data_LVH
#

_chem_comp.id                                   LVH
_chem_comp.name                                 "(~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H27 F3 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-16
_chem_comp.pdbx_modified_date                   2019-10-25
_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                       456.500
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LVH
_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       6SUO
_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
LVH  C1   C1   C  0  1  N  N  R  31.638   8.981  10.427  -2.468   1.714  -0.674  C1   LVH   1  
LVH  C2   C2   C  0  1  N  N  N  30.729   8.824  11.645  -2.686   0.495  -1.581  C2   LVH   2  
LVH  C3   C3   C  0  1  Y  N  N  29.599   9.813  11.607  -2.583  -0.730  -0.709  C3   LVH   3  
LVH  C7   C4   C  0  1  Y  N  N  25.831  10.454  13.360  -4.052  -4.612  -0.497  C7   LVH   4  
LVH  C8   C5   C  0  1  Y  N  N  26.499   9.302  13.774  -4.497  -3.862  -1.574  C8   LVH   5  
LVH  C9   C6   C  0  1  Y  N  N  27.754   8.986  13.263  -4.097  -2.565  -1.775  C9   LVH   6  
LVH  C10  C7   C  0  1  Y  N  N  28.360   9.836  12.339  -3.213  -2.022  -0.837  C10  LVH   7  
LVH  C11  C8   C  0  1  N  N  R  30.757  11.394   9.951  -0.985   0.413   0.868  C11  LVH   8  
LVH  C12  C9   C  0  1  N  N  N  30.137  11.277   8.552  -1.283   0.691   2.348  C12  LVH   9  
LVH  C13  C10  C  0  1  N  N  N  33.046  10.677   9.231  -0.931   2.835   0.824  C13  LVH  10  
LVH  C14  C11  C  0  1  N  N  N  34.438  10.651   9.841  -0.897   4.025  -0.136  C14  LVH  11  
LVH  C15  C12  C  0  1  N  N  N  35.491  11.000   8.817  -0.423   5.272   0.614  C15  LVH  12  
LVH  C16  C13  C  0  1  N  N  N  34.529  11.575  11.032   0.066   3.725  -1.287  C16  LVH  13  
LVH  C19  C14  C  0  1  Y  N  N  31.898  15.156  10.042   2.427  -0.983   1.689  C19  LVH  14  
LVH  C20  C15  C  0  1  Y  N  N  32.025  15.366  11.422   3.146  -0.656   0.535  C20  LVH  15  
LVH  C21  C16  C  0  1  N  N  N  32.467  16.665  11.959   4.566  -1.025   0.420  C21  LVH  16  
LVH  C22  C17  C  0  1  N  N  N  32.800  17.760  11.276   5.258  -0.707  -0.694  C22  LVH  17  
LVH  C24  C18  C  0  1  Y  N  N  31.777  14.318  12.315   2.510   0.024  -0.508  C24  LVH  18  
LVH  F2   F1   F  0  1  N  N  N  31.145  12.122  12.738   0.561   1.024  -1.401  F2   LVH  19  
LVH  C25  C19  C  0  1  Y  N  N  31.374  13.097  11.834   1.177   0.367  -0.394  C25  LVH  20  
LVH  C23  C20  C  0  1  N  N  N  33.362  18.981  11.907   6.668  -1.074  -0.808  C23  LVH  21  
LVH  O1   O1   O  0  1  N  N  N  33.644  19.956  11.086   7.219  -1.665   0.101  O1   LVH  22  
LVH  O    O2   O  0  1  N  N  N  33.555  19.057  13.120   7.360  -0.756  -1.922  O    LVH  23  
LVH  C18  C21  C  0  1  Y  N  N  31.473  13.934   9.575   1.093  -0.639   1.788  C18  LVH  24  
LVH  F1   F2   F  0  1  N  N  N  31.360  13.774   8.236   0.396  -0.954   2.902  F1   LVH  25  
LVH  C17  C22  C  0  1  Y  N  N  31.185  12.789  10.415   0.470   0.040   0.752  C17  LVH  26  
LVH  N1   N1   N  0  1  N  N  N  31.900  10.420  10.117  -1.228   1.608   0.073  N1   LVH  27  
LVH  F    F3   F  0  1  N  N  N  34.728   9.386  10.296  -2.180   4.249  -0.648  F    LVH  28  
LVH  C    C23  C  0  1  N  N  N  31.148   8.142   9.248  -3.671   1.890   0.253  C    LVH  29  
LVH  C4   C24  C  0  1  Y  N  N  29.625  10.944  10.836  -1.812  -0.758   0.402  C4   LVH  30  
LVH  N    N2   N  0  1  Y  N  N  28.478  11.682  11.047  -1.916  -1.989   0.995  N    LVH  31  
LVH  C5   C25  C  0  1  Y  N  N  27.681  11.010  11.956  -2.756  -2.785   0.269  C5   LVH  32  
LVH  C6   C26  C  0  1  Y  N  N  26.411  11.321  12.442  -3.178  -4.101   0.447  C6   LVH  33  
LVH  H1   H1   H  0  1  N  N  N  32.607   8.550  10.719  -2.413   2.606  -1.322  H1   LVH  34  
LVH  H2   H2   H  0  1  N  N  N  30.315   7.805  11.655  -3.675   0.545  -2.035  H2   LVH  35  
LVH  H3   H3   H  0  1  N  N  N  31.320   8.989  12.558  -1.921   0.467  -2.355  H3   LVH  36  
LVH  H4   H4   H  0  1  N  N  N  24.851  10.675  13.758  -4.398  -5.629  -0.391  H4   LVH  37  
LVH  H5   H5   H  0  1  N  N  N  26.037   8.648  14.499  -5.180  -4.314  -2.278  H5   LVH  38  
LVH  H6   H6   H  0  1  N  N  N  28.257   8.085  13.581  -4.450  -1.989  -2.618  H6   LVH  39  
LVH  H7   H7   H  0  1  N  N  N  29.309  11.995   8.456  -2.252   1.182   2.438  H7   LVH  40  
LVH  H8   H8   H  0  1  N  N  N  30.902  11.496   7.793  -1.300  -0.250   2.898  H8   LVH  41  
LVH  H9   H9   H  0  1  N  N  N  29.756  10.256   8.404  -0.509   1.338   2.759  H9   LVH  42  
LVH  H10  H10  H  0  1  N  N  N  32.901  11.674   8.789   0.038   2.736   1.314  H10  LVH  43  
LVH  H11  H11  H  0  1  N  N  N  33.023   9.917   8.437  -1.703   2.997   1.576  H11  LVH  44  
LVH  H12  H12  H  0  1  N  N  N  36.485  10.973   9.288   0.577   5.098   1.012  H12  LVH  45  
LVH  H13  H13  H  0  1  N  N  N  35.456  10.273   7.993  -0.398   6.120  -0.071  H13  LVH  46  
LVH  H14  H14  H  0  1  N  N  N  35.300  12.009   8.424  -1.109   5.486   1.433  H14  LVH  47  
LVH  H15  H15  H  0  1  N  N  N  33.755  11.305  11.766  -0.272   2.837  -1.821  H15  LVH  48  
LVH  H16  H16  H  0  1  N  N  N  35.522  11.480  11.495   0.090   4.573  -1.971  H16  LVH  49  
LVH  H17  H17  H  0  1  N  N  N  34.376  12.613  10.703   1.066   3.551  -0.888  H17  LVH  50  
LVH  H18  H18  H  0  1  N  N  N  32.133  15.950   9.349   2.912  -1.508   2.499  H18  LVH  51  
LVH  H19  H19  H  0  1  N  N  N  32.528  16.739  13.035   5.055  -1.550   1.228  H19  LVH  52  
LVH  H20  H20  H  0  1  N  N  N  32.653  17.759  10.206   4.769  -0.182  -1.501  H20  LVH  53  
LVH  H21  H21  H  0  1  N  N  N  31.902  14.469  13.377   3.060   0.280  -1.402  H21  LVH  54  
LVH  H22  H22  H  0  1  N  N  N  33.925  19.907  13.330   8.284  -1.039  -1.906  H22  LVH  55  
LVH  H24  H24  H  0  1  N  N  N  30.986   7.105   9.578  -3.789   0.998   0.869  H24  LVH  56  
LVH  H25  H25  H  0  1  N  N  N  30.203   8.559   8.869  -3.512   2.756   0.895  H25  LVH  57  
LVH  H26  H26  H  0  1  N  N  N  31.903   8.158   8.448  -4.571   2.040  -0.344  H26  LVH  58  
LVH  H27  H27  H  0  1  N  N  N  28.260  12.557  10.615  -1.461  -2.260   1.808  H27  LVH  59  
LVH  H28  H28  H  0  1  N  N  N  25.893  12.210  12.114  -2.839  -4.695   1.282  H28  LVH  60  
#   #
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
LVH  F1   C18  SING  N  N   1  
LVH  C12  C11  SING  N  N   2  
LVH  C15  C14  SING  N  N   3  
LVH  C13  C14  SING  N  N   4  
LVH  C13  N1   SING  N  N   5  
LVH  C    C1   SING  N  N   6  
LVH  C18  C19  DOUB  Y  N   7  
LVH  C18  C17  SING  Y  N   8  
LVH  C14  F    SING  N  N   9  
LVH  C14  C16  SING  N  N  10  
LVH  C11  N1   SING  N  N  11  
LVH  C11  C17  SING  N  N  12  
LVH  C11  C4   SING  N  N  13  
LVH  C19  C20  SING  Y  N  14  
LVH  N1   C1   SING  N  N  15  
LVH  C17  C25  DOUB  Y  N  16  
LVH  C1   C2   SING  N  N  17  
LVH  C4   N    SING  Y  N  18  
LVH  C4   C3   DOUB  Y  N  19  
LVH  N    C5   SING  Y  N  20  
LVH  O1   C23  DOUB  N  N  21  
LVH  C22  C23  SING  N  N  22  
LVH  C22  C21  DOUB  N  E  23  
LVH  C20  C21  SING  N  N  24  
LVH  C20  C24  DOUB  Y  N  25  
LVH  C3   C2   SING  N  N  26  
LVH  C3   C10  SING  Y  N  27  
LVH  C25  C24  SING  Y  N  28  
LVH  C25  F2   SING  N  N  29  
LVH  C23  O    SING  N  N  30  
LVH  C5   C10  DOUB  Y  N  31  
LVH  C5   C6   SING  Y  N  32  
LVH  C10  C9   SING  Y  N  33  
LVH  C6   C7   DOUB  Y  N  34  
LVH  C9   C8   DOUB  Y  N  35  
LVH  C7   C8   SING  Y  N  36  
LVH  C1   H1   SING  N  N  37  
LVH  C2   H2   SING  N  N  38  
LVH  C2   H3   SING  N  N  39  
LVH  C7   H4   SING  N  N  40  
LVH  C8   H5   SING  N  N  41  
LVH  C9   H6   SING  N  N  42  
LVH  C12  H7   SING  N  N  43  
LVH  C12  H8   SING  N  N  44  
LVH  C12  H9   SING  N  N  45  
LVH  C13  H10  SING  N  N  46  
LVH  C13  H11  SING  N  N  47  
LVH  C15  H12  SING  N  N  48  
LVH  C15  H13  SING  N  N  49  
LVH  C15  H14  SING  N  N  50  
LVH  C16  H15  SING  N  N  51  
LVH  C16  H16  SING  N  N  52  
LVH  C16  H17  SING  N  N  53  
LVH  C19  H18  SING  N  N  54  
LVH  C21  H19  SING  N  N  55  
LVH  C22  H20  SING  N  N  56  
LVH  C24  H21  SING  N  N  57  
LVH  O    H22  SING  N  N  58  
LVH  C    H24  SING  N  N  59  
LVH  C    H25  SING  N  N  60  
LVH  C    H26  SING  N  N  61  
LVH  N    H27  SING  N  N  62  
LVH  C6   H28  SING  N  N  63  
#   #
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
LVH  InChI             InChI                 1.03   "InChI=1S/C26H27F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30-24(18)26(4,31(15)14-25(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,30H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,26-/m1/s1"  
LVH  InChIKey          InChI                 1.03   QGICMPFWBJJTDL-OEFSXXAWSA-N  
LVH  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(N1CC(C)(C)F)c4c(F)cc(/C=C/C(O)=O)cc4F"  
LVH  SMILES            CACTVS                3.385  "C[CH]1Cc2c([nH]c3ccccc23)[C](C)(N1CC(C)(C)F)c4c(F)cc(C=CC(O)=O)cc4F"  
LVH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1Cc2c3ccccc3[nH]c2[C@@](N1CC(C)(C)F)(C)c4c(cc(cc4F)/C=C/C(=O)O)F"  
LVH  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1Cc2c3ccccc3[nH]c2C(N1CC(C)(C)F)(C)c4c(cc(cc4F)C=CC(=O)O)F"  
#
_pdbx_chem_comp_identifier.comp_id          LVH
_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       "(~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic 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
LVH  "Create component"  2019-09-16  PDBE  
LVH  "Initial release"   2019-10-30  RCSB  
##
