data_Q5E
#

_chem_comp.id                                   Q5E
_chem_comp.name                                 "1,7,8,9,10,10-hexachloro-4-carboxypentyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H13 Cl6 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;6-[(1~{R},2~{S},6~{R},7~{S})-1,7,8,9,10,10-hexakis(chloranyl)-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]dec-8-
en-4-yl]hexanoic acid
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-18
_chem_comp.pdbx_modified_date                   2021-05-21
_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                       483.986
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q5E
_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       6Z2C
_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
Q5E  OAQ  O1   O   0  1  N  N  N  -6.869   4.302  31.470   0.669  -2.236  -0.172  OAQ   Q5E   1  
Q5E  CAO  C1   C   0  1  N  N  N  -5.760   4.131  30.974   0.288  -1.114  -0.428  CAO   Q5E   2  
Q5E  CAC  C2   C   0  1  N  N  S  -5.551   4.047  29.587  -0.955  -0.773  -1.218  CAC   Q5E   3  
Q5E  CAD  C3   C   0  1  N  N  R  -5.672   5.406  28.823  -2.202  -1.145  -0.356  CAD   Q5E   4  
Q5E  CAJ  C4   C   0  1  N  N  N  -4.724   5.197  27.675  -3.197  -0.006  -0.785  CAJ   Q5E   5  
Q5E  CL2  CL1  CL  0  0  N  N  N  -5.132   3.785  26.475  -3.532  -0.001  -2.557  CLAM  Q5E   6  
Q5E  CL1  CL2  CL  0  0  N  N  N  -4.506   6.620  26.495  -4.711  -0.022   0.193  CLAL  Q5E   7  
Q5E  CL6  CL3  CL  0  0  N  N  N  -7.359   5.807  28.255  -2.785  -2.846  -0.490  CLAK  Q5E   8  
Q5E  CAE  C5   C   0  1  N  N  N  -4.962   6.416  29.530  -1.840  -0.661   1.054  CAE   Q5E   9  
Q5E  CL5  CL4  CL  0  0  N  N  N  -5.724   7.690  30.435  -1.483  -1.675   2.416  CLAH  Q5E  10  
Q5E  CAF  C6   C   0  1  N  N  N  -3.658   6.199  29.376  -1.848   0.660   1.054  CAF   Q5E  11  
Q5E  CL4  CL5  CL  0  0  N  N  N  -2.379   7.159  30.083  -1.502   1.677   2.418  CLAG  Q5E  12  
Q5E  CAA  C7   C   0  1  N  N  S  -3.534   5.001  28.597  -2.214   1.142  -0.355  CAA   Q5E  13  
Q5E  CL3  CL6  CL  0  0  N  N  N  -1.981   4.717  27.729  -2.837   2.829  -0.484  CLAI  Q5E  14  
Q5E  CAB  C8   C   0  1  N  N  R  -4.068   3.809  29.481  -0.951   0.784  -1.237  CAB   Q5E  15  
Q5E  CAN  C9   C   0  1  N  N  N  -3.607   3.816  30.793   0.292   1.135  -0.450  CAN   Q5E  16  
Q5E  OAR  O2   O   0  1  N  N  N  -2.400   3.643  31.065   0.669   2.260  -0.203  OAR   Q5E  17  
Q5E  NAP  N1   N   0  1  N  N  N  -4.605   4.027  31.680   0.899   0.014  -0.049  NAP   Q5E  18  
Q5E  CAS  C10  C   0  1  N  N  N  -4.484   4.039  33.158   2.132   0.020   0.741  CAS   Q5E  19  
Q5E  CAT  C11  C   0  1  N  N  N  -4.567   5.433  33.828   3.340   0.008  -0.198  CAT   Q5E  20  
Q5E  CAU  C12  C   0  1  N  N  N  -3.393   6.340  33.412   4.628   0.014   0.627  CAU   Q5E  21  
Q5E  CAV  C13  C   0  1  N  N  N  -2.930   7.214  34.597   5.836   0.002  -0.312  CAV   Q5E  22  
Q5E  CAW  C14  C   0  1  N  N  N  -3.795   8.489  34.671   7.124   0.008   0.514  CAW   Q5E  23  
Q5E  CAX  C15  C   0  1  N  N  N  -3.630   9.217  36.021   8.313  -0.003  -0.412  CAX   Q5E  24  
Q5E  OAZ  O3   O   0  1  N  N  N  -2.738   8.811  36.802   9.557  -0.000   0.094  OAZ   Q5E  25  
Q5E  OAY  O4   O   0  1  N  N  N  -4.427  10.161  36.258   8.148  -0.015  -1.608  OAY   Q5E  26  
Q5E  H1   H1   H   0  1  N  N  N  -6.136   3.256  29.094  -0.970  -1.220  -2.213  H1    Q5E  27  
Q5E  H2   H2   H   0  1  N  N  N  -3.866   2.855  28.973  -0.982   1.223  -2.234  H2    Q5E  28  
Q5E  H3   H3   H   0  1  N  N  N  -5.294   3.418  33.568   2.162   0.916   1.361  H3    Q5E  29  
Q5E  H4   H4   H   0  1  N  N  N  -3.513   3.595  33.421   2.159  -0.864   1.379  H4    Q5E  30  
Q5E  H5   H5   H   0  1  N  N  N  -5.511   5.914  33.532   3.309  -0.888  -0.817  H5    Q5E  31  
Q5E  H6   H6   H   0  1  N  N  N  -4.548   5.305  34.920   3.313   0.892  -0.836  H6    Q5E  32  
Q5E  H7   H7   H   0  1  N  N  N  -2.554   5.713  33.077   4.658   0.910   1.247  H7    Q5E  33  
Q5E  H8   H8   H   0  1  N  N  N  -3.716   6.992  32.587   4.655  -0.869   1.265  H8    Q5E  34  
Q5E  H9   H9   H   0  1  N  N  N  -3.035   6.646  35.533   5.805  -0.894  -0.931  H9    Q5E  35  
Q5E  H10  H10  H   0  1  N  N  N  -1.876   7.495  34.454   5.809   0.886  -0.950  H10   Q5E  36  
Q5E  H11  H11  H   0  1  N  N  N  -3.495   9.170  33.861   7.154   0.905   1.133  H11   Q5E  37  
Q5E  H12  H12  H   0  1  N  N  N  -4.851   8.210  34.544   7.151  -0.875   1.151  H12   Q5E  38  
Q5E  H13  H13  H   0  1  N  N  N  -2.757   9.326  37.600  10.288  -0.008  -0.539  H13   Q5E  39  
#   #
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
Q5E  CL2  CAJ  SING  N  N   1  
Q5E  CL1  CAJ  SING  N  N   2  
Q5E  CAJ  CAA  SING  N  N   3  
Q5E  CAJ  CAD  SING  N  N   4  
Q5E  CL3  CAA  SING  N  N   5  
Q5E  CL6  CAD  SING  N  N   6  
Q5E  CAA  CAF  SING  N  N   7  
Q5E  CAA  CAB  SING  N  N   8  
Q5E  CAD  CAE  SING  N  N   9  
Q5E  CAD  CAC  SING  N  N  10  
Q5E  CAF  CAE  DOUB  N  N  11  
Q5E  CAF  CL4  SING  N  N  12  
Q5E  CAB  CAC  SING  N  N  13  
Q5E  CAB  CAN  SING  N  N  14  
Q5E  CAE  CL5  SING  N  N  15  
Q5E  CAC  CAO  SING  N  N  16  
Q5E  CAN  OAR  DOUB  N  N  17  
Q5E  CAN  NAP  SING  N  N  18  
Q5E  CAO  OAQ  DOUB  N  N  19  
Q5E  CAO  NAP  SING  N  N  20  
Q5E  NAP  CAS  SING  N  N  21  
Q5E  CAS  CAT  SING  N  N  22  
Q5E  CAU  CAT  SING  N  N  23  
Q5E  CAU  CAV  SING  N  N  24  
Q5E  CAV  CAW  SING  N  N  25  
Q5E  CAW  CAX  SING  N  N  26  
Q5E  CAX  OAY  DOUB  N  N  27  
Q5E  CAX  OAZ  SING  N  N  28  
Q5E  CAC  H1   SING  N  N  29  
Q5E  CAB  H2   SING  N  N  30  
Q5E  CAS  H3   SING  N  N  31  
Q5E  CAS  H4   SING  N  N  32  
Q5E  CAT  H5   SING  N  N  33  
Q5E  CAT  H6   SING  N  N  34  
Q5E  CAU  H7   SING  N  N  35  
Q5E  CAU  H8   SING  N  N  36  
Q5E  CAV  H9   SING  N  N  37  
Q5E  CAV  H10  SING  N  N  38  
Q5E  CAW  H11  SING  N  N  39  
Q5E  CAW  H12  SING  N  N  40  
Q5E  OAZ  H13  SING  N  N  41  
#   #
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
Q5E  InChI             InChI                 1.03   "InChI=1S/C15H13Cl6NO4/c16-9-10(17)14(19)8-7(13(9,18)15(14,20)21)11(25)22(12(8)26)5-3-1-2-4-6(23)24/h7-8H,1-5H2,(H,23,24)/t7-,8+,13+,14-"  
Q5E  InChIKey          InChI                 1.03   JIUILXIUOXTHCP-ZPAAZFHLSA-N  
Q5E  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl"  
Q5E  SMILES            CACTVS                3.385  "OC(=O)CCCCCN1C(=O)[CH]2[CH](C1=O)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl"  
Q5E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C(CCC(=O)O)CCN1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl"  
Q5E  SMILES            "OpenEye OEToolkits"  2.0.7  "C(CCC(=O)O)CCN1C(=O)C2C(C1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          Q5E
_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       "6-[(1~{R},2~{S},6~{R},7~{S})-1,7,8,9,10,10-hexakis(chloranyl)-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]hexanoic acid"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     Q5E
_pdbx_chem_comp_synonyms.name        "6-[(1~{R},2~{S},6~{R},7~{S})-1,7,8,9,10,10-hexakis(chloranyl)-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]hexanoic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q5E  "Create component"  2020-05-18  PDBE  
Q5E  "Modify synonyms"   2020-06-05  PDBE  
Q5E  "Initial release"   2021-05-26  RCSB  
##
