data_9QY
#

_chem_comp.id                                   9QY
_chem_comp.name                                 "methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H19 Cl N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "resorcinylic inhibitor BnIm"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-06-01
_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                       386.829
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9QY
_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       5VYY
_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
9QY  CAA  C1   C   0  1  N  N  N  -3.922  -35.117   7.424   2.629   3.698   1.553  CAA  9QY   1  
9QY  CAF  C2   C   0  1  Y  N  N   1.997  -29.907   4.341  -4.929  -1.593   2.294  CAF  9QY   2  
9QY  CAG  C3   C   0  1  Y  N  N   1.966  -30.922   5.289  -3.593  -1.866   2.068  CAG  9QY   3  
9QY  CAH  C4   C   0  1  Y  N  N   1.840  -30.226   2.990  -5.649  -0.856   1.373  CAH  9QY   4  
9QY  CAI  C5   C   0  1  Y  N  N   1.593  -36.317   5.631  -2.573   3.425  -1.027  CAI  9QY   5  
9QY  CAJ  C6   C   0  1  Y  N  N   1.804  -32.264   4.891  -2.975  -1.396   0.924  CAJ  9QY   6  
9QY  CAK  C7   C   0  1  Y  N  N   1.663  -31.548   2.595  -5.034  -0.390   0.227  CAK  9QY   7  
9QY  CAL  C8   C   0  1  Y  N  N   2.169  -35.458   4.778  -3.318   2.363  -1.388  CAL  9QY   8  
9QY  CAM  C9   C   0  1  Y  N  N  -5.538  -33.348   2.076   3.812  -1.991   0.433  CAM  9QY   9  
9QY  CAN  C10  C   0  1  N  N  N  -1.359  -35.101   3.877  -0.354   0.771   0.037  CAN  9QY  10  
9QY  CAO  C11  C   0  1  N  N  N  -1.906  -33.728   4.264   0.725   0.606  -1.035  CAO  9QY  11  
9QY  CAP  C12  C   0  1  N  N  N   1.477  -33.900   3.016  -3.023  -0.145  -1.244  CAP  9QY  12  
9QY  CAS  C13  C   0  1  N  N  N  -4.436  -33.855   5.586   3.034   1.686   0.333  CAS  9QY  13  
9QY  CAT  C14  C   0  1  Y  N  N   1.634  -32.583   3.533  -3.694  -0.653   0.006  CAT  9QY  14  
9QY  CAU  C15  C   0  1  Y  N  N  -4.328  -33.264   1.400   2.708  -2.512  -0.224  CAU  9QY  15  
9QY  CAV  C16  C   0  1  Y  N  N  -5.538  -33.546   3.441   3.925  -0.624   0.620  CAV  9QY  16  
9QY  CAW  C17  C   0  1  Y  N  N  -3.146  -33.395   2.130   1.708  -1.666  -0.699  CAW  9QY  17  
9QY  CAX  C18  C   0  1  Y  N  N   0.038  -35.404   4.460  -1.450   1.664  -0.488  CAX  9QY  18  
9QY  CAY  C19  C   0  1  Y  N  N  -3.149  -33.599   3.525   1.809  -0.306  -0.519  CAY  9QY  19  
9QY  CAZ  C20  C   0  1  Y  N  N  -4.368  -33.649   4.195   2.922   0.231   0.138  CAZ  9QY  20  
9QY  NAQ  N1   N   0  1  Y  N  N   0.267  -36.292   5.431  -1.436   2.969  -0.482  NAQ  9QY  21  
9QY  NBA  N2   N   0  1  Y  N  N   1.210  -34.901   4.041  -2.607   1.245  -1.044  NBA  9QY  22  
9QY  OAB  O1   O   0  1  N  N  N  -4.945  -33.036   6.370   3.525   2.379  -0.536  OAB  9QY  23  
9QY  OAC  O2   O   0  1  N  N  N  -4.240  -33.134   0.031   2.601  -3.853  -0.406  OAC  9QY  24  
9QY  OAD  O3   O   0  1  N  N  N  -6.729  -33.587   4.089   5.002  -0.112   1.268  OAD  9QY  25  
9QY  OAR  O4   O   0  1  N  N  N  -3.947  -35.055   5.984   2.593   2.248   1.476  OAR  9QY  26  
9QY  CL   CL1  CL  0  0  N  N  N  -1.686  -33.215   1.199   0.331  -2.330  -1.520  CL   9QY  27  
9QY  HAB  H1   H   0  1  N  N  N  -3.525  -36.092   7.743   2.171   4.023   2.487  HAB  9QY  28  
9QY  HAA  H2   H   0  1  N  N  N  -3.279  -34.314   7.814   3.664   4.038   1.519  HAA  9QY  29  
9QY  HAC  H3   H   0  1  N  N  N  -4.943  -34.992   7.814   2.080   4.121   0.712  HAC  9QY  30  
9QY  HAF  H4   H   0  1  N  N  N   2.141  -28.881   4.646  -5.411  -1.960   3.189  HAF  9QY  31  
9QY  HAG  H5   H   0  1  N  N  N   2.067  -30.681   6.337  -3.031  -2.446   2.785  HAG  9QY  32  
9QY  HAH  H6   H   0  1  N  N  N   1.856  -29.442   2.248  -6.693  -0.643   1.550  HAH  9QY  33  
9QY  HAI  H7   H   0  1  N  N  N   2.110  -36.927   6.357  -2.843   4.463  -1.157  HAI  9QY  34  
9QY  HAJ  H8   H   0  1  N  N  N   1.811  -33.050   5.632  -1.931  -1.609   0.747  HAJ  9QY  35  
9QY  HAK  H9   H   0  1  N  N  N   1.546  -31.778   1.546  -5.596   0.186  -0.492  HAK  9QY  36  
9QY  HAL  H10  H   0  1  N  N  N   3.227  -35.253   4.702  -4.290   2.388  -1.858  HAL  9QY  37  
9QY  HAM  H11  H   0  1  N  N  N  -6.470  -33.259   1.538   4.582  -2.652   0.803  HAM  9QY  38  
9QY  HAO  H12  H   0  1  N  N  N  -2.059  -35.868   4.239  -0.770  -0.205   0.288  HAO  9QY  39  
9QY  HAN  H13  H   0  1  N  N  N  -1.295  -35.152   2.780   0.084   1.220   0.928  HAN  9QY  40  
9QY  HAQ  H14  H   0  1  N  N  N  -1.200  -32.935   3.976   0.284   0.174  -1.932  HAQ  9QY  41  
9QY  HAP  H15  H   0  1  N  N  N  -2.093  -33.677   5.347   1.153   1.580  -1.273  HAP  9QY  42  
9QY  HAR  H16  H   0  1  N  N  N   0.637  -33.897   2.306  -2.148  -0.758  -1.461  HAR  9QY  43  
9QY  HAS  H17  H   0  1  N  N  N   2.401  -34.179   2.489  -3.721  -0.199  -2.079  HAS  9QY  44  
9QY  HAT  H18  H   0  1  N  N  N  -3.326  -33.094  -0.226   2.144  -4.312   0.312  HAT  9QY  45  
9QY  HAD  H19  H   0  1  N  N  N  -6.591  -33.431   5.016   5.744   0.105   0.687  HAD  9QY  46  
#   #
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
9QY  OAC  CAU  SING  N  N   1  
9QY  CL   CAW  SING  N  N   2  
9QY  CAU  CAM  DOUB  Y  N   3  
9QY  CAU  CAW  SING  Y  N   4  
9QY  CAM  CAV  SING  Y  N   5  
9QY  CAW  CAY  DOUB  Y  N   6  
9QY  CAK  CAH  DOUB  Y  N   7  
9QY  CAK  CAT  SING  Y  N   8  
9QY  CAH  CAF  SING  Y  N   9  
9QY  CAP  CAT  SING  N  N  10  
9QY  CAP  NBA  SING  N  N  11  
9QY  CAV  OAD  SING  N  N  12  
9QY  CAV  CAZ  DOUB  Y  N  13  
9QY  CAY  CAZ  SING  Y  N  14  
9QY  CAY  CAO  SING  N  N  15  
9QY  CAT  CAJ  DOUB  Y  N  16  
9QY  CAN  CAO  SING  N  N  17  
9QY  CAN  CAX  SING  N  N  18  
9QY  NBA  CAX  SING  Y  N  19  
9QY  NBA  CAL  SING  Y  N  20  
9QY  CAZ  CAS  SING  N  N  21  
9QY  CAF  CAG  DOUB  Y  N  22  
9QY  CAX  NAQ  DOUB  Y  N  23  
9QY  CAL  CAI  DOUB  Y  N  24  
9QY  CAJ  CAG  SING  Y  N  25  
9QY  NAQ  CAI  SING  Y  N  26  
9QY  CAS  OAR  SING  N  N  27  
9QY  CAS  OAB  DOUB  N  N  28  
9QY  OAR  CAA  SING  N  N  29  
9QY  CAA  HAB  SING  N  N  30  
9QY  CAA  HAA  SING  N  N  31  
9QY  CAA  HAC  SING  N  N  32  
9QY  CAF  HAF  SING  N  N  33  
9QY  CAG  HAG  SING  N  N  34  
9QY  CAH  HAH  SING  N  N  35  
9QY  CAI  HAI  SING  N  N  36  
9QY  CAJ  HAJ  SING  N  N  37  
9QY  CAK  HAK  SING  N  N  38  
9QY  CAL  HAL  SING  N  N  39  
9QY  CAM  HAM  SING  N  N  40  
9QY  CAN  HAO  SING  N  N  41  
9QY  CAN  HAN  SING  N  N  42  
9QY  CAO  HAQ  SING  N  N  43  
9QY  CAO  HAP  SING  N  N  44  
9QY  CAP  HAR  SING  N  N  45  
9QY  CAP  HAS  SING  N  N  46  
9QY  OAC  HAT  SING  N  N  47  
9QY  OAD  HAD  SING  N  N  48  
#   #
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
9QY  SMILES            ACDLabs               12.01  "COC(=O)c3c(cc(c(c3CCc2nccn2Cc1ccccc1)Cl)O)O"  
9QY  InChI             InChI                 1.03   "InChI=1S/C20H19ClN2O4/c1-27-20(26)18-14(19(21)16(25)11-15(18)24)7-8-17-22-9-10-23(17)12-13-5-3-2-4-6-13/h2-6,9-11,24-25H,7-8,12H2,1H3"  
9QY  InChIKey          InChI                 1.03   NCWIQXPFJORNJP-UHFFFAOYSA-N  
9QY  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccccc3"  
9QY  SMILES            CACTVS                3.385  "COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccccc3"  
9QY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)Cl)O)O"  
9QY  SMILES            "OpenEye OEToolkits"  2.0.6  "COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)Cl)O)O"  
#   #
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
9QY  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate"  
9QY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "methyl 3-chloranyl-4,6-bis(oxidanyl)-2-[2-[1-(phenylmethyl)imidazol-2-yl]ethyl]benzoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
9QY  "Create component"  2017-06-01  RCSB  
9QY  "Initial release"   2018-04-18  RCSB  
9QY  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     9QY
_pdbx_chem_comp_synonyms.name        "resorcinylic inhibitor BnIm"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
