data_Q3Y
#

_chem_comp.id                                   Q3Y
_chem_comp.name                                 "(3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H21 Cl F N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-19
_chem_comp.pdbx_modified_date                   2020-02-28
_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                       457.882
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q3Y
_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       6UCG
_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
Q3Y  N1   N1   N   0  1  Y  N  N  -38.198  23.177  30.539   1.504  -1.011   0.175  N1   Q3Y   1  
Q3Y  C2   C1   C   0  1  Y  N  N  -39.045  24.715  28.687   1.807  -3.534   0.037  C2   Q3Y   2  
Q3Y  C4   C2   C   0  1  Y  N  N  -37.677  25.317  30.593  -0.292  -2.339   0.119  C4   Q3Y   3  
Q3Y  C8   C3   C   0  1  Y  N  N  -38.257  20.729  31.131   3.061   0.876   0.139  C8   Q3Y   4  
Q3Y  C7   C4   C   0  1  N  N  N  -38.658  21.879  30.231   2.779  -0.572   0.182  C7   Q3Y   5  
Q3Y  C6   C5   C   0  1  Y  N  N  -37.045  24.619  31.717  -0.712  -0.937   0.203  C6   Q3Y   6  
Q3Y  C9   C6   C   0  1  Y  N  N  -39.208  20.133  32.001   3.112   1.545  -1.086  C9   Q3Y   7  
Q3Y  C10  C7   C   0  1  Y  N  N  -38.771  19.125  32.860   3.371   2.899  -1.119  C10  Q3Y   8  
Q3Y  C5   C8   C   0  1  Y  N  N  -37.589  26.607  30.082  -0.980  -3.555   0.062  C5   Q3Y   9  
Q3Y  C13  C9   C   0  1  Y  N  N  -36.932  20.282  31.162   3.273   1.586   1.324  C13  Q3Y  10  
Q3Y  C12  C10  C   0  1  Y  N  N  -36.521  19.281  32.028   3.531   2.942   1.275  C12  Q3Y  11  
Q3Y  C11  C11  C   0  1  Y  N  N  -37.445  18.706  32.881   3.580   3.596   0.058  C11  Q3Y  12  
Q3Y  C17  C12  C   0  1  N  N  N  -36.700  26.166  33.571  -2.079   0.906   0.749  C17  Q3Y  13  
Q3Y  C16  C13  C   0  1  N  N  N  -41.374  20.884  33.313   2.627   1.606  -3.636  C16  Q3Y  14  
Q3Y  C15  C14  C   0  1  N  N  N  -41.061  21.982  32.377   3.965   0.889  -3.450  C15  Q3Y  15  
Q3Y  C14  C15  C   0  1  N  N  N  -40.664  20.575  32.024   2.885   0.788  -2.370  C14  Q3Y  16  
Q3Y  N    N2   N   0  1  Y  N  N  -37.385  23.366  31.650   0.367  -0.199   0.228  N    Q3Y  17  
Q3Y  C    C16  C   0  1  Y  N  N  -38.205  26.988  28.915  -0.273  -4.736  -0.014  C    Q3Y  18  
Q3Y  O    O1   O   0  1  N  N  N  -39.338  21.662  29.242   3.695  -1.369   0.225  O    Q3Y  19  
Q3Y  C22  C17  C   0  1  N  N  N  -33.469  26.769  35.670  -5.712   1.586  -0.249  C22  Q3Y  20  
Q3Y  C20  C18  C   0  1  N  N  N  -34.063  24.922  33.960  -4.146  -0.207  -0.948  C20  Q3Y  21  
Q3Y  C19  C19  C   0  1  N  N  R  -34.574  26.036  34.887  -4.259   1.227  -0.426  C19  Q3Y  22  
Q3Y  O2   O2   O   0  1  N  N  N  -33.766  27.879  36.173  -6.543   1.559  -1.304  O2   Q3Y  23  
Q3Y  O1   O3   O   0  1  N  N  N  -32.355  26.198  35.809  -6.129   1.898   0.841  O1   Q3Y  24  
Q3Y  C18  C20  C   0  1  N  N  S  -35.526  26.966  34.115  -3.539   1.330   0.922  C18  Q3Y  25  
Q3Y  O3   O4   O   0  1  N  N  N  -36.030  28.000  34.965  -3.592   2.679   1.390  O3   Q3Y  26  
Q3Y  C21  C21  C   0  1  N  N  N  -35.220  24.178  33.278  -2.668  -0.587  -1.067  C21  Q3Y  27  
Q3Y  N2   N3   N   0  1  N  N  N  -36.212  25.100  32.694  -2.025  -0.473   0.248  N2   Q3Y  28  
Q3Y  F    F1   F   0  1  N  N  N  -36.862  27.529  30.764  -2.331  -3.572   0.081  F    Q3Y  29  
Q3Y  C3   C22  C   0  1  Y  N  N  -38.395  24.364  29.871   1.114  -2.331   0.108  C3   Q3Y  30  
Q3Y  C1   C23  C   0  1  Y  N  N  -38.947  26.032  28.219   1.115  -4.724  -0.021  C1   Q3Y  31  
Q3Y  CL   CL1  CL  0  0  N  N  N  -35.755  20.989  30.105   3.211   0.766   2.853  CL   Q3Y  32  
Q3Y  H1   H1   H   0  1  N  N  N  -39.616  23.981  28.138   2.887  -3.536   0.027  H1   Q3Y  33  
Q3Y  H2   H2   H   0  1  N  N  N  -39.481  18.658  33.526   3.410   3.417  -2.066  H2   Q3Y  34  
Q3Y  H3   H3   H   0  1  N  N  N  -35.492  18.954  32.036   3.695   3.493   2.190  H3   Q3Y  35  
Q3Y  H4   H4   H   0  1  N  N  N  -37.136  17.930  33.565   3.783   4.656   0.026  H4   Q3Y  36  
Q3Y  H5   H5   H   0  1  N  N  N  -37.363  26.833  33.000  -1.590   1.571   0.036  H5   Q3Y  37  
Q3Y  H6   H6   H   0  1  N  N  N  -37.259  25.722  34.408  -1.568   0.964   1.709  H6   Q3Y  38  
Q3Y  H7   H7   H   0  1  N  N  N  -42.417  20.565  33.455   2.620   2.692  -3.542  H7   Q3Y  39  
Q3Y  H8   H8   H   0  1  N  N  N  -40.834  20.807  34.268   1.933   1.194  -4.369  H8   Q3Y  40  
Q3Y  H9   H9   H   0  1  N  N  N  -40.289  22.721  32.637   4.151   0.005  -4.059  H9   Q3Y  41  
Q3Y  H10  H10  H   0  1  N  N  N  -41.872  22.478  31.823   4.839   1.503  -3.233  H10  Q3Y  42  
Q3Y  H11  H11  H   0  1  N  N  N  -41.293  20.100  31.257   2.362  -0.163  -2.269  H11  Q3Y  43  
Q3Y  H12  H12  H   0  1  N  N  N  -38.118  27.999  28.546  -0.802  -5.677  -0.058  H12  Q3Y  44  
Q3Y  H13  H13  H   0  1  N  N  N  -33.478  24.204  34.554  -4.641  -0.887  -0.255  H13  Q3Y  45  
Q3Y  H14  H14  H   0  1  N  N  N  -33.420  25.368  33.187  -4.620  -0.277  -1.927  H14  Q3Y  46  
Q3Y  H15  H15  H   0  1  N  N  N  -35.194  25.534  35.644  -3.799   1.912  -1.138  H15  Q3Y  47  
Q3Y  H16  H16  H   0  1  N  N  N  -33.026  28.212  36.667  -7.466   1.797  -1.141  H16  Q3Y  48  
Q3Y  H17  H17  H   0  1  N  N  N  -34.976  27.407  33.270  -4.025   0.674   1.645  H17  Q3Y  49  
Q3Y  H18  H18  H   0  1  N  N  N  -35.305  28.507  35.311  -3.152   2.818   2.240  H18  Q3Y  50  
Q3Y  H19  H19  H   0  1  N  N  N  -35.722  23.545  34.024  -2.584  -1.613  -1.426  H19  Q3Y  51  
Q3Y  H20  H20  H   0  1  N  N  N  -34.810  23.546  32.477  -2.176   0.085  -1.771  H20  Q3Y  52  
Q3Y  H21  H21  H   0  1  N  N  N  -39.453  26.312  27.307   1.658  -5.656  -0.075  H21  Q3Y  53  
#   #
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
Q3Y  C1   C2   DOUB  Y  N   1  
Q3Y  C1   C    SING  Y  N   2  
Q3Y  C2   C3   SING  Y  N   3  
Q3Y  C    C5   DOUB  Y  N   4  
Q3Y  O    C7   DOUB  N  N   5  
Q3Y  C3   N1   SING  Y  N   6  
Q3Y  C3   C4   DOUB  Y  N   7  
Q3Y  C5   C4   SING  Y  N   8  
Q3Y  C5   F    SING  N  N   9  
Q3Y  CL   C13  SING  N  N  10  
Q3Y  C7   N1   SING  N  N  11  
Q3Y  C7   C8   SING  N  N  12  
Q3Y  N1   N    SING  Y  N  13  
Q3Y  C4   C6   SING  Y  N  14  
Q3Y  C8   C13  DOUB  Y  N  15  
Q3Y  C8   C9   SING  Y  N  16  
Q3Y  C13  C12  SING  Y  N  17  
Q3Y  N    C6   DOUB  Y  N  18  
Q3Y  C6   N2   SING  N  N  19  
Q3Y  C9   C14  SING  N  N  20  
Q3Y  C9   C10  DOUB  Y  N  21  
Q3Y  C14  C15  SING  N  N  22  
Q3Y  C14  C16  SING  N  N  23  
Q3Y  C12  C11  DOUB  Y  N  24  
Q3Y  C15  C16  SING  N  N  25  
Q3Y  N2   C21  SING  N  N  26  
Q3Y  N2   C17  SING  N  N  27  
Q3Y  C10  C11  SING  Y  N  28  
Q3Y  C21  C20  SING  N  N  29  
Q3Y  C17  C18  SING  N  N  30  
Q3Y  C20  C19  SING  N  N  31  
Q3Y  C18  C19  SING  N  N  32  
Q3Y  C18  O3   SING  N  N  33  
Q3Y  C19  C22  SING  N  N  34  
Q3Y  C22  O1   DOUB  N  N  35  
Q3Y  C22  O2   SING  N  N  36  
Q3Y  C2   H1   SING  N  N  37  
Q3Y  C10  H2   SING  N  N  38  
Q3Y  C12  H3   SING  N  N  39  
Q3Y  C11  H4   SING  N  N  40  
Q3Y  C17  H5   SING  N  N  41  
Q3Y  C17  H6   SING  N  N  42  
Q3Y  C16  H7   SING  N  N  43  
Q3Y  C16  H8   SING  N  N  44  
Q3Y  C15  H9   SING  N  N  45  
Q3Y  C15  H10  SING  N  N  46  
Q3Y  C14  H11  SING  N  N  47  
Q3Y  C    H12  SING  N  N  48  
Q3Y  C20  H13  SING  N  N  49  
Q3Y  C20  H14  SING  N  N  50  
Q3Y  C19  H15  SING  N  N  51  
Q3Y  O2   H16  SING  N  N  52  
Q3Y  C18  H17  SING  N  N  53  
Q3Y  O3   H18  SING  N  N  54  
Q3Y  C21  H19  SING  N  N  55  
Q3Y  C21  H20  SING  N  N  56  
Q3Y  C1   H21  SING  N  N  57  
#   #
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
Q3Y  SMILES            ACDLabs               12.01  "n1(nc(c2c(F)cccc12)N3CC(C(C(=O)O)CC3)O)C(c4c(cccc4C5CC5)Cl)=O"  
Q3Y  InChI             InChI                 1.03   "InChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m1/s1"  
Q3Y  InChIKey          InChI                 1.03   IBIKHMZPHNKTHM-RDTXWAMCSA-N  
Q3Y  SMILES_CANONICAL  CACTVS                3.385  "O[C@@H]1CN(CC[C@H]1C(O)=O)c2nn(C(=O)c3c(Cl)cccc3C4CC4)c5cccc(F)c25"  
Q3Y  SMILES            CACTVS                3.385  "O[CH]1CN(CC[CH]1C(O)=O)c2nn(C(=O)c3c(Cl)cccc3C4CC4)c5cccc(F)c25"  
Q3Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)N4CC[C@H]([C@@H](C4)O)C(=O)O)F)C5CC5"  
Q3Y  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)N4CCC(C(C4)O)C(=O)O)F)C5CC5"  
#   #
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
Q3Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid"  
Q3Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S},4~{R})-1-[1-(2-chloranyl-6-cyclopropyl-phenyl)carbonyl-4-fluoranyl-indazol-3-yl]-3-oxidanyl-piperidine-4-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
Q3Y  "Create component"  2019-09-19  RCSB  
Q3Y  "Initial release"   2020-03-04  RCSB  
##
