01  H9   SING  N  N  40  
O6A  C04  H11  SING  N  N  41  
O6A  C04  H12  SING  N  N  42  
O6A  C08  H13  SING  N  N  43  
O6A  C10  H14  SING  N  N  44  
O6A  C13  H15  SING  N  N  45  
O6A  C15  H16  SING  N  N  46  
O6A  C21  H17  SING  N  N  47  
O6A  C21  H18  SING  N  N  48  
O6A  N35  H19  SING  N  N  49  
O6A  C40  H20  SING  N  N  50  
O6A  C45  H21  SING  N  N  51  
O6A  C47  H22  SING  N  N  52  
O6A  C47  H23  SING  N  N  53  
O6A  C50  H24  SING  N  N  54  
O6A  C50  H25  SING  N  N  55  
#   #
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
O6A  SMILES            ACDLabs               12.01  "C2(CCN(S(c1ccc(CN)cc1)(=O)=O)CC2)NC(=O)c3cc(on3)C4CC4"  
O6A  InChI             InChI                 1.03   "InChI=1S/C19H24N4O4S/c20-12-13-1-5-16(6-2-13)28(25,26)23-9-7-15(8-10-23)21-19(24)17-11-18(27-22-17)14-3-4-14/h1-2,5-6,11,14-15H,3-4,7-10,12,20H2,(H,21,24)"  
O6A  InChIKey          InChI                 1.03   VYWACYQGNDEUMV-UHFFFAOYSA-N  
O6A  SMILES_CANONICAL  CACTVS                3.385  "NCc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)NC(=O)c3cc(on3)C4CC4"  
O6A  SMILES            CACTVS                3.385  "NCc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)NC(=O)c3cc(on3)C4CC4"  
O6A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1CN)S(=O)(=O)N2CCC(CC2)NC(=O)c3cc(on3)C4CC4"  
O6A  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1CN)S(=O)(=O)N2CCC(CC2)NC(=O)c3cc(on3)C4CC4"  
#   #
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
O6A  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide"  
O6A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[1-[4-(aminomethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O6A  "Create component"  2019-06-12  RCSB  
O6A  "Initial release"   2020-01-15  RCSB  
##
