data_AJU
#

_chem_comp.id                                   AJU
_chem_comp.name                                 "2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H24 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4'-Carboxybenzo-18-crown 6-Ether"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-07
_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                       356.368
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AJU
_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       6IMY
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
AJU  OAX  O1   O  0  1  N  N  N  -38.948  -4.702  -22.444   6.016  -1.635   0.292  OAX  AJU   1  
AJU  CAW  C1   C  0  1  N  N  N  -38.887  -5.063  -21.242   5.812  -0.454   0.090  CAW  AJU   2  
AJU  OAY  O2   O  0  1  N  N  N  -38.516  -6.221  -20.953   6.848   0.386  -0.100  OAY  AJU   3  
AJU  CAV  C2   C  0  1  Y  N  N  -39.255  -4.180  -20.229   4.430   0.058   0.047  CAV  AJU   4  
AJU  CAU  C3   C  0  1  Y  N  N  -40.033  -3.069  -20.532   3.353  -0.812   0.244  CAU  AJU   5  
AJU  CAQ  C4   C  0  1  Y  N  N  -40.390  -2.194  -19.512   2.061  -0.326   0.204  CAQ  AJU   6  
AJU  OAP  O3   O  0  1  N  N  N  -41.157  -1.081  -19.720   1.011  -1.168   0.401  OAP  AJU   7  
AJU  CAO  C5   C  0  1  N  N  N  -41.598  -0.969  -21.077   0.884  -2.273  -0.495  CAO  AJU   8  
AJU  CAN  C6   C  0  1  N  N  N  -42.643   0.126  -21.164  -0.193  -3.228   0.022  CAN  AJU   9  
AJU  OAM  O4   O  0  1  N  N  N  -43.685  -0.163  -20.216  -1.483  -2.737  -0.349  OAM  AJU  10  
AJU  CAL  C7   C  0  1  N  N  N  -44.946   0.420  -20.614  -2.569  -3.535   0.128  CAL  AJU  11  
AJU  CAK  C8   C  0  1  N  N  N  -45.433   1.435  -19.590  -3.888  -2.972  -0.404  CAK  AJU  12  
AJU  OAJ  O5   O  0  1  N  N  N  -45.547   0.831  -18.285  -4.170  -1.729   0.242  OAJ  AJU  13  
AJU  CAI  C9   C  0  1  N  N  N  -45.859   1.869  -17.340  -5.401  -1.128  -0.165  CAI  AJU  14  
AJU  CAH  C10  C  0  1  N  N  N  -45.524   1.414  -15.927  -5.502   0.280   0.424  CAH  AJU  15  
AJU  OAG  O6   O  0  1  N  N  N  -44.114   1.120  -15.818  -4.456   1.095  -0.109  OAG  AJU  16  
AJU  CAA  C11  C  0  1  N  N  N  -43.810   0.806  -14.444  -4.395   2.406   0.455  CAA  AJU  17  
AJU  CAB  C12  C  0  1  N  N  N  -42.320   0.551  -14.273  -3.309   3.217  -0.255  CAB  AJU  18  
AJU  OAC  O7   O  0  1  N  N  N  -41.933  -0.565  -15.085  -2.027   2.845   0.255  OAC  AJU  19  
AJU  CAD  C13  C  0  1  N  N  N  -40.512  -0.789  -14.965  -0.929   3.358  -0.503  CAD  AJU  20  
AJU  CAE  C14  C  0  1  N  N  N  -40.093  -1.906  -15.921   0.386   2.906   0.134  CAE  AJU  21  
AJU  OAF  O8   O  0  1  N  N  N  -40.398  -1.512  -17.270   0.561   1.503  -0.079  OAF  AJU  22  
AJU  CAR  C15  C  0  1  Y  N  N  -39.986  -2.424  -18.203   1.832   1.028  -0.036  CAR  AJU  23  
AJU  CAS  C16  C  0  1  Y  N  N  -39.213  -3.539  -17.897   2.901   1.892  -0.231  CAS  AJU  24  
AJU  CAT  C17  C  0  1  Y  N  N  -38.851  -4.420  -18.917   4.193   1.416  -0.185  CAT  AJU  25  
AJU  H1   H1   H  0  1  N  N  N  -38.318  -6.699  -21.750   7.735   0.002  -0.067  H1   AJU  26  
AJU  H2   H2   H  0  1  N  N  N  -40.356  -2.888  -21.546   3.532  -1.861   0.427  H2   AJU  27  
AJU  H3   H3   H  0  1  N  N  N  -42.036  -1.924  -21.403   0.604  -1.909  -1.484  H3   AJU  28  
AJU  H4   H4   H  0  1  N  N  N  -40.744  -0.717  -21.723   1.836  -2.800  -0.559  H4   AJU  29  
AJU  H5   H5   H  0  1  N  N  N  -42.184   1.097  -20.927  -0.042  -4.216  -0.414  H5   AJU  30  
AJU  H6   H6   H  0  1  N  N  N  -43.064   0.158  -22.180  -0.128  -3.296   1.107  H6   AJU  31  
AJU  H7   H7   H  0  1  N  N  N  -44.818   0.923  -21.584  -2.445  -4.561  -0.219  H7   AJU  32  
AJU  H8   H8   H  0  1  N  N  N  -45.696  -0.379  -20.711  -2.579  -3.519   1.218  H8   AJU  33  
AJU  H9   H9   H  0  1  N  N  N  -44.717   2.269  -19.540  -3.808  -2.813  -1.479  H9   AJU  34  
AJU  H10  H10  H  0  1  N  N  N  -46.418   1.815  -19.899  -4.693  -3.678  -0.199  H10  AJU  35  
AJU  H11  H11  H  0  1  N  N  N  -45.272   2.768  -17.581  -5.435  -1.071  -1.253  H11  AJU  36  
AJU  H12  H12  H  0  1  N  N  N  -46.932   2.105  -17.401  -6.235  -1.732   0.192  H12  AJU  37  
AJU  H13  H13  H  0  1  N  N  N  -45.784   2.213  -15.217  -6.468   0.714   0.166  H13  AJU  38  
AJU  H14  H14  H  0  1  N  N  N  -46.103   0.509  -15.690  -5.405   0.228   1.508  H14  AJU  39  
AJU  H15  H15  H  0  1  N  N  N  -44.108   1.650  -13.805  -5.358   2.901   0.331  H15  AJU  40  
AJU  H16  H16  H  0  1  N  N  N  -44.368  -0.094  -14.146  -4.159   2.334   1.517  H16  AJU  41  
AJU  H17  H17  H  0  1  N  N  N  -42.104   0.329  -13.217  -3.348   3.016  -1.325  H17  AJU  42  
AJU  H18  H18  H  0  1  N  N  N  -41.757   1.444  -14.583  -3.476   4.280  -0.078  H18  AJU  43  
AJU  H19  H19  H  0  1  N  N  N  -40.272  -1.081  -13.932  -0.986   2.983  -1.525  H19  AJU  44  
AJU  H20  H20  H  0  1  N  N  N  -39.972   0.135  -15.220  -0.972   4.447  -0.514  H20  AJU  45  
AJU  H21  H21  H  0  1  N  N  N  -40.641  -2.827  -15.674   1.215   3.448  -0.320  H21  AJU  46  
AJU  H22  H22  H  0  1  N  N  N  -39.012  -2.086  -15.826   0.360   3.110   1.204  H22  AJU  47  
AJU  H23  H23  H  0  1  N  N  N  -38.896  -3.721  -16.881   2.720   2.941  -0.415  H23  AJU  48  
AJU  H24  H24  H  0  1  N  N  N  -38.255  -5.291  -18.689   5.023   2.091  -0.332  H24  AJU  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
AJU  OAX  CAW  DOUB  N  N   1  
AJU  CAW  OAY  SING  N  N   2  
AJU  CAW  CAV  SING  N  N   3  
AJU  CAN  CAO  SING  N  N   4  
AJU  CAN  OAM  SING  N  N   5  
AJU  CAO  OAP  SING  N  N   6  
AJU  CAL  OAM  SING  N  N   7  
AJU  CAL  CAK  SING  N  N   8  
AJU  CAU  CAV  DOUB  Y  N   9  
AJU  CAU  CAQ  SING  Y  N  10  
AJU  CAV  CAT  SING  Y  N  11  
AJU  OAP  CAQ  SING  N  N  12  
AJU  CAK  OAJ  SING  N  N  13  
AJU  CAQ  CAR  DOUB  Y  N  14  
AJU  CAT  CAS  DOUB  Y  N  15  
AJU  OAJ  CAI  SING  N  N  16  
AJU  CAR  CAS  SING  Y  N  17  
AJU  CAR  OAF  SING  N  N  18  
AJU  CAI  CAH  SING  N  N  19  
AJU  OAF  CAE  SING  N  N  20  
AJU  CAH  OAG  SING  N  N  21  
AJU  CAE  CAD  SING  N  N  22  
AJU  OAG  CAA  SING  N  N  23  
AJU  OAC  CAD  SING  N  N  24  
AJU  OAC  CAB  SING  N  N  25  
AJU  CAA  CAB  SING  N  N  26  
AJU  OAY  H1   SING  N  N  27  
AJU  CAU  H2   SING  N  N  28  
AJU  CAO  H3   SING  N  N  29  
AJU  CAO  H4   SING  N  N  30  
AJU  CAN  H5   SING  N  N  31  
AJU  CAN  H6   SING  N  N  32  
AJU  CAL  H7   SING  N  N  33  
AJU  CAL  H8   SING  N  N  34  
AJU  CAK  H9   SING  N  N  35  
AJU  CAK  H10  SING  N  N  36  
AJU  CAI  H11  SING  N  N  37  
AJU  CAI  H12  SING  N  N  38  
AJU  CAH  H13  SING  N  N  39  
AJU  CAH  H14  SING  N  N  40  
AJU  CAA  H15  SING  N  N  41  
AJU  CAA  H16  SING  N  N  42  
AJU  CAB  H17  SING  N  N  43  
AJU  CAB  H18  SING  N  N  44  
AJU  CAD  H19  SING  N  N  45  
AJU  CAD  H20  SING  N  N  46  
AJU  CAE  H21  SING  N  N  47  
AJU  CAE  H22  SING  N  N  48  
AJU  CAS  H23  SING  N  N  49  
AJU  CAT  H24  SING  N  N  50  
#   #
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
AJU  SMILES            ACDLabs               12.01  "O=C(O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2"  
AJU  InChI             InChI                 1.03   "InChI=1S/C17H24O8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2,(H,18,19)"  
AJU  InChIKey          InChI                 1.03   GFQYJVLOPVAPGJ-UHFFFAOYSA-N  
AJU  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1ccc2OCCOCCOCCOCCOCCOc2c1"  
AJU  SMILES            CACTVS                3.385  "OC(=O)c1ccc2OCCOCCOCCOCCOCCOc2c1"  
AJU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc2c(cc1C(=O)O)OCCOCCOCCOCCOCCO2"  
AJU  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc2c(cc1C(=O)O)OCCOCCOCCOCCOCCO2"  
#   #
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
AJU  "SYSTEMATIC NAME"  ACDLabs               12.01  "2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid"  
AJU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AJU  "Create component"  2018-11-07  PDBJ  
AJU  "Initial release"   2019-03-13  RCSB  
AJU  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AJU
_pdbx_chem_comp_synonyms.name        "4'-Carboxybenzo-18-crown 6-Ether"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
