data_ZVY
# 
_chem_comp.id                                    ZVY 
_chem_comp.name                                  "2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-03-22 
_chem_comp.pdbx_modified_date                    2013-05-10 
_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                        428.483 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZVY 
_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        4BFY 
_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 
ZVY NAA  NAA  N 0 1 N N N -67.340 -1.566  22.672 3.837  5.743  -0.567 NAA  ZVY 1  
ZVY OAB  OAB  O 0 1 N N N -71.747 -12.485 20.966 -8.046 -1.779 -1.183 OAB  ZVY 2  
ZVY OAC  OAC  O 0 1 N N N -71.609 -13.144 18.876 -6.801 -2.599 0.448  OAC  ZVY 3  
ZVY CAD  CAD  C 0 1 N N N -68.000 -2.482  22.371 2.940  5.051  -0.484 CAD  ZVY 4  
ZVY CAE  CAE  C 0 1 Y N N -63.734 -14.103 22.833 6.106  -3.627 -1.272 CAE  ZVY 5  
ZVY CAF  CAF  C 0 1 Y N N -63.280 -13.384 21.726 5.019  -4.443 -0.986 CAF  ZVY 6  
ZVY CAG  CAG  C 0 1 Y N N -64.922 -13.729 23.480 6.083  -2.306 -0.871 CAG  ZVY 7  
ZVY CAH  CAH  C 0 1 Y N N -64.060 -12.305 21.275 3.945  -3.898 -0.305 CAH  ZVY 8  
ZVY CAI  CAI  C 0 1 Y N N -68.129 -4.631  21.510 1.403  3.424  -1.482 CAI  ZVY 9  
ZVY CAJ  CAJ  C 0 1 Y N N -70.045 -3.627  22.371 1.111  4.081  0.829  CAJ  ZVY 10 
ZVY CAK  CAK  C 0 1 Y N N -73.096 -8.180  21.251 -3.703 0.867  -0.823 CAK  ZVY 11 
ZVY CAL  CAL  C 0 1 Y N N -68.878 -5.772  21.229 0.319  2.581  -1.378 CAL  ZVY 12 
ZVY CAM  CAM  C 0 1 Y N N -70.786 -4.777  22.077 0.031  3.234  0.932  CAM  ZVY 13 
ZVY CAN  CAN  C 0 1 Y N N -72.307 -7.066  21.519 -2.624 1.720  -0.923 CAN  ZVY 14 
ZVY CAO  CAO  C 0 1 Y N N -71.166 -9.277  20.311 -2.636 -0.280 1.004  CAO  ZVY 15 
ZVY CAP  CAP  C 0 1 N N N -68.075 -9.661  21.887 0.503  -1.606 0.821  CAP  ZVY 16 
ZVY CAQ  CAQ  C 0 1 N N N -66.834 -9.267  19.802 2.002  -0.023 1.872  CAQ  ZVY 17 
ZVY CAR  CAR  C 0 1 N N N -67.438 -11.027 22.001 1.668  -2.164 -0.001 CAR  ZVY 18 
ZVY CAS  CAS  C 0 1 N N N -66.004 -10.529 20.063 3.167  -0.581 1.051  CAS  ZVY 19 
ZVY CAT  CAT  C 0 1 N N N -72.994 -11.272 19.312 -5.850 -0.766 -0.687 CAT  ZVY 20 
ZVY CAU  CAU  C 0 1 N N N -68.898 -8.170  20.186 -0.382 0.403  1.842  CAU  ZVY 21 
ZVY NAV  NAV  N 0 1 Y N N -65.638 -12.676 23.029 5.043  -1.812 -0.228 NAV  ZVY 22 
ZVY OAW  OAW  O 0 1 N N N -73.313 -10.389 20.386 -4.778 -0.972 0.234  OAW  ZVY 23 
ZVY CAX  CAX  C 0 1 N N N -72.054 -12.372 19.751 -6.934 -1.782 -0.432 CAX  ZVY 24 
ZVY CAY  CAY  C 0 1 Y N N -68.701 -3.533  22.092 1.809  4.179  -0.378 CAY  ZVY 25 
ZVY CAZ  CAZ  C 0 1 Y N N -72.525 -9.294  20.648 -3.713 -0.134 0.139  CAZ  ZVY 26 
ZVY CBA  CBA  C 0 1 Y N N -70.216 -5.879  21.493 -0.373 2.480  -0.170 CBA  ZVY 27 
ZVY CBB  CBB  C 0 1 Y N N -70.371 -8.163  20.581 -1.550 0.563  0.903  CBB  ZVY 28 
ZVY CBC  CBC  C 0 1 Y N N -65.266 -11.961 21.930 3.990  -2.559 0.068  CBC  ZVY 29 
ZVY CBD  CBD  C 0 1 Y N N -70.949 -7.033  21.190 -1.539 1.572  -0.059 CBD  ZVY 30 
ZVY NBE  NBE  N 0 1 N N N -68.171 -9.403  20.442 0.751  -0.189 1.118  NBE  ZVY 31 
ZVY NBF  NBF  N 0 1 N N N -66.065 -10.870 21.518 2.918  -1.998 0.753  NBF  ZVY 32 
ZVY HOAB HOAB H 0 0 N N N -71.154 -13.219 21.076 -8.713 -2.450 -0.982 HOAB ZVY 33 
ZVY HAE  HAE  H 0 1 N N N -63.169 -14.950 23.193 6.962  -4.023 -1.798 HAE  ZVY 34 
ZVY HAF  HAF  H 0 1 N N N -62.357 -13.649 21.231 5.013  -5.479 -1.289 HAF  ZVY 35 
ZVY HAG  HAG  H 0 1 N N N -65.265 -14.284 24.341 6.928  -1.669 -1.088 HAG  ZVY 36 
ZVY HAH  HAH  H 0 1 N N N -63.735 -11.732 20.419 3.084  -4.504 -0.067 HAH  ZVY 37 
ZVY HAI  HAI  H 0 1 N N N -67.078 -4.613  21.264 1.941  3.498  -2.415 HAI  ZVY 38 
ZVY HAJ  HAJ  H 0 1 N N N -70.544 -2.787  22.831 1.424  4.665  1.682  HAJ  ZVY 39 
ZVY HAK  HAK  H 0 1 N N N -74.145 -8.179  21.510 -4.544 0.981  -1.491 HAK  ZVY 40 
ZVY HAL  HAL  H 0 1 N N N -68.376 -6.616  20.779 0.005  1.998  -2.230 HAL  ZVY 41 
ZVY HAM  HAM  H 0 1 N N N -71.839 -4.797  22.317 -0.503 3.152  1.867  HAM  ZVY 42 
ZVY HAN  HAN  H 0 1 N N N -72.755 -6.205  21.993 -2.619 2.501  -1.668 HAN  ZVY 43 
ZVY HAO  HAO  H 0 1 N N N -70.726 -10.140 19.834 -2.645 -1.061 1.749  HAO  ZVY 44 
ZVY HAP  HAP  H 0 1 N N N -67.447 -8.900  22.374 -0.422 -1.702 0.252  HAP  ZVY 45 
ZVY HAPA HAPA H 0 0 N N N -69.074 -9.661  22.347 0.415  -2.164 1.753  HAPA ZVY 46 
ZVY HAQ  HAQ  H 0 1 N N N -66.314 -8.394  20.224 1.931  -0.563 2.816  HAQ  ZVY 47 
ZVY HAQA HAQA H 0 0 N N N -66.960 -9.130  18.718 2.170  1.036  2.069  HAQA ZVY 48 
ZVY HAR  HAR  H 0 1 N N N -67.439 -11.364 23.048 1.499  -3.223 -0.198 HAR  ZVY 49 
ZVY HARA HARA H 0 0 N N N -67.981 -11.756 21.381 1.737  -1.625 -0.945 HARA ZVY 50 
ZVY HAS  HAS  H 0 1 N N N -66.410 -11.364 19.473 3.254  -0.023 0.118  HAS  ZVY 51 
ZVY HASA HASA H 0 0 N N N -64.959 -10.348 19.772 4.091  -0.485 1.620  HASA ZVY 52 
ZVY HAT  HAT  H 0 1 N N N -72.516 -10.695 18.507 -6.255 0.238  -0.555 HAT  ZVY 53 
ZVY HATA HATA H 0 0 N N N -73.923 -11.726 18.936 -5.480 -0.877 -1.706 HATA ZVY 54 
ZVY HAU  HAU  H 0 1 N N N -68.398 -7.364  20.742 -0.094 1.380  2.232  HAU  ZVY 55 
ZVY HAUA HAUA H 0 0 N N N -68.839 -7.963  19.107 -0.666 -0.249 2.668  HAUA ZVY 56 
# 
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 
ZVY CAD NAA  TRIP N N 1  
ZVY CAX OAB  SING N N 2  
ZVY OAB HOAB SING N N 3  
ZVY OAC CAX  DOUB N N 4  
ZVY CAY CAD  SING N N 5  
ZVY CAF CAE  DOUB Y N 6  
ZVY CAE CAG  SING Y N 7  
ZVY CAE HAE  SING N N 8  
ZVY CAH CAF  SING Y N 9  
ZVY CAF HAF  SING N N 10 
ZVY NAV CAG  DOUB Y N 11 
ZVY CAG HAG  SING N N 12 
ZVY CAH CBC  DOUB Y N 13 
ZVY CAH HAH  SING N N 14 
ZVY CAL CAI  DOUB Y N 15 
ZVY CAI CAY  SING Y N 16 
ZVY CAI HAI  SING N N 17 
ZVY CAM CAJ  SING Y N 18 
ZVY CAY CAJ  DOUB Y N 19 
ZVY CAJ HAJ  SING N N 20 
ZVY CAZ CAK  DOUB Y N 21 
ZVY CAK CAN  SING Y N 22 
ZVY CAK HAK  SING N N 23 
ZVY CAL CBA  SING Y N 24 
ZVY CAL HAL  SING N N 25 
ZVY CBA CAM  DOUB Y N 26 
ZVY CAM HAM  SING N N 27 
ZVY CBD CAN  DOUB Y N 28 
ZVY CAN HAN  SING N N 29 
ZVY CAO CBB  DOUB Y N 30 
ZVY CAO CAZ  SING Y N 31 
ZVY CAO HAO  SING N N 32 
ZVY NBE CAP  SING N N 33 
ZVY CAP CAR  SING N N 34 
ZVY CAP HAP  SING N N 35 
ZVY CAP HAPA SING N N 36 
ZVY CAQ CAS  SING N N 37 
ZVY CAQ NBE  SING N N 38 
ZVY CAQ HAQ  SING N N 39 
ZVY CAQ HAQA SING N N 40 
ZVY NBF CAR  SING N N 41 
ZVY CAR HAR  SING N N 42 
ZVY CAR HARA SING N N 43 
ZVY CAS NBF  SING N N 44 
ZVY CAS HAS  SING N N 45 
ZVY CAS HASA SING N N 46 
ZVY CAT CAX  SING N N 47 
ZVY CAT OAW  SING N N 48 
ZVY CAT HAT  SING N N 49 
ZVY CAT HATA SING N N 50 
ZVY CAU NBE  SING N N 51 
ZVY CAU CBB  SING N N 52 
ZVY CAU HAU  SING N N 53 
ZVY CAU HAUA SING N N 54 
ZVY CBC NAV  SING Y N 55 
ZVY OAW CAZ  SING N N 56 
ZVY CBD CBA  SING N N 57 
ZVY CBB CBD  SING Y N 58 
ZVY NBF CBC  SING N N 59 
# 
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 
ZVY SMILES           ACDLabs              12.01 "O=C(O)COc2cc(c(c1ccc(C#N)cc1)cc2)CN4CCN(c3ncccc3)CC4"                                                                                                      
ZVY InChI            InChI                1.03  "InChI=1S/C25H24N4O3/c26-16-19-4-6-20(7-5-19)23-9-8-22(32-18-25(30)31)15-21(23)17-28-11-13-29(14-12-28)24-3-1-2-10-27-24/h1-10,15H,11-14,17-18H2,(H,30,31)" 
ZVY InChIKey         InChI                1.03  AKNGILSRJWORBU-UHFFFAOYSA-N                                                                                                                                 
ZVY SMILES_CANONICAL CACTVS               3.370 "OC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N"                                                                                                      
ZVY SMILES           CACTVS               3.370 "OC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N"                                                                                                      
ZVY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)N2CCN(CC2)Cc3cc(ccc3c4ccc(cc4)C#N)OCC(=O)O"                                                                                                      
ZVY SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)N2CCN(CC2)Cc3cc(ccc3c4ccc(cc4)C#N)OCC(=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 
ZVY "SYSTEMATIC NAME" ACDLabs              12.01 
;[(4'-cyano-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}biphenyl-4-yl)oxy]acetic acid
;
ZVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]ethanoic 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 
ZVY "Create component" 2013-03-22 EBI  
ZVY "Initial release"  2013-05-15 RCSB 
# 
