data_EVS
# 
_chem_comp.id                                    EVS 
_chem_comp.name                                  16-epi-Vellosimine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-04-09 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        292.375 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EVS 
_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        3GZJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
EVS CAA  CAA  C 0 1 N N N 11.150 -19.626 30.909 5.299  0.304  1.155  CAA  EVS 1  
EVS CAE  CAE  C 0 1 N N N 10.985 -20.320 32.264 4.717  -0.462 -0.005 CAE  EVS 2  
EVS CAP  CAP  C 0 1 N N N 10.086 -19.735 33.141 3.419  -0.504 -0.177 CAP  EVS 3  
EVS CAK  CAK  C 0 1 N N N 9.830  -20.288 34.424 2.760  -1.257 -1.325 CAK  EVS 4  
EVS NAY  NAY  N 0 1 N N N 8.970  -19.368 35.221 1.322  -0.920 -1.251 NAY  EVS 5  
EVS CAX  CAX  C 0 1 N N S 7.639  -19.204 34.556 1.132  0.531  -1.342 CAX  EVS 6  
EVS CAL  CAL  C 0 1 N N N 6.737  -18.125 35.245 -0.338 0.874  -1.576 CAL  EVS 7  
EVS CAR  CAR  C 0 1 Y N N 7.497  -17.117 35.900 -1.194 0.021  -0.676 CAR  EVS 8  
EVS CAU  CAU  C 0 1 Y N N 7.085  -16.071 36.625 -2.606 0.131  -0.381 CAU  EVS 9  
EVS CAJ  CAJ  C 0 1 Y N N 5.838  -15.652 36.943 -3.599 1.018  -0.807 CAJ  EVS 10 
EVS CAH  CAH  C 0 1 Y N N 5.647  -14.511 37.717 -4.864 0.819  -0.311 CAH  EVS 11 
EVS CAG  CAG  C 0 1 Y N N 6.793  -13.826 38.150 -5.156 -0.209 0.570  CAG  EVS 12 
EVS CAI  CAI  C 0 1 Y N N 8.072  -14.284 37.794 -4.192 -1.102 1.008  CAI  EVS 13 
EVS CAT  CAT  C 0 1 Y N N 8.176  -15.401 37.055 -2.899 -0.925 0.521  CAT  EVS 14 
EVS NAN  NAN  N 0 1 Y N N 9.257  -16.042 36.601 -1.737 -1.608 0.741  NAN  EVS 15 
EVS CAS  CAS  C 0 1 Y N N 8.849  -17.089 35.889 -0.724 -1.035 0.024  CAS  EVS 16 
EVS CAW  CAW  C 0 1 N N S 9.632  -18.039 35.216 0.728  -1.463 -0.017 CAW  EVS 17 
EVS CAM  CAM  C 0 1 N N N 9.826  -17.488 33.782 1.426  -0.869 1.211  CAM  EVS 18 
EVS CAV  CAV  C 0 1 N N R 9.384  -18.583 32.799 2.435  0.190  0.760  CAV  EVS 19 
EVS CAZ  CAZ  C 0 1 N N S 7.915  -19.042 32.983 1.673  1.227  -0.097 CAZ  EVS 20 
EVS CAF  CAF  C 0 1 N N N 6.959  -18.349 32.048 0.529  1.797  0.701  CAF  EVS 21 
EVS OAC  OAC  O 0 1 N N N 7.416  -18.666 30.726 0.474  2.985  0.913  OAC  EVS 22 
EVS HAA  HAA  H 0 1 N N N 11.190 -18.537 31.057 5.008  1.352  1.082  HAA  EVS 23 
EVS HAAA HAAA H 0 0 N N N 12.082 -19.966 30.434 4.923  -0.112 2.090  HAAA EVS 24 
EVS HAAB HAAB H 0 0 N N N 10.296 -19.877 30.262 6.386  0.226  1.134  HAAB EVS 25 
EVS HAE  HAE  H 0 1 N N N 11.537 -21.212 32.521 5.370  -0.975 -0.695 HAE  EVS 26 
EVS HAK  HAK  H 0 1 N N N 9.315  -21.253 34.306 3.175  -0.928 -2.278 HAK  EVS 27 
EVS HAKA HAKA H 0 0 N N N 10.786 -20.431 34.950 2.902  -2.331 -1.202 HAKA EVS 28 
EVS HAX  HAX  H 0 1 N N N 7.004  -20.094 34.681 1.704  0.895  -2.195 HAX  EVS 29 
EVS HAL  HAL  H 0 1 N N N 6.115  -17.647 34.474 -0.507 1.927  -1.350 HAL  EVS 30 
EVS HALA HALA H 0 0 N N N 6.127  -18.634 36.006 -0.596 0.678  -2.617 HALA EVS 31 
EVS HAJ  HAJ  H 0 1 N N N 4.982  -16.209 36.592 -3.382 1.823  -1.494 HAJ  EVS 32 
EVS HAH  HAH  H 0 1 N N N 4.656  -14.166 37.974 -5.657 1.485  -0.618 HAH  EVS 33 
EVS HAG  HAG  H 0 1 N N N 6.691  -12.941 38.761 -6.169 -0.318 0.927  HAG  EVS 34 
EVS HAI  HAI  H 0 1 N N N 8.955  -13.748 38.108 -4.432 -1.900 1.695  HAI  EVS 35 
EVS HNAN HNAN H 0 0 N N N 10.208 -15.780 36.768 -1.645 -2.383 1.317  HNAN EVS 36 
EVS HAW  HAW  H 0 1 N N N 10.605 -18.192 35.706 0.798  -2.551 -0.014 HAW  EVS 37 
EVS HAM  HAM  H 0 1 N N N 9.217  -16.584 33.639 0.684  -0.411 1.865  HAM  EVS 38 
EVS HAMA HAMA H 0 0 N N N 10.879 -17.220 33.612 1.949  -1.659 1.750  HAMA EVS 39 
EVS HAV  HAV  H 0 1 N N N 9.540  -18.170 31.791 2.941  0.649  1.609  HAV  EVS 40 
EVS HAZ  HAZ  H 0 1 N N N 7.697  -20.054 32.612 2.351  2.029  -0.392 HAZ  EVS 41 
EVS HAF  HAF  H 0 1 N N N 6.108  -17.741 32.317 -0.241 1.144  1.083  HAF  EVS 42 
# 
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 
EVS CAA CAE  SING N N 1  
EVS CAE CAP  DOUB N N 2  
EVS CAP CAK  SING N N 3  
EVS CAP CAV  SING N N 4  
EVS CAK NAY  SING N E 5  
EVS NAY CAX  SING N N 6  
EVS NAY CAW  SING N N 7  
EVS CAX CAL  SING N N 8  
EVS CAX CAZ  SING N N 9  
EVS CAL CAR  SING N N 10 
EVS CAR CAU  SING Y N 11 
EVS CAR CAS  DOUB Y N 12 
EVS CAU CAJ  DOUB Y N 13 
EVS CAU CAT  SING Y N 14 
EVS CAJ CAH  SING Y N 15 
EVS CAH CAG  DOUB Y N 16 
EVS CAG CAI  SING Y N 17 
EVS CAI CAT  DOUB Y N 18 
EVS CAT NAN  SING Y N 19 
EVS NAN CAS  SING Y N 20 
EVS CAS CAW  SING N N 21 
EVS CAW CAM  SING N N 22 
EVS CAM CAV  SING N N 23 
EVS CAV CAZ  SING N N 24 
EVS CAZ CAF  SING N N 25 
EVS CAF OAC  DOUB N N 26 
EVS CAA HAA  SING N N 27 
EVS CAA HAAA SING N N 28 
EVS CAA HAAB SING N N 29 
EVS CAE HAE  SING N N 30 
EVS CAK HAK  SING N N 31 
EVS CAK HAKA SING N N 32 
EVS CAX HAX  SING N N 33 
EVS CAL HAL  SING N N 34 
EVS CAL HALA SING N N 35 
EVS CAJ HAJ  SING N N 36 
EVS CAH HAH  SING N N 37 
EVS CAG HAG  SING N N 38 
EVS CAI HAI  SING N N 39 
EVS NAN HNAN SING N N 40 
EVS CAW HAW  SING N N 41 
EVS CAM HAM  SING N N 42 
EVS CAM HAMA SING N N 43 
EVS CAV HAV  SING N N 44 
EVS CAZ HAZ  SING N N 45 
EVS CAF HAF  SING N N 46 
# 
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 
EVS SMILES           ACDLabs              10.04 "O=CC4C5\C(=C/C)CN3C(c2nc1ccccc1c2CC34)C5"                                                                                                                    
EVS SMILES_CANONICAL CACTVS               3.341 "C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C=O"                                                                                                
EVS SMILES           CACTVS               3.341 "CC=C1CN2[CH]3Cc4c([nH]c5ccccc45)[CH]2C[CH]1[CH]3C=O"                                                                                                         
EVS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C\C=C/1\C[N@@]2[C@H]3Cc4c5ccccc5[nH]c4[C@@H]2C[C@@H]1[C@@H]3C=O"                                                                                             
EVS SMILES           "OpenEye OEToolkits" 1.5.0 "CC=C1CN2C3Cc4c5ccccc5[nH]c4C2CC1C3C=O"                                                                                                                       
EVS InChI            InChI                1.03  "InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1" 
EVS InChIKey         InChI                1.03  MHASSCPGKAMILD-MIOJWWSHSA-N                                                                                                                                   
# 
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 
EVS "SYSTEMATIC NAME" ACDLabs 10.04 "(16S,19E)-sarpagan-17-al" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EVS "Create component"     2009-04-09 PDBJ 
EVS "Modify aromatic_flag" 2011-06-04 RCSB 
EVS "Modify descriptor"    2011-06-04 RCSB 
# 
