data_PJP
#

_chem_comp.id                                   PJP
_chem_comp.name                                 "N,N-diethyl-4-methylbenzene-1-sulfonamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H17 N O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-12
_chem_comp.pdbx_modified_date                   2020-10-02
_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                       227.323
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PJP
_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       5QTK
_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
PJP  C1   C1   C  0  1  N  N  N   6.371   3.257   -8.024  -1.148   2.626   0.797  C1   PJP   1  
PJP  C2   C2   C  0  1  N  N  N   7.226   4.517   -8.323  -2.174   1.749   0.075  C2   PJP   2  
PJP  C11  C3   C  0  1  Y  N  N   9.487   8.688   -8.369   2.807   0.907  -0.497  C11  PJP   3  
PJP  C12  C4   C  0  1  Y  N  N   8.290   9.313   -8.734   3.398  -0.006   0.356  C12  PJP   4  
PJP  C13  C5   C  0  1  Y  N  N   7.359   8.613   -9.508   2.662  -1.067   0.850  C13  PJP   5  
PJP  C14  C6   C  0  1  Y  N  N   7.625   7.302   -9.912   1.336  -1.215   0.491  C14  PJP   6  
PJP  C15  C7   C  0  1  N  N  N   7.998  10.752   -8.292   4.845   0.154   0.747  C15  PJP   7  
PJP  C10  C8   C  0  1  Y  N  N   9.752   7.376   -8.773   1.479   0.763  -0.851  C10  PJP   8  
PJP  C4   C9   C  0  1  N  N  N   9.634   4.097   -7.622  -2.327  -0.343   1.502  C4   PJP   9  
PJP  C5   C10  C  0  1  N  N  N   9.361   2.801   -6.820  -3.750  -0.857   1.270  C5   PJP  10  
PJP  C9   C11  C  0  1  Y  N  N   8.820   6.678   -9.545   0.745  -0.301  -0.361  C9   PJP  11  
PJP  N3   N1   N  0  1  N  N  N   8.624   4.198   -8.705  -1.851   0.337   0.296  N3   PJP  12  
PJP  O7   O1   O  0  1  N  N  N   8.283   4.695  -11.188  -1.107   0.196  -2.053  O7   PJP  13  
PJP  O8   O2   O  0  1  N  N  N  10.574   4.829  -10.245  -1.258  -1.865  -0.647  O8   PJP  14  
PJP  S6   S1   S  0  1  N  N  N   9.145   5.009  -10.066  -0.947  -0.489  -0.819  S6   PJP  15  
PJP  H1   H1   H  0  1  N  N  N   5.351   3.562   -7.748  -1.174   2.410   1.865  H1   PJP  16  
PJP  H2   H2   H  0  1  N  N  N   6.333   2.619   -8.919  -0.152   2.416   0.407  H2   PJP  17  
PJP  H3   H3   H  0  1  N  N  N   6.823   2.696   -7.193  -1.389   3.676   0.633  H3   PJP  18  
PJP  H4   H4   H  0  1  N  N  N   7.245   5.148   -7.422  -3.170   1.959   0.465  H4   PJP  19  
PJP  H5   H5   H  0  1  N  N  N   6.756   5.071   -9.149  -2.148   1.965  -0.993  H5   PJP  20  
PJP  H6   H6   H  0  1  N  N  N  10.211   9.222   -7.771   3.382   1.736  -0.883  H6   PJP  21  
PJP  H7   H7   H  0  1  N  N  N   6.432   9.087   -9.794   3.124  -1.781   1.516  H7   PJP  22  
PJP  H8   H8   H  0  1  N  N  N   6.903   6.768  -10.511   0.762  -2.046   0.874  H8   PJP  23  
PJP  H9   H9   H  0  1  N  N  N   7.478  10.740   -7.323   4.912   0.764   1.648  H9   PJP  24  
PJP  H10  H10  H  0  1  N  N  N   8.944  11.304   -8.194   5.280  -0.826   0.939  H10  PJP  25  
PJP  H11  H11  H  0  1  N  N  N   7.362  11.244   -9.043   5.388   0.642  -0.062  H11  PJP  26  
PJP  H12  H12  H  0  1  N  N  N  10.679   6.901   -8.488   1.016   1.479  -1.514  H12  PJP  27  
PJP  H13  H13  H  0  1  N  N  N  10.643   4.059   -8.057  -2.325   0.356   2.339  H13  PJP  28  
PJP  H14  H14  H  0  1  N  N  N   9.554   4.969   -6.957  -1.670  -1.183   1.729  H14  PJP  29  
PJP  H15  H15  H  0  1  N  N  N  10.100   2.707   -6.011  -3.751  -1.556   0.434  H15  PJP  30  
PJP  H16  H16  H  0  1  N  N  N   8.350   2.843   -6.389  -4.104  -1.363   2.168  H16  PJP  31  
PJP  H17  H17  H  0  1  N  N  N   9.439   1.932   -7.490  -4.406  -0.017   1.043  H17  PJP  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
PJP  O7   S6   DOUB  N  N   1  
PJP  O8   S6   DOUB  N  N   2  
PJP  S6   C9   SING  N  N   3  
PJP  S6   N3   SING  N  N   4  
PJP  C14  C9   DOUB  Y  N   5  
PJP  C14  C13  SING  Y  N   6  
PJP  C9   C10  SING  Y  N   7  
PJP  C13  C12  DOUB  Y  N   8  
PJP  C10  C11  DOUB  Y  N   9  
PJP  C12  C11  SING  Y  N  10  
PJP  C12  C15  SING  N  N  11  
PJP  N3   C2   SING  N  N  12  
PJP  N3   C4   SING  N  N  13  
PJP  C2   C1   SING  N  N  14  
PJP  C4   C5   SING  N  N  15  
PJP  C1   H1   SING  N  N  16  
PJP  C1   H2   SING  N  N  17  
PJP  C1   H3   SING  N  N  18  
PJP  C2   H4   SING  N  N  19  
PJP  C2   H5   SING  N  N  20  
PJP  C11  H6   SING  N  N  21  
PJP  C13  H7   SING  N  N  22  
PJP  C14  H8   SING  N  N  23  
PJP  C15  H9   SING  N  N  24  
PJP  C15  H10  SING  N  N  25  
PJP  C15  H11  SING  N  N  26  
PJP  C10  H12  SING  N  N  27  
PJP  C4   H13  SING  N  N  28  
PJP  C4   H14  SING  N  N  29  
PJP  C5   H15  SING  N  N  30  
PJP  C5   H16  SING  N  N  31  
PJP  C5   H17  SING  N  N  32  
#   #
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
PJP  SMILES            ACDLabs               12.01  "CCN(CC)S(c1ccc(cc1)C)(=O)=O"  
PJP  InChI             InChI                 1.03   "InChI=1S/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3"  
PJP  InChIKey          InChI                 1.03   AOJBACHWNDMRQP-UHFFFAOYSA-N  
PJP  SMILES_CANONICAL  CACTVS                3.385  "CCN(CC)[S](=O)(=O)c1ccc(C)cc1"  
PJP  SMILES            CACTVS                3.385  "CCN(CC)[S](=O)(=O)c1ccc(C)cc1"  
PJP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCN(CC)S(=O)(=O)c1ccc(cc1)C"  
PJP  SMILES            "OpenEye OEToolkits"  2.0.6  "CCN(CC)S(=O)(=O)c1ccc(cc1)C"  
#   #
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
PJP  "SYSTEMATIC NAME"  ACDLabs               12.01  "N,N-diethyl-4-methylbenzene-1-sulfonamide"  
PJP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N},~{N}-diethyl-4-methyl-benzenesulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
PJP  "Create component"  2019-08-12  RCSB  
PJP  "Initial release"   2020-10-07  RCSB  
##
