data_VQI
# 
_chem_comp.id                                    VQI 
_chem_comp.name                                  "(E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H27 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-14 
_chem_comp.pdbx_modified_date                    2016-02-05 
_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                        365.465 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VQI 
_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        5FQV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
VQI C1   C1   C 0 1 N N N 19.089 25.116 64.663 -2.275 4.287  -0.599 C1   VQI 1  
VQI C2   C2   C 0 1 Y N N 17.528 25.330 64.535 -2.668 2.882  -0.219 C2   VQI 2  
VQI C3   C3   C 0 1 Y N N 16.863 24.157 64.379 -1.940 1.809  -0.691 C3   VQI 3  
VQI C4   C4   C 0 1 Y N N 15.445 24.274 64.166 -2.295 0.513  -0.346 C4   VQI 4  
VQI C5   C5   C 0 1 Y N N 14.886 25.504 64.223 -3.379 0.295  0.478  C5   VQI 5  
VQI C6   C6   C 0 1 Y N N 15.565 26.718 64.371 -4.114 1.370  0.952  C6   VQI 6  
VQI C7   C7   C 0 1 Y N N 16.948 26.588 64.594 -3.758 2.665  0.610  C7   VQI 7  
VQI O8   O8   O 0 1 N N N 17.713 27.706 64.797 -4.478 3.717  1.081  O8   VQI 8  
VQI C9   C9   C 0 1 N N N 13.359 25.690 64.064 -3.794 -1.095 0.888  C9   VQI 9  
VQI C10  C10  C 0 1 N N N 12.854 24.493 63.267 -3.156 -2.126 -0.043 C10  VQI 10 
VQI N11  N11  N 0 1 N N N 13.136 23.259 64.039 -1.713 -1.849 -0.127 N11  VQI 11 
VQI C12  C12  C 0 1 N N R 14.641 23.073 64.113 -1.475 -0.624 -0.897 C12  VQI 12 
VQI C13  C13  C 0 1 Y N N 14.907 22.133 65.242 -0.013 -0.265 -0.820 C13  VQI 13 
VQI C14  C14  C 0 1 Y N N 14.731 22.663 66.567 0.643  0.193  -1.950 C14  VQI 14 
VQI C15  C15  C 0 1 Y N N 14.960 21.841 67.718 1.981  0.523  -1.888 C15  VQI 15 
VQI C16  C16  C 0 1 Y N N 15.366 20.529 67.519 2.674  0.394  -0.680 C16  VQI 16 
VQI C17  C17  C 0 1 Y N N 15.536 20.047 66.182 2.004  -0.070 0.456  C17  VQI 17 
VQI C18  C18  C 0 1 Y N N 15.304 20.841 65.014 0.665  -0.391 0.380  C18  VQI 18 
VQI C19  C19  C 0 1 N N N 15.590 19.522 68.628 4.102  0.743  -0.606 C19  VQI 19 
VQI C20  C20  C 0 1 N N N 15.985 19.954 69.842 4.767  0.617  0.561  C20  VQI 20 
VQI C21  C21  C 0 1 N N N 16.156 18.916 70.903 6.186  0.964  0.634  C21  VQI 21 
VQI O22  O22  O 0 1 N N N 15.886 17.715 70.697 6.766  1.367  -0.356 O22  VQI 22 
VQI O23  O23  O 0 1 N N N 16.549 19.352 72.084 6.852  0.839  1.801  O23  VQI 23 
VQI C24  C24  C 0 1 N N N 12.539 22.031 63.486 -0.992 -2.987 -0.712 C24  VQI 24 
VQI C25  C25  C 0 1 N N N 11.120 21.748 64.186 -1.078 -4.187 0.234  C25  VQI 25 
VQI C26  C26  C 0 1 N N N 11.215 21.600 65.729 -0.435 -5.406 -0.429 C26  VQI 26 
VQI C27  C27  C 0 1 N N N 10.470 20.501 63.640 -0.338 -3.864 1.534  C27  VQI 27 
VQI H11C H11C H 0 0 N N N 19.548 25.153 63.664 -2.792 4.573  -1.515 H11C VQI 28 
VQI H12C H12C H 0 0 N N N 19.517 25.910 65.293 -2.552 4.971  0.204  H12C VQI 29 
VQI H13C H13C H 0 0 N N N 19.288 24.136 65.122 -1.198 4.332  -0.760 H13C VQI 30 
VQI H3   H3   H 0 1 N N N 17.364 23.201 64.412 -1.089 1.979  -1.333 H3   VQI 31 
VQI H12  H12  H 0 1 N N N 14.926 22.540 63.194 -1.749 -0.794 -1.938 H12  VQI 32 
VQI H6   H6   H 0 1 N N N 15.069 27.676 64.318 -4.965 1.198  1.594  H6   VQI 33 
VQI H91C H91C H 0 0 N N N 12.876 25.719 65.052 -3.470 -1.281 1.912  H91C VQI 34 
VQI H92C H92C H 0 0 N N N 13.145 26.624 63.523 -4.879 -1.180 0.832  H92C VQI 35 
VQI H8   H8   H 0 1 N N N 17.155 28.474 64.809 -5.215 3.977  0.511  H8   VQI 36 
VQI H101 H101 H 0 0 N N N 11.771 24.588 63.102 -3.314 -3.128 0.357  H101 VQI 37 
VQI H102 H102 H 0 0 N N N 13.370 24.449 62.297 -3.602 -2.050 -1.034 H102 VQI 38 
VQI H241 H241 H 0 0 N N N 12.393 22.152 62.402 -1.441 -3.248 -1.671 H241 VQI 39 
VQI H242 H242 H 0 0 N N N 13.213 21.182 63.672 0.054  -2.717 -0.862 H242 VQI 40 
VQI H14  H14  H 0 1 N N N 14.423 23.690 66.696 0.106  0.292  -2.881 H14  VQI 41 
VQI H18  H18  H 0 1 N N N 15.433 20.447 64.017 0.145  -0.744 1.258  H18  VQI 42 
VQI H15  H15  H 0 1 N N N 14.820 22.232 68.715 2.491  0.880  -2.770 H15  VQI 43 
VQI H17  H17  H 0 1 N N N 15.858 19.025 66.047 2.533  -0.172 1.392  H17  VQI 44 
VQI H19  H19  H 0 1 N N N 15.435 18.469 68.448 4.617  1.100  -1.486 H19  VQI 45 
VQI H20  H20  H 0 1 N N N 16.169 21.000 70.038 4.252  0.260  1.440  H20  VQI 46 
VQI H23  H23  H 0 1 N N N 16.582 18.626 72.695 7.784  1.092  1.751  H23  VQI 47 
VQI H25  H25  H 0 1 N N N 10.469 22.607 63.967 -2.123 -4.401 0.454  H25  VQI 48 
VQI H261 H261 H 0 0 N N N 10.214 21.409 66.142 0.611  -5.192 -0.649 H261 VQI 49 
VQI H262 H262 H 0 0 N N N 11.880 20.759 65.976 -0.496 -6.261 0.245  H262 VQI 50 
VQI H263 H263 H 0 0 N N N 11.619 22.527 66.162 -0.962 -5.636 -1.355 H263 VQI 51 
VQI H271 H271 H 0 0 N N N 9.504  20.341 64.141 -0.400 -4.719 2.208  H271 VQI 52 
VQI H272 H272 H 0 0 N N N 10.307 20.616 62.558 0.707  -3.649 1.314  H272 VQI 53 
VQI H273 H273 H 0 0 N N N 11.125 19.636 63.822 -0.796 -2.995 2.007  H273 VQI 54 
# 
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 
VQI C1  C2   SING N N 1  
VQI C2  C3   SING Y N 2  
VQI C2  C7   DOUB Y N 3  
VQI C3  C4   DOUB Y N 4  
VQI C4  C5   SING Y N 5  
VQI C4  C12  SING N N 6  
VQI C5  C6   DOUB Y N 7  
VQI C5  C9   SING N N 8  
VQI C6  C7   SING Y N 9  
VQI C7  O8   SING N N 10 
VQI C9  C10  SING N N 11 
VQI C10 N11  SING N N 12 
VQI N11 C12  SING N N 13 
VQI N11 C24  SING N N 14 
VQI C12 C13  SING N N 15 
VQI C13 C14  SING Y N 16 
VQI C13 C18  DOUB Y N 17 
VQI C14 C15  DOUB Y N 18 
VQI C15 C16  SING Y N 19 
VQI C16 C17  DOUB Y N 20 
VQI C16 C19  SING N N 21 
VQI C17 C18  SING Y N 22 
VQI C19 C20  DOUB N E 23 
VQI C20 C21  SING N N 24 
VQI C21 O22  DOUB N N 25 
VQI C21 O23  SING N N 26 
VQI C24 C25  SING N N 27 
VQI C25 C26  SING N N 28 
VQI C25 C27  SING N N 29 
VQI C1  H11C SING N N 30 
VQI C1  H12C SING N N 31 
VQI C1  H13C SING N N 32 
VQI C3  H3   SING N N 33 
VQI C12 H12  SING N N 34 
VQI C6  H6   SING N N 35 
VQI C9  H91C SING N N 36 
VQI C9  H92C SING N N 37 
VQI O8  H8   SING N N 38 
VQI C10 H101 SING N N 39 
VQI C10 H102 SING N N 40 
VQI C24 H241 SING N N 41 
VQI C24 H242 SING N N 42 
VQI C14 H14  SING N N 43 
VQI C18 H18  SING N N 44 
VQI C15 H15  SING N N 45 
VQI C17 H17  SING N N 46 
VQI C19 H19  SING N N 47 
VQI C20 H20  SING N N 48 
VQI O23 H23  SING N N 49 
VQI C25 H25  SING N N 50 
VQI C26 H261 SING N N 51 
VQI C26 H262 SING N N 52 
VQI C26 H263 SING N N 53 
VQI C27 H271 SING N N 54 
VQI C27 H272 SING N N 55 
VQI C27 H273 SING N N 56 
# 
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 
VQI InChI            InChI                1.03  "InChI=1S/C23H27NO3/c1-15(2)14-24-11-10-19-13-21(25)16(3)12-20(19)23(24)18-7-4-17(5-8-18)6-9-22(26)27/h4-9,12-13,15,23,25H,10-11,14H2,1-3H3,(H,26,27)/b9-6+/t23-/m1/s1" 
VQI InChIKey         InChI                1.03  GPXQLFBYCIDAAI-MFJULSPGSA-N                                                                                                                                             
VQI SMILES_CANONICAL CACTVS               3.385 "CC(C)CN1CCc2cc(O)c(C)cc2[C@H]1c3ccc(\C=C\C(O)=O)cc3"                                                                                                                   
VQI SMILES           CACTVS               3.385 "CC(C)CN1CCc2cc(O)c(C)cc2[CH]1c3ccc(C=CC(O)=O)cc3"                                                                                                                      
VQI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1O)CCN([C@@H]2c3ccc(cc3)/C=C/C(=O)O)CC(C)C"                                                                                                                  
VQI SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1O)CCN(C2c3ccc(cc3)C=CC(=O)O)CC(C)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 
VQI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E)-3-[4-[(1R)-7-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydro-1H-isoquinolin-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 
VQI "Create component"   2015-12-14 EBI  
VQI "Other modification" 2016-02-02 EBI  
VQI "Initial release"    2016-02-10 RCSB 
# 
