data_V02
# 
_chem_comp.id                                    V02 
_chem_comp.name                                  "3-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-methyl]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-09-22 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        363.516 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V02 
_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        4BBG 
_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 
V02 CAA  CAA  C 0 1 N N N 18.912 33.642 -23.665 -3.376 -3.809 0.636  CAA  V02 1  
V02 CAU  CAU  C 0 1 N N N 17.819 33.029 -22.869 -2.021 -3.736 1.343  CAU  V02 2  
V02 CAV  CAV  C 0 1 Y N N 16.946 32.260 -23.784 -1.012 -3.089 0.430  CAV  V02 3  
V02 CAK  CAK  C 0 1 Y N N 16.717 30.952 -23.495 -0.264 -3.866 -0.436 CAK  V02 4  
V02 CAQ  CAQ  C 0 1 Y N N 16.399 32.854 -24.883 -0.837 -1.718 0.454  CAQ  V02 5  
V02 CAY  CAY  C 0 1 Y N N 15.589 32.100 -25.687 0.089  -1.125 -0.384 CAY  V02 6  
V02 CAP  CAP  C 0 1 Y N N 15.363 30.787 -25.397 0.840  -1.902 -1.245 CAP  V02 7  
V02 CAJ  CAJ  C 0 1 Y N N 15.913 30.205 -24.298 0.661  -3.273 -1.273 CAJ  V02 8  
V02 CAZ  CAZ  C 0 1 N N R 14.897 32.638 -26.926 0.278  0.370  -0.359 CAZ  V02 9  
V02 CAN  CAN  C 0 1 Y N N 15.391 34.616 -28.261 0.574  2.161  1.365  CAN  V02 10 
V02 CAH  CAH  C 0 1 Y N N 15.361 35.957 -28.525 0.844  2.569  2.657  CAH  V02 11 
V02 CAE  CAE  C 0 1 Y N N 14.746 36.793 -27.633 1.118  1.632  3.635  CAE  V02 12 
V02 CAI  CAI  C 0 1 Y N N 14.158 36.290 -26.498 1.122  0.286  3.320  CAI  V02 13 
V02 CAO  CAO  C 0 1 Y N N 14.188 34.945 -26.238 0.853  -0.123 2.027  CAO  V02 14 
V02 CAX  CAX  C 0 1 Y N N 14.821 34.119 -27.120 0.573  0.815  1.051  CAX  V02 15 
V02 SAT  SAT  S 0 1 N N N 15.913 32.225 -28.320 1.665  0.822  -1.437 SAT  V02 16 
V02 CAS  CAS  C 0 1 N N N 17.572 32.206 -27.540 3.094  0.091  -0.592 CAS  V02 17 
V02 CAR  CAR  C 0 1 N N N 18.711 32.776 -28.388 4.378  0.492  -1.322 CAR  V02 18 
V02 NAB  NAB  N 0 1 N N N 19.525 31.675 -28.881 5.535  -0.100 -0.638 NAB  V02 19 
V02 CAG  CAG  C 0 1 Y N N 11.370 31.412 -26.622 -2.297 1.919  -2.645 CAG  V02 20 
V02 CAM  CAM  C 0 1 Y N N 12.556 32.011 -26.304 -1.146 1.300  -2.194 CAM  V02 21 
V02 CAW  CAW  C 0 1 Y N N 13.580 31.994 -27.205 -0.978 1.044  -0.846 CAW  V02 22 
V02 CAL  CAL  C 0 1 Y N N 13.418 31.389 -28.412 -1.962 1.406  0.054  CAL  V02 23 
V02 CAF  CAF  C 0 1 Y N N 12.233 30.787 -28.726 -3.118 2.026  -0.395 CAF  V02 24 
V02 CAD  CAD  C 0 1 Y N N 11.202 30.797 -27.836 -3.281 2.287  -1.748 CAD  V02 25 
V02 OAC  OAC  O 0 1 N N N 12.082 30.195 -29.913 -4.087 2.382  0.488  OAC  V02 26 
V02 HAA1 HAA1 H 0 0 N N N 19.572 34.218 -23.000 -3.708 -2.802 0.382  HAA1 V02 27 
V02 HAA2 HAA2 H 0 0 N N N 19.493 32.850 -24.161 -3.279 -4.399 -0.276 HAA2 V02 28 
V02 HAA3 HAA3 H 0 0 N N N 18.481 34.311 -24.424 -4.106 -4.277 1.296  HAA3 V02 29 
V02 HAU1 HAU1 H 0 0 N N N 18.245 32.356 -22.110 -2.118 -3.146 2.254  HAU1 V02 30 
V02 HAU2 HAU2 H 0 0 N N N 17.234 33.818 -22.373 -1.689 -4.743 1.596  HAU2 V02 31 
V02 HAQ  HAQ  H 0 1 N N N 16.600 33.890 -25.112 -1.425 -1.111 1.126  HAQ  V02 32 
V02 HAK  HAK  H 0 1 N N N 17.175 30.505 -22.625 -0.404 -4.937 -0.457 HAK  V02 33 
V02 HAJ  HAJ  H 0 1 N N N 15.715 29.169 -24.067 1.245  -3.880 -1.949 HAJ  V02 34 
V02 HAP  HAP  H 0 1 N N N 14.736 30.199 -26.051 1.563  -1.439 -1.900 HAP  V02 35 
V02 HAN  HAN  H 0 1 N N N 15.868 33.943 -28.958 0.359  2.894  0.601  HAN  V02 36 
V02 HAO  HAO  H 0 1 N N N 13.719 34.546 -25.351 0.856  -1.174 1.781  HAO  V02 37 
V02 HAH  HAH  H 0 1 N N N 15.815 36.350 -29.423 0.840  3.621  2.904  HAH  V02 38 
V02 HAE  HAE  H 0 1 N N N 14.723 37.856 -27.823 1.330  1.951  4.645  HAE  V02 39 
V02 HAI  HAI  H 0 1 N N N 13.669 36.959 -25.806 1.337  -0.447 4.084  HAI  V02 40 
V02 HAS1 HAS1 H 0 0 N N N 17.516 32.793 -26.612 3.133  0.453  0.435  HAS1 V02 41 
V02 HAS2 HAS2 H 0 0 N N N 17.820 31.162 -27.299 3.000  -0.994 -0.592 HAS2 V02 42 
V02 HAR1 HAR1 H 0 0 N N N 18.294 33.337 -29.238 4.339  0.130  -2.350 HAR1 V02 43 
V02 HAR2 HAR2 H 0 0 N N N 19.329 33.447 -27.774 4.472  1.578  -1.323 HAR2 V02 44 
V02 HAB1 HAB1 H 0 0 N N N 20.273 32.036 -29.437 6.396  0.150  -1.102 HAB1 V02 45 
V02 HAB2 HAB2 H 0 0 N N N 19.901 31.166 -28.107 5.557  0.169  0.334  HAB2 V02 46 
V02 HAL  HAL  H 0 1 N N N 14.229 31.385 -29.125 -1.830 1.205  1.107  HAL  V02 47 
V02 HAM  HAM  H 0 1 N N N 12.682 32.494 -25.346 -0.376 1.016  -2.897 HAM  V02 48 
V02 HAD  HAD  H 0 1 N N N 10.262 30.326 -28.084 -4.180 2.771  -2.101 HAD  V02 49 
V02 HAC  HAC  H 0 1 N N N 11.208 29.827 -29.975 -3.984 3.274  0.847  HAC  V02 50 
V02 HAG  HAG  H 0 1 N N N 10.557 31.423 -25.911 -2.426 2.118  -3.699 HAG  V02 51 
# 
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 
V02 CAA CAU  SING N N 1  
V02 CAU CAV  SING N N 2  
V02 CAV CAQ  DOUB Y N 3  
V02 CAV CAK  SING Y N 4  
V02 CAQ CAY  SING Y N 5  
V02 CAK CAJ  DOUB Y N 6  
V02 CAJ CAP  SING Y N 7  
V02 CAP CAY  DOUB Y N 8  
V02 CAY CAZ  SING N N 9  
V02 CAZ CAX  SING N N 10 
V02 CAZ SAT  SING N N 11 
V02 CAZ CAW  SING N N 12 
V02 CAX CAN  DOUB Y N 13 
V02 CAX CAO  SING Y N 14 
V02 CAN CAH  SING Y N 15 
V02 CAH CAE  DOUB Y N 16 
V02 CAE CAI  SING Y N 17 
V02 CAI CAO  DOUB Y N 18 
V02 SAT CAS  SING N N 19 
V02 CAS CAR  SING N N 20 
V02 CAR NAB  SING N N 21 
V02 CAW CAL  SING Y N 22 
V02 CAW CAM  DOUB Y N 23 
V02 CAL CAF  DOUB Y N 24 
V02 CAF CAD  SING Y N 25 
V02 CAF OAC  SING N N 26 
V02 CAD CAG  DOUB Y N 27 
V02 CAG CAM  SING Y N 28 
V02 CAA HAA1 SING N N 29 
V02 CAA HAA2 SING N N 30 
V02 CAA HAA3 SING N N 31 
V02 CAU HAU1 SING N N 32 
V02 CAU HAU2 SING N N 33 
V02 CAQ HAQ  SING N N 34 
V02 CAK HAK  SING N N 35 
V02 CAJ HAJ  SING N N 36 
V02 CAP HAP  SING N N 37 
V02 CAN HAN  SING N N 38 
V02 CAO HAO  SING N N 39 
V02 CAH HAH  SING N N 40 
V02 CAE HAE  SING N N 41 
V02 CAI HAI  SING N N 42 
V02 CAS HAS1 SING N N 43 
V02 CAS HAS2 SING N N 44 
V02 CAR HAR1 SING N N 45 
V02 CAR HAR2 SING N N 46 
V02 NAB HAB1 SING N N 47 
V02 NAB HAB2 SING N N 48 
V02 CAL HAL  SING N N 49 
V02 CAM HAM  SING N N 50 
V02 CAD HAD  SING N N 51 
V02 OAC HAC  SING N N 52 
V02 CAG HAG  SING N N 53 
# 
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 
V02 SMILES           ACDLabs              12.01 "S(C(c1cc(O)ccc1)(c2ccccc2)c3cccc(c3)CC)CCN"                                                                                                    
V02 InChI            InChI                1.03  "InChI=1S/C23H25NOS/c1-2-18-8-6-11-20(16-18)23(26-15-14-24,19-9-4-3-5-10-19)21-12-7-13-22(25)17-21/h3-13,16-17,25H,2,14-15,24H2,1H3/t23-/m1/s1" 
V02 InChIKey         InChI                1.03  LKEJFEOGGYEWTI-HSZRJFAPSA-N                                                                                                                     
V02 SMILES_CANONICAL CACTVS               3.385 "CCc1cccc(c1)[C@](SCCN)(c2ccccc2)c3cccc(O)c3"                                                                                                   
V02 SMILES           CACTVS               3.385 "CCc1cccc(c1)[C](SCCN)(c2ccccc2)c3cccc(O)c3"                                                                                                    
V02 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1cccc(c1)[C@](c2ccccc2)(c3cccc(c3)O)SCCN"                                                                                                   
V02 SMILES           "OpenEye OEToolkits" 1.9.2 "CCc1cccc(c1)C(c2ccccc2)(c3cccc(c3)O)SCCN"                                                                                                      
# 
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 
V02 "SYSTEMATIC NAME" ACDLabs              12.01 "3-[(R)-[(2-aminoethyl)sulfanyl](3-ethylphenyl)phenylmethyl]phenol" 
V02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-methyl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V02 "Create component"  2012-09-22 EBI  
V02 "Initial release"   2013-05-15 RCSB 
V02 "Modify descriptor" 2014-09-05 RCSB 
# 
