data_U51
# 
_chem_comp.id                                    U51 
_chem_comp.name                                  "(6E)-7-{6-[(1E)-OCT-1-ENYL]-2,3-DIAZABICYCLO[2.2.1]HEPT-2-EN-5-YL}HEPT-6-ENOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H32 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "9,11-AZOPROSTA-5Z,13E-DIEN-1-OIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        332.480 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U51 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
U51 OAW  OAW  O 0 1 N N N -3.195 0.689  6.905  -9.154 1.924  0.487  OAW  U51 1  
U51 CAV  CAV  C 0 1 N N N -2.496 0.016  7.689  -7.946 1.850  -0.093 CAV  U51 2  
U51 OAX  OAX  O 0 1 N N N -2.934 -1.026 8.224  -7.783 2.290  -1.206 OAX  U51 3  
U51 CAR  CAR  C 0 1 N N N -1.099 0.458  8.027  -6.794 1.217  0.644  CAR  U51 4  
U51 CAQ  CAQ  C 0 1 N N N -0.676 1.671  7.197  -5.542 1.260  -0.235 CAQ  U51 5  
U51 CAP  CAP  C 0 1 N N N 0.709  2.167  7.601  -4.372 0.617  0.513  CAP  U51 6  
U51 CAO  CAO  C 0 1 N N N 0.667  2.686  9.039  -3.120 0.660  -0.365 CAO  U51 7  
U51 CAN  CAN  C 0 1 N N N 1.634  2.470  9.935  -1.968 0.027  0.372  CAN  U51 8  
U51 CAF  CAF  C 0 1 N N N 2.415  1.162  10.054 -1.302 -0.959 -0.177 CAF  U51 9  
U51 CAD  CAD  C 0 1 N N R 3.833  1.362  9.494  -0.150 -1.592 0.560  CAD  U51 10 
U51 CAC  CAC  C 0 1 N N S 4.540  2.571  10.089 -0.402 -3.125 0.767  CAC  U51 11 
U51 CAB  CAB  C 0 1 N N N 5.965  2.202  9.704  1.078  -3.639 0.918  CAB  U51 12 
U51 NAT  NAT  N 0 1 N N N 4.684  2.272  11.522 -0.687 -3.624 -0.610 NAT  U51 13 
U51 NAS  NAS  N 0 1 N N N 5.484  1.315  11.676 0.360  -3.589 -1.319 NAS  U51 14 
U51 CAA  CAA  C 0 1 N N R 5.992  0.848  10.397 1.488  -3.071 -0.491 CAA  U51 15 
U51 CAE  CAE  C 0 1 N N R 4.757  0.176  9.808  1.141  -1.559 -0.296 CAE  U51 16 
U51 CAG  CAG  C 0 1 N N N 5.151  -0.550 8.530  2.248  -0.850 0.439  CAG  U51 17 
U51 CAH  CAH  C 0 1 N N N 4.816  -1.814 8.280  2.823  0.198  -0.096 CAH  U51 18 
U51 CAI  CAI  C 0 1 N N N 5.339  -2.447 6.985  3.931  0.908  0.639  CAI  U51 19 
U51 CAJ  CAJ  C 0 1 N N N 4.152  -2.798 6.124  5.170  0.985  -0.256 CAJ  U51 20 
U51 CAK  CAK  C 0 1 N N N 4.302  -2.032 4.826  6.294  1.706  0.491  CAK  U51 21 
U51 CAL  CAL  C 0 1 N N N 3.480  -0.763 4.770  7.533  1.783  -0.404 CAL  U51 22 
U51 CAM  CAM  C 0 1 N N N 3.302  -0.377 3.311  8.657  2.503  0.342  CAM  U51 23 
U51 CAU  CAU  C 0 1 N N N 4.048  0.881  2.916  9.896  2.581  -0.553 CAU  U51 24 
U51 HAW  HAW  H 0 1 N N N -4.048 0.281  6.810  -9.893 2.331  0.015  HAW  U51 25 
U51 HAR1 1HAR H 0 0 N N N -0.411 -0.371 7.803  -7.038 0.181  0.878  HAR1 U51 26 
U51 HAR2 2HAR H 0 0 N N N -1.061 0.728  9.093  -6.609 1.764  1.568  HAR2 U51 27 
U51 HAQ1 1HAQ H 0 0 N N N -1.399 2.481  7.372  -5.298 2.296  -0.469 HAQ1 U51 28 
U51 HAQ2 2HAQ H 0 0 N N N -0.655 1.385  6.135  -5.727 0.712  -1.159 HAQ2 U51 29 
U51 HAP1 1HAP H 0 0 N N N 1.018  2.980  6.927  -4.616 -0.419 0.748  HAP1 U51 30 
U51 HAP2 2HAP H 0 0 N N N 1.429  1.339  7.531  -4.187 1.165  1.437  HAP2 U51 31 
U51 HAO1 1HAO H 0 0 N N N -0.162 2.099  9.462  -2.876 1.696  -0.599 HAO1 U51 32 
U51 HAO2 2HAO H 0 0 N N N 0.607  3.780  8.944  -3.305 0.112  -1.289 HAO2 U51 33 
U51 HAN  HAN  H 0 1 N N N 1.879  3.270  10.618 -1.691 0.386  1.352  HAN  U51 34 
U51 HAF  HAF  H 0 1 N N N 2.031  0.241  10.467 -1.579 -1.319 -1.157 HAF  U51 35 
U51 HAD  HAD  H 0 1 N N N 3.671  1.483  8.413  0.012  -1.097 1.517  HAD  U51 36 
U51 HAC  HAC  H 0 1 N N N 4.094  3.543  9.830  -1.107 -3.413 1.547  HAC  U51 37 
U51 HAB1 1HAB H 0 0 N N N 6.751  2.916  9.991  1.143  -4.725 0.969  HAB1 U51 38 
U51 HAB2 2HAB H 0 0 N N N 6.136  2.152  8.618  1.609  -3.155 1.738  HAB2 U51 39 
U51 HAA  HAA  H 0 1 N N N 6.912  0.246  10.367 2.495  -3.298 -0.841 HAA  U51 40 
U51 HAE  HAE  H 0 1 N N N 4.286  -0.565 10.471 0.952  -1.082 -1.258 HAE  U51 41 
U51 HAG  HAG  H 0 1 N N N 5.729  -0.015 7.791  2.568  -1.206 1.407  HAG  U51 42 
U51 HAH  HAH  H 0 1 N N N 4.197  -2.374 8.966  2.504  0.554  -1.065 HAH  U51 43 
U51 HAI1 1HAI H 0 0 N N N 5.925  -3.350 7.212  4.174  0.358  1.548  HAI1 U51 44 
U51 HAI2 2HAI H 0 0 N N N 5.989  -1.735 6.455  3.607  1.915  0.899  HAI2 U51 45 
U51 HAJ1 1HAJ H 0 0 N N N 3.211  -2.532 6.628  4.927  1.535  -1.165 HAJ1 U51 46 
U51 HAJ2 2HAJ H 0 0 N N N 4.130  -3.880 5.928  5.493  -0.022 -0.516 HAJ2 U51 47 
U51 HAK1 1HAK H 0 0 N N N 3.941  -2.687 4.020  6.537  1.156  1.400  HAK1 U51 48 
U51 HAK2 2HAK H 0 0 N N N 5.361  -1.758 4.712  5.970  2.713  0.751  HAK2 U51 49 
U51 HAL1 1HAL H 0 0 N N N 3.990  0.044  5.317  7.290  2.333  -1.314 HAL1 U51 50 
U51 HAL2 2HAL H 0 0 N N N 2.498  -0.932 5.235  7.856  0.775  -0.665 HAL2 U51 51 
U51 HAM1 1HAM H 0 0 N N N 2.231  -0.179 3.158  8.900  1.954  1.251  HAM1 U51 52 
U51 HAM2 2HAM H 0 0 N N N 3.677  -1.205 2.691  8.333  3.511  0.602  HAM2 U51 53 
U51 HAU1 1HAU H 0 0 N N N 3.447  1.452  2.193  10.697 3.094  -0.021 HAU1 U51 54 
U51 HAU2 2HAU H 0 0 N N N 5.010  0.608  2.458  10.219 1.573  -0.813 HAU2 U51 55 
U51 HAU3 3HAU H 0 0 N N N 4.229  1.497  3.810  9.653  3.131  -1.462 HAU3 U51 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 
U51 OAW CAV  SING N N 1  
U51 OAW HAW  SING N N 2  
U51 CAV OAX  DOUB N N 3  
U51 CAV CAR  SING N N 4  
U51 CAR CAQ  SING N N 5  
U51 CAR HAR1 SING N N 6  
U51 CAR HAR2 SING N N 7  
U51 CAQ CAP  SING N N 8  
U51 CAQ HAQ1 SING N N 9  
U51 CAQ HAQ2 SING N N 10 
U51 CAP CAO  SING N N 11 
U51 CAP HAP1 SING N N 12 
U51 CAP HAP2 SING N N 13 
U51 CAO CAN  SING N N 14 
U51 CAO HAO1 SING N N 15 
U51 CAO HAO2 SING N N 16 
U51 CAN CAF  DOUB N E 17 
U51 CAN HAN  SING N N 18 
U51 CAF CAD  SING N N 19 
U51 CAF HAF  SING N N 20 
U51 CAD CAC  SING N N 21 
U51 CAD CAE  SING N N 22 
U51 CAD HAD  SING N N 23 
U51 CAC CAB  SING N N 24 
U51 CAC NAT  SING N N 25 
U51 CAC HAC  SING N N 26 
U51 CAB CAA  SING N N 27 
U51 CAB HAB1 SING N N 28 
U51 CAB HAB2 SING N N 29 
U51 NAT NAS  DOUB N N 30 
U51 NAS CAA  SING N N 31 
U51 CAA CAE  SING N N 32 
U51 CAA HAA  SING N N 33 
U51 CAE CAG  SING N N 34 
U51 CAE HAE  SING N N 35 
U51 CAG CAH  DOUB N E 36 
U51 CAG HAG  SING N N 37 
U51 CAH CAI  SING N N 38 
U51 CAH HAH  SING N N 39 
U51 CAI CAJ  SING N N 40 
U51 CAI HAI1 SING N N 41 
U51 CAI HAI2 SING N N 42 
U51 CAJ CAK  SING N N 43 
U51 CAJ HAJ1 SING N N 44 
U51 CAJ HAJ2 SING N N 45 
U51 CAK CAL  SING N N 46 
U51 CAK HAK1 SING N N 47 
U51 CAK HAK2 SING N N 48 
U51 CAL CAM  SING N N 49 
U51 CAL HAL1 SING N N 50 
U51 CAL HAL2 SING N N 51 
U51 CAM CAU  SING N N 52 
U51 CAM HAM1 SING N N 53 
U51 CAM HAM2 SING N N 54 
U51 CAU HAU1 SING N N 55 
U51 CAU HAU2 SING N N 56 
U51 CAU HAU3 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 
U51 SMILES           ACDLabs              10.04 O=C(O)CCCC/C=C/C2C1N=NC(C1)C2/C=C/CCCCCC                                                                                                                                             
U51 InChI            InChI                1.02b InChI=1/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h9-10,12-13,16-19H,2-8,11,14-15H2,1H3,(H,23,24)/b12-9+,13-10?/t16-,17-,18-,19+/m1/s1/f/h23H 
U51 InChIKey         InChI                1.02b SRTCYJVIMJMLJO-GWNNWINKDG                                                                                                                                                            
U51 SMILES_CANONICAL CACTVS               3.341 CCCCCC/C=C/[C@H]1[C@H]2C[C@H](N=N2)[C@@H]1/C=C/CCCCC(O)=O                                                                                                                            
U51 SMILES           CACTVS               3.341 CCCCCCC=C[CH]1[CH]2C[CH](N=N2)[CH]1C=CCCCCC(O)=O                                                                                                                                     
U51 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC\C=C\[C@H]1[C@H]2C[C@@H]([C@@H]1C=CCCCCC(=O)O)N=N2                                                                                                                             
U51 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCC=CC1C2CC(C1C=CCCCCC(=O)O)N=N2                                                                                                                                                 
# 
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 
U51 "SYSTEMATIC NAME" ACDLabs              10.04 "(6E)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}hept-6-enoic acid" 
U51 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-[(1S,4R,5R,6R)-5-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-6-enoic acid"          
# 
