data_HQ7
#

_chem_comp.id                                   HQ7
_chem_comp.name                                 "5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H30 F N3 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-16
_chem_comp.pdbx_modified_date                   2019-07-12
_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                       483.532
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HQ7
_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       6E3E
_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
HQ7  C4   C1   C  0  1  Y  N  N  -12.588  -27.554  -0.711   0.072  -4.378   1.221  C4   HQ7   1  
HQ7  C5   C2   C  0  1  Y  N  N  -11.551  -26.984   0.013   0.181  -3.009   1.375  C5   HQ7   2  
HQ7  C6   C3   C  0  1  Y  N  N  -11.784  -26.655   1.352   0.994  -2.295   0.498  C6   HQ7   3  
HQ7  C7   C4   C  0  1  N  N  R  -10.771  -26.157   2.283   1.077  -0.800   0.671  C7   HQ7   4  
HQ7  C10  C5   C  0  1  N  N  N  -12.607  -25.205   3.557   2.268  -0.776  -1.538  C10  HQ7   5  
HQ7  C17  C6   C  0  1  N  N  N   -9.579  -23.310   6.109   4.959   2.200   0.214  C17  HQ7   6  
HQ7  C22  C7   C  0  1  N  N  N   -9.952  -27.393   2.460  -0.228  -0.173   0.255  C22  HQ7   7  
HQ7  C26  C8   C  0  1  Y  N  N   -8.024  -29.570   0.280  -2.544   1.490   0.217  C26  HQ7   8  
HQ7  C28  C9   C  0  1  N  N  N   -6.940  -31.592  -1.011  -3.967   3.583  -0.498  C28  HQ7   9  
HQ7  C1   C10  C  0  1  N  N  N  -15.673  -29.326  -0.140   1.436  -6.906  -1.049  C1   HQ7  10  
HQ7  O2   O1   O  0  1  N  N  N  -14.782  -28.414  -0.785   0.684  -6.335   0.023  O2   HQ7  11  
HQ7  C3   C11  C  0  1  Y  N  N  -13.798  -27.822  -0.066   0.779  -4.993   0.196  C3   HQ7  12  
HQ7  N9   N1   N  0  1  N  N  N  -11.139  -25.280   3.314   2.162  -0.267  -0.161  N9   HQ7  13  
HQ7  C11  C12  C  0  1  N  N  N  -13.219  -26.614   3.374   2.587  -2.268  -1.466  C11  HQ7  14  
HQ7  C12  C13  C  0  1  Y  N  N  -12.998  -26.962   1.929   1.674  -2.966  -0.491  C12  HQ7  15  
HQ7  N13  N2   N  0  1  Y  N  N  -13.970  -27.513   1.216   1.542  -4.282  -0.612  N13  HQ7  16  
HQ7  C14  C14  C  0  1  N  N  N  -10.213  -24.653   4.052   3.025   0.651   0.317  C14  HQ7  17  
HQ7  O15  O2   O  0  1  N  N  N   -9.041  -24.844   3.750   2.915   1.054   1.455  O15  HQ7  18  
HQ7  C16  C15  C  0  1  N  N  N  -10.683  -23.741   5.177   4.128   1.178  -0.565  C16  HQ7  19  
HQ7  C18  C16  C  0  1  N  N  N   -9.973  -22.029   6.831   6.079   2.734  -0.681  C18  HQ7  20  
HQ7  C19  C17  C  0  1  N  N  N   -8.837  -21.721   7.776   6.898   3.741   0.086  C19  HQ7  21  
HQ7  O20  O3   O  0  1  N  N  N   -8.943  -22.105   9.059   7.942   4.346  -0.503  O20  HQ7  22  
HQ7  O21  O4   O  0  1  N  N  N   -7.827  -21.158   7.393   6.614   4.004   1.230  O21  HQ7  23  
HQ7  O23  O5   O  0  1  N  N  N  -10.145  -28.004   3.497  -0.252   0.635  -0.649  O23  HQ7  24  
HQ7  N24  N3   N  0  1  N  N  N   -9.077  -27.811   1.491  -1.370  -0.511   0.887  N24  HQ7  25  
HQ7  C25  C18  C  0  1  Y  N  N   -8.471  -29.065   1.503  -2.564   0.149   0.576  C25  HQ7  26  
HQ7  C27  C19  C  0  1  Y  N  N   -7.534  -30.876   0.188  -3.724   2.147  -0.085  C27  HQ7  27  
HQ7  C29  C20  C  0  1  N  N  N   -6.231  -32.842  -0.426  -5.474   3.821  -0.263  C29  HQ7  28  
HQ7  C30  C21  C  0  1  N  N  N   -6.921  -33.066   0.938  -6.059   2.399  -0.401  C30  HQ7  29  
HQ7  C31  C22  C  0  1  N  N  N   -8.000  -34.149   0.840  -7.236   2.215   0.559  C31  HQ7  30  
HQ7  C32  C23  C  0  1  N  N  N   -5.892  -33.585   1.931  -6.505   2.146  -1.843  C32  HQ7  31  
HQ7  C33  C24  C  0  1  Y  N  N   -7.520  -31.711   1.312  -4.926   1.466  -0.030  C33  HQ7  32  
HQ7  C34  C25  C  0  1  Y  N  N   -8.032  -31.221   2.521  -4.948   0.126   0.330  C34  HQ7  33  
HQ7  F35  F1   F  0  1  N  N  N   -8.048  -31.983   3.640  -6.124  -0.537   0.383  F35  HQ7  34  
HQ7  C36  C26  C  0  1  Y  N  N   -8.542  -29.929   2.603  -3.771  -0.534   0.626  C36  HQ7  35  
HQ7  H1   H1   H  0  1  N  N  N  -12.462  -27.787  -1.758  -0.546  -4.959   1.889  H1   HQ7  36  
HQ7  H2   H2   H  0  1  N  N  N  -10.590  -26.799  -0.445  -0.356  -2.501   2.162  H2   HQ7  37  
HQ7  H3   H3   H  0  1  N  N  N  -10.131  -25.537   1.638   1.275  -0.566   1.717  H3   HQ7  38  
HQ7  H4   H4   H  0  1  N  N  N  -12.794  -24.852   4.582   1.323  -0.626  -2.060  H4   HQ7  39  
HQ7  H5   H5   H  0  1  N  N  N  -13.065  -24.508   2.840   3.067  -0.253  -2.064  H5   HQ7  40  
HQ7  H6   H6   H  0  1  N  N  N   -9.397  -24.103   6.849   4.320   3.025   0.527  H6   HQ7  41  
HQ7  H7   H7   H  0  1  N  N  N   -8.662  -23.133   5.529   5.393   1.722   1.092  H7   HQ7  42  
HQ7  H8   H8   H  0  1  N  N  N   -8.057  -28.947  -0.601  -1.606   2.023   0.177  H8   HQ7  43  
HQ7  H9   H9   H  0  1  N  N  N   -6.217  -30.944  -1.528  -3.376   4.259   0.120  H9   HQ7  44  
HQ7  H10  H10  H  0  1  N  N  N   -7.732  -31.891  -1.714  -3.722   3.720  -1.551  H10  HQ7  45  
HQ7  H11  H11  H  0  1  N  N  N  -16.401  -29.707  -0.871   1.114  -6.466  -1.993  H11  HQ7  46  
HQ7  H12  H12  H  0  1  N  N  N  -15.099  -30.167   0.277   2.496  -6.705  -0.898  H12  HQ7  47  
HQ7  H13  H13  H  0  1  N  N  N  -16.205  -28.807   0.671   1.270  -7.983  -1.076  H13  HQ7  48  
HQ7  H14  H14  H  0  1  N  N  N  -14.294  -26.599   3.606   2.462  -2.710  -2.454  H14  HQ7  49  
HQ7  H15  H15  H  0  1  N  N  N  -12.713  -27.341   4.026   3.620  -2.399  -1.144  H15  HQ7  50  
HQ7  H16  H16  H  0  1  N  N  N  -11.131  -22.841   4.730   3.695   1.656  -1.443  H16  HQ7  51  
HQ7  H17  H17  H  0  1  N  N  N  -11.443  -24.277   5.764   4.768   0.353  -0.879  H17  HQ7  52  
HQ7  H18  H18  H  0  1  N  N  N  -10.104  -21.208   6.110   6.719   1.909  -0.995  H18  HQ7  53  
HQ7  H19  H19  H  0  1  N  N  N  -10.908  -22.178   7.392   5.646   3.212  -1.560  H19  HQ7  54  
HQ7  H20  H20  H  0  1  N  N  N   -8.152  -21.865   9.528   8.436   4.984   0.029  H20  HQ7  55  
HQ7  H21  H21  H  0  1  N  N  N   -8.864  -27.186   0.740  -1.364  -1.212   1.557  H21  HQ7  56  
HQ7  H22  H22  H  0  1  N  N  N   -6.372  -33.713  -1.082  -5.652   4.218   0.736  H22  HQ7  57  
HQ7  H23  H23  H  0  1  N  N  N   -5.155  -32.654  -0.293  -5.884   4.484  -1.024  H23  HQ7  58  
HQ7  H24  H24  H  0  1  N  N  N   -8.473  -34.286   1.824  -8.012   2.943   0.327  H24  HQ7  59  
HQ7  H25  H25  H  0  1  N  N  N   -8.761  -33.843   0.107  -7.639   1.208   0.451  H25  HQ7  60  
HQ7  H26  H26  H  0  1  N  N  N   -7.541  -35.096   0.518  -6.895   2.361   1.584  H26  HQ7  61  
HQ7  H27  H27  H  0  1  N  N  N   -6.373  -33.748   2.907  -5.648   2.244  -2.510  H27  HQ7  62  
HQ7  H28  H28  H  0  1  N  N  N   -5.475  -34.535   1.564  -6.915   1.140  -1.925  H28  HQ7  63  
HQ7  H29  H29  H  0  1  N  N  N   -5.083  -32.847   2.040  -7.267   2.874  -2.121  H29  HQ7  64  
HQ7  H30  H30  H  0  1  N  N  N   -8.996  -29.590   3.522  -3.791  -1.577   0.905  H30  HQ7  65  
#   #
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
HQ7  C28  C29  SING  N  N   1  
HQ7  C28  C27  SING  N  N   2  
HQ7  O2   C1   SING  N  N   3  
HQ7  O2   C3   SING  N  N   4  
HQ7  C4   C3   DOUB  Y  N   5  
HQ7  C4   C5   SING  Y  N   6  
HQ7  C29  C30  SING  N  N   7  
HQ7  C3   N13  SING  Y  N   8  
HQ7  C5   C6   DOUB  Y  N   9  
HQ7  C27  C26  DOUB  Y  N  10  
HQ7  C27  C33  SING  Y  N  11  
HQ7  C26  C25  SING  Y  N  12  
HQ7  C31  C30  SING  N  N  13  
HQ7  C30  C33  SING  N  N  14  
HQ7  C30  C32  SING  N  N  15  
HQ7  N13  C12  DOUB  Y  N  16  
HQ7  C33  C34  DOUB  Y  N  17  
HQ7  C6   C12  SING  Y  N  18  
HQ7  C6   C7   SING  N  N  19  
HQ7  N24  C25  SING  N  N  20  
HQ7  N24  C22  SING  N  N  21  
HQ7  C25  C36  DOUB  Y  N  22  
HQ7  C12  C11  SING  N  N  23  
HQ7  C7   C22  SING  N  N  24  
HQ7  C7   N9   SING  N  N  25  
HQ7  C22  O23  DOUB  N  N  26  
HQ7  C34  C36  SING  Y  N  27  
HQ7  C34  F35  SING  N  N  28  
HQ7  N9   C10  SING  N  N  29  
HQ7  N9   C14  SING  N  N  30  
HQ7  C11  C10  SING  N  N  31  
HQ7  O15  C14  DOUB  N  N  32  
HQ7  C14  C16  SING  N  N  33  
HQ7  C16  C17  SING  N  N  34  
HQ7  C17  C18  SING  N  N  35  
HQ7  C18  C19  SING  N  N  36  
HQ7  O21  C19  DOUB  N  N  37  
HQ7  C19  O20  SING  N  N  38  
HQ7  C4   H1   SING  N  N  39  
HQ7  C5   H2   SING  N  N  40  
HQ7  C7   H3   SING  N  N  41  
HQ7  C10  H4   SING  N  N  42  
HQ7  C10  H5   SING  N  N  43  
HQ7  C17  H6   SING  N  N  44  
HQ7  C17  H7   SING  N  N  45  
HQ7  C26  H8   SING  N  N  46  
HQ7  C28  H9   SING  N  N  47  
HQ7  C28  H10  SING  N  N  48  
HQ7  C1   H11  SING  N  N  49  
HQ7  C1   H12  SING  N  N  50  
HQ7  C1   H13  SING  N  N  51  
HQ7  C11  H14  SING  N  N  52  
HQ7  C11  H15  SING  N  N  53  
HQ7  C16  H16  SING  N  N  54  
HQ7  C16  H17  SING  N  N  55  
HQ7  C18  H18  SING  N  N  56  
HQ7  C18  H19  SING  N  N  57  
HQ7  O20  H20  SING  N  N  58  
HQ7  N24  H21  SING  N  N  59  
HQ7  C29  H22  SING  N  N  60  
HQ7  C29  H23  SING  N  N  61  
HQ7  C31  H24  SING  N  N  62  
HQ7  C31  H25  SING  N  N  63  
HQ7  C31  H26  SING  N  N  64  
HQ7  C32  H27  SING  N  N  65  
HQ7  C32  H28  SING  N  N  66  
HQ7  C32  H29  SING  N  N  67  
HQ7  C36  H30  SING  N  N  68  
#   #
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
HQ7  SMILES            ACDLabs               12.01  "c1c(OC)nc4c(c1)C(C(=O)Nc3cc2CCC(c2c(c3)F)(C)C)N(CC4)C(CCCC(O)=O)=O"  
HQ7  InChI             InChI                 1.03   "InChI=1S/C26H30FN3O5/c1-26(2)11-9-15-13-16(14-18(27)23(15)26)28-25(34)24-17-7-8-20(35-3)29-19(17)10-12-30(24)21(31)5-4-6-22(32)33/h7-8,13-14,24H,4-6,9-12H2,1-3H3,(H,28,34)(H,32,33)/t24-/m1/s1"  
HQ7  InChIKey          InChI                 1.03   BENOEPUDOPGLCP-XMMPIXPASA-N  
HQ7  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc2[C@@H](N(CCc2n1)C(=O)CCCC(O)=O)C(=O)Nc3cc(F)c4c(CCC4(C)C)c3"  
HQ7  SMILES            CACTVS                3.385  "COc1ccc2[CH](N(CCc2n1)C(=O)CCCC(O)=O)C(=O)Nc3cc(F)c4c(CCC4(C)C)c3"  
HQ7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC1(CCc2c1c(cc(c2)NC(=O)[C@H]3c4ccc(nc4CCN3C(=O)CCCC(=O)O)OC)F)C"  
HQ7  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1(CCc2c1c(cc(c2)NC(=O)C3c4ccc(nc4CCN3C(=O)CCCC(=O)O)OC)F)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
HQ7  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid"  
HQ7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "5-[(5~{R})-5-[(7-fluoranyl-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]-5-oxidanylidene-pentanoic 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
HQ7  "Create component"  2018-07-16  RCSB  
HQ7  "Initial release"   2019-07-17  RCSB  
##
