data_48U
#

_chem_comp.id                                   48U
_chem_comp.name                                 "4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H19 Cl F N3 O4 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        GTC000101
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-02-13
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       471.953
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    48U
_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       4Y6D
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
48U  C8   C1   C   0  1  N  N  N  10.330   1.112  18.311   6.877   2.598  -0.832  C8   48U   1  
48U  C5   C2   C   0  1  N  N  N   8.591   8.524  25.424  -3.585   0.253  -0.922  C5   48U   2  
48U  C6   C3   C   0  1  N  N  N   8.300   8.900  24.179  -3.260  -0.660  -0.012  C6   48U   3  
48U  N1   N1   N   0  1  N  N  N   6.094   8.401  22.671  -2.041  -3.097  -0.402  N1   48U   4  
48U  C2   C4   C   0  1  Y  N  N  11.438   7.106  27.380  -3.351   3.949  -1.004  C2   48U   5  
48U  N3   N2   N   0  1  N  N  N   9.447   1.258  17.142   5.639   1.837  -0.645  N3   48U   6  
48U  C4   C5   C   0  1  Y  N  N   9.903   8.089  25.917  -3.362   1.680  -0.644  C4   48U   7  
48U  C7   C6   C   0  1  N  N  N   9.735   0.436  15.956   4.402   2.279  -1.293  C7   48U   8  
48U  C28  C7   C   0  1  N  N  N   8.395   2.074  17.029   5.639   0.729   0.124  C28  48U   9  
48U  O4   O1   O   0  1  N  N  N   7.826   2.212  15.958   6.637   0.422   0.747  O4   48U  10  
48U  C27  C8   C   0  1  Y  N  N   7.875   2.845  18.197   4.427  -0.109   0.209  C27  48U  11  
48U  C26  C9   C   0  1  Y  N  N   7.543   2.257  19.418   3.604  -0.266  -0.909  C26  48U  12  
48U  C22  C10  C   0  1  Y  N  N   7.051   3.073  20.424   2.474  -1.051  -0.826  C22  48U  13  
48U  F1   F1   F   0  1  N  N  N   6.724   2.534  21.610   1.677  -1.204  -1.906  F1   48U  14  
48U  C15  C11  C   0  1  Y  N  N   6.880   4.439  20.254   2.153  -1.686   0.372  C15  48U  15  
48U  C21  C12  C   0  1  Y  N  N   7.210   4.988  19.023   2.971  -1.531   1.486  C21  48U  16  
48U  C24  C13  C   0  1  Y  N  N   7.704   4.207  17.998   4.104  -0.752   1.407  C24  48U  17  
48U  N2   N3   N   0  1  N  N  N   6.352   5.247  21.310   1.008  -2.480   0.455  N2   48U  18  
48U  C50  C14  C   0  1  N  N  N   7.013   6.302  21.849  -0.206  -2.025   0.810  C50  48U  19  
48U  O3   O2   O   0  1  N  N  N   8.149   6.664  21.581  -0.460  -0.874   1.096  O3   48U  20  
48U  C12  C15  C   0  1  N  N  S   6.089   6.969  22.861  -1.209  -3.158   0.803  C12  48U  21  
48U  C13  C16  C   0  1  N  N  N   4.723   6.322  22.610  -0.338  -4.435   0.795  C13  48U  22  
48U  C14  C17  C   0  1  N  N  N   5.035   5.017  21.886   0.973  -3.917   0.158  C14  48U  23  
48U  S1   S1   S   0  1  N  N  N   6.657   9.358  23.844  -3.528  -2.370  -0.345  S1   48U  24  
48U  O2   O3   O   0  1  N  N  N   6.621  10.657  23.233  -4.191  -2.901   0.794  O2   48U  25  
48U  O1   O4   O   0  1  N  N  N   5.840   9.046  24.976  -4.061  -2.444  -1.660  O1   48U  26  
48U  S2   S2   S   0  1  Y  N  N  11.412   8.326  25.102  -2.679   2.331   0.841  S2   48U  27  
48U  C1   C18  C   0  1  Y  N  N  12.245   7.528  26.377  -2.826   3.972   0.226  C1   48U  28  
48U  CL1  CL1  CL  0  0  N  N  N  13.964   7.343  26.280  -2.358   5.406   1.086  CL1  48U  29  
48U  C3   C19  C   0  1  Y  N  N  10.102   7.424  27.121  -3.651   2.694  -1.488  C3   48U  30  
48U  H1   H1   H   0  1  N  N  N   9.992   1.785  19.113   6.682   3.453  -1.479  H1   48U  31  
48U  H2   H2   H   0  1  N  N  N  10.297   0.072  18.667   7.237   2.949   0.135  H2   48U  32  
48U  H3   H3   H   0  1  N  N  N  11.361   1.370  18.026   7.631   1.959  -1.291  H3   48U  33  
48U  H4   H4   H   0  1  N  N  N   7.783   8.541  26.140  -4.013  -0.053  -1.865  H4   48U  34  
48U  H5   H5   H   0  1  N  N  N   9.056   8.919  23.408  -2.832  -0.355   0.931  H5   48U  35  
48U  H6   H6   H   0  1  N  N  N   6.645   8.584  21.857  -1.722  -3.483  -1.232  H6   48U  36  
48U  H7   H7   H   0  1  N  N  N  11.782   6.591  28.265  -3.531   4.849  -1.574  H7   48U  37  
48U  H8   H8   H   0  1  N  N  N  10.614  -0.196  16.152   4.363   1.885  -2.308  H8   48U  38  
48U  H9   H9   H   0  1  N  N  N   8.867  -0.202  15.733   3.545   1.912  -0.728  H9   48U  39  
48U  H10  H10  H   0  1  N  N  N   9.939   1.091  15.096   4.377   3.368  -1.324  H10  48U  40  
48U  H11  H11  H   0  1  N  N  N   7.666   1.196  19.575   3.853   0.226  -1.837  H11  48U  41  
48U  H12  H12  H   0  1  N  N  N   7.078   6.048  18.864   2.719  -2.024   2.413  H12  48U  42  
48U  H13  H13  H   0  1  N  N  N   7.956   4.653  17.047   4.741  -0.636   2.271  H13  48U  43  
48U  H14  H14  H   0  1  N  N  N   6.425   6.718  23.878  -1.831  -3.123   1.697  H14  48U  44  
48U  H15  H15  H   0  1  N  N  N   4.096   6.972  21.983  -0.167  -4.797   1.808  H15  48U  45  
48U  H16  H16  H   0  1  N  N  N   4.208   6.123  23.561  -0.789  -5.211   0.176  H16  48U  46  
48U  H17  H17  H   0  1  N  N  N   4.292   4.818  21.099   0.962  -4.079  -0.920  H17  48U  47  
48U  H18  H18  H   0  1  N  N  N   5.057   4.173  22.591   1.832  -4.415   0.607  H18  48U  48  
48U  H19  H19  H   0  1  N  N  N   9.296   7.175  27.796  -4.081   2.533  -2.466  H19  48U  49  
#   #
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
48U  C7   N3   SING  N  N   1  
48U  O4   C28  DOUB  N  N   2  
48U  C28  N3   SING  N  N   3  
48U  C28  C27  SING  N  N   4  
48U  N3   C8   SING  N  N   5  
48U  C24  C27  DOUB  Y  N   6  
48U  C24  C21  SING  Y  N   7  
48U  C27  C26  SING  Y  N   8  
48U  C21  C15  DOUB  Y  N   9  
48U  C26  C22  DOUB  Y  N  10  
48U  C15  C22  SING  Y  N  11  
48U  C15  N2   SING  N  N  12  
48U  C22  F1   SING  N  N  13  
48U  N2   C50  SING  N  N  14  
48U  N2   C14  SING  N  N  15  
48U  O3   C50  DOUB  N  N  16  
48U  C50  C12  SING  N  N  17  
48U  C14  C13  SING  N  N  18  
48U  C13  C12  SING  N  N  19  
48U  N1   C12  SING  N  N  20  
48U  N1   S1   SING  N  N  21  
48U  O2   S1   DOUB  N  N  22  
48U  S1   C6   SING  N  N  23  
48U  S1   O1   DOUB  N  N  24  
48U  C6   C5   DOUB  N  E  25  
48U  S2   C4   SING  Y  N  26  
48U  S2   C1   SING  Y  N  27  
48U  C5   C4   SING  N  N  28  
48U  C4   C3   DOUB  Y  N  29  
48U  CL1  C1   SING  N  N  30  
48U  C1   C2   DOUB  Y  N  31  
48U  C3   C2   SING  Y  N  32  
48U  C8   H1   SING  N  N  33  
48U  C8   H2   SING  N  N  34  
48U  C8   H3   SING  N  N  35  
48U  C5   H4   SING  N  N  36  
48U  C6   H5   SING  N  N  37  
48U  N1   H6   SING  N  N  38  
48U  C2   H7   SING  N  N  39  
48U  C7   H8   SING  N  N  40  
48U  C7   H9   SING  N  N  41  
48U  C7   H10  SING  N  N  42  
48U  C26  H11  SING  N  N  43  
48U  C21  H12  SING  N  N  44  
48U  C24  H13  SING  N  N  45  
48U  C12  H14  SING  N  N  46  
48U  C13  H15  SING  N  N  47  
48U  C13  H16  SING  N  N  48  
48U  C14  H17  SING  N  N  49  
48U  C14  H18  SING  N  N  50  
48U  C3   H19  SING  N  N  51  
#   #
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
48U  SMILES            ACDLabs               12.01  "Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(c1ccc(C(=O)N(C)C)cc1F)CC2)cc3"  
48U  InChI             InChI                 1.03   "InChI=1S/C19H19ClFN3O4S2/c1-23(2)18(25)12-3-5-16(14(21)11-12)24-9-7-15(19(24)26)22-30(27,28)10-8-13-4-6-17(20)29-13/h3-6,8,10-11,15,22H,7,9H2,1-2H3/b10-8+/t15-/m0/s1"  
48U  InChIKey          InChI                 1.03   YVFKLOGRKAMHKF-HQPKTYMTSA-N  
48U  SMILES_CANONICAL  CACTVS                3.385  "CN(C)C(=O)c1ccc(N2CC[C@H](N[S](=O)(=O)\C=C\c3sc(Cl)cc3)C2=O)c(F)c1"  
48U  SMILES            CACTVS                3.385  "CN(C)C(=O)c1ccc(N2CC[CH](N[S](=O)(=O)C=Cc3sc(Cl)cc3)C2=O)c(F)c1"  
48U  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "CN(C)C(=O)c1ccc(c(c1)F)N2CC[C@@H](C2=O)NS(=O)(=O)/C=C/c3ccc(s3)Cl"  
48U  SMILES            "OpenEye OEToolkits"  1.9.2  "CN(C)C(=O)c1ccc(c(c1)F)N2CCC(C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl"  
#   #
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
48U  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide"  
48U  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "4-[(3S)-3-[[(E)-2-(5-chloranylthiophen-2-yl)ethenyl]sulfonylamino]-2-oxidanylidene-pyrrolidin-1-yl]-3-fluoranyl-N,N-dimethyl-benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
48U  "Create component"  2015-02-13  EBI   
48U  "Initial release"   2015-09-30  RCSB  
48U  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     48U
_pdbx_chem_comp_synonyms.name        GTC000101
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
