data_VU2
# 
_chem_comp.id                                    VU2 
_chem_comp.name                                  "(2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 Cl N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-08-06 
_chem_comp.pdbx_modified_date                    2011-08-19 
_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                        261.747 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VU2 
_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        2XNT 
_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 
VU2 C1   C1   C  0 1 N N N 125.061 64.641 1.559  2.457  -2.118 0.689  C1   VU2 1  
VU2 C2   C2   C  0 1 Y N N 121.988 60.700 2.184  4.894  2.226  0.321  C2   VU2 2  
VU2 C3   C3   C  0 1 Y N N 122.911 60.836 1.145  5.094  1.334  -0.716 C3   VU2 3  
VU2 C7   C7   C  0 1 Y N N 121.580 61.820 2.914  3.804  2.079  1.159  C7   VU2 4  
VU2 C9   C9   C  0 1 N N N 121.927 65.132 -0.407 -0.173 -1.204 -0.854 C9   VU2 5  
VU2 C10  C10  C  0 1 Y N N 121.307 63.892 -1.010 -1.535 -0.635 -0.549 C10  VU2 6  
VU2 C11  C11  C  0 1 Y N N 121.798 63.376 -2.211 -2.021 0.427  -1.288 C11  VU2 7  
VU2 C12  C12  C  0 1 Y N N 121.240 62.215 -2.748 -3.270 0.950  -1.008 C12  VU2 8  
VU2 C13  C13  C  0 1 Y N N 120.201 61.563 -2.078 -4.033 0.410  0.012  C13  VU2 9  
VU2 C14  C14  C  0 1 Y N N 119.721 62.070 -0.869 -3.546 -0.653 0.751  C14  VU2 10 
VU2 C15  C15  C  0 1 Y N N 120.278 63.232 -0.333 -2.299 -1.178 0.467  C15  VU2 11 
VU2 N2   N2   N  0 1 N N N 125.897 64.111 0.443  1.592  -3.269 0.400  N2   VU2 12 
VU2 C4   C4   C  0 1 Y N N 123.432 62.095 0.844  4.206  0.294  -0.914 C4   VU2 13 
VU2 C5   C5   C  0 1 Y N N 123.040 63.214 1.585  3.116  0.146  -0.076 C5   VU2 14 
VU2 C6   C6   C  0 1 Y N N 122.103 63.080 2.611  2.916  1.039  0.960  C6   VU2 15 
VU2 O1   O1   O  0 1 N N N 123.306 64.874 -0.126 0.813  -0.521 -0.078 O1   VU2 16 
VU2 CL   CL   CL 0 0 N N N 119.484 60.071 -2.770 -5.601 1.066  0.364  CL   VU2 17 
VU2 C8   C8   C  0 1 N N S 123.566 64.558 1.246  2.147  -0.987 -0.293 C8   VU2 18 
VU2 H11C H11C H  0 0 N N N 125.264 64.047 2.463  2.276  -1.775 1.708  H11C VU2 19 
VU2 H12C H12C H  0 0 N N N 125.320 65.700 1.706  3.501  -2.413 0.586  H12C VU2 20 
VU2 H21N H21N H  0 0 N N N 125.330 63.992 -0.372 1.694  -3.566 -0.559 H21N VU2 21 
VU2 H22N H22N H  0 0 N N N 126.635 64.756 0.244  1.778  -4.030 1.035  H22N VU2 22 
VU2 H8   H8   H  0 1 N N N 123.046 65.303 1.866  2.243  -1.356 -1.314 H8   VU2 23 
VU2 H2   H2   H  0 1 N N N 121.588 59.726 2.424  5.591  3.036  0.479  H2   VU2 24 
VU2 H3   H3   H  0 1 N N N 123.220 59.971 0.577  5.945  1.450  -1.370 H3   VU2 25 
VU2 H7   H7   H  0 1 N N N 120.861 61.712 3.712  3.648  2.776  1.969  H7   VU2 26 
VU2 H4   H4   H  0 1 N N N 124.140 62.205 0.036  4.362  -0.402 -1.725 H4   VU2 27 
VU2 H6   H6   H  0 1 N N N 121.783 63.948 3.169  2.064  0.923  1.615  H6   VU2 28 
VU2 H91C H91C H  0 0 N N N 121.845 65.969 -1.116 -0.159 -2.265 -0.607 H91C VU2 29 
VU2 H92C H92C H  0 0 N N N 121.402 65.395 0.523  0.045  -1.075 -1.914 H92C VU2 30 
VU2 H11  H11  H  0 1 N N N 122.608 63.874 -2.723 -1.426 0.849  -2.084 H11  VU2 31 
VU2 H15  H15  H  0 1 N N N 119.913 63.622 0.606  -1.920 -2.011 1.041  H15  VU2 32 
VU2 H12  H12  H  0 1 N N N 121.611 61.820 -3.682 -3.650 1.780  -1.586 H12  VU2 33 
VU2 H14  H14  H  0 1 N N N 118.920 61.564 -0.350 -4.141 -1.075 1.548  H14  VU2 34 
# 
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 
VU2 C1  N2   SING N N 1  
VU2 C1  C8   SING N N 2  
VU2 C2  C3   SING Y N 3  
VU2 C2  C7   DOUB Y N 4  
VU2 C3  C4   DOUB Y N 5  
VU2 C7  C6   SING Y N 6  
VU2 C9  C10  SING N N 7  
VU2 C9  O1   SING N N 8  
VU2 C10 C11  SING Y N 9  
VU2 C10 C15  DOUB Y N 10 
VU2 C11 C12  DOUB Y N 11 
VU2 C12 C13  SING Y N 12 
VU2 C13 C14  DOUB Y N 13 
VU2 C13 CL   SING N N 14 
VU2 C14 C15  SING Y N 15 
VU2 C4  C5   SING Y N 16 
VU2 C5  C6   DOUB Y N 17 
VU2 C5  C8   SING N N 18 
VU2 O1  C8   SING N N 19 
VU2 C1  H11C SING N N 20 
VU2 C1  H12C SING N N 21 
VU2 N2  H21N SING N N 22 
VU2 N2  H22N SING N N 23 
VU2 C8  H8   SING N N 24 
VU2 C2  H2   SING N N 25 
VU2 C3  H3   SING N N 26 
VU2 C7  H7   SING N N 27 
VU2 C4  H4   SING N N 28 
VU2 C6  H6   SING N N 29 
VU2 C9  H91C SING N N 30 
VU2 C9  H92C SING N N 31 
VU2 C11 H11  SING N N 32 
VU2 C15 H15  SING N N 33 
VU2 C12 H12  SING N N 34 
VU2 C14 H14  SING N N 35 
# 
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 
VU2 SMILES           ACDLabs              10.04 "Clc1ccc(cc1)COC(c2ccccc2)CN"                                                                            
VU2 SMILES_CANONICAL CACTVS               3.352 "NC[C@@H](OCc1ccc(Cl)cc1)c2ccccc2"                                                                       
VU2 SMILES           CACTVS               3.352 "NC[CH](OCc1ccc(Cl)cc1)c2ccccc2"                                                                         
VU2 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)[C@@H](CN)OCc2ccc(cc2)Cl"                                                                     
VU2 SMILES           "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C(CN)OCc2ccc(cc2)Cl"                                                                          
VU2 InChI            InChI                1.03  "InChI=1S/C15H16ClNO/c16-14-8-6-12(7-9-14)11-18-15(10-17)13-4-2-1-3-5-13/h1-9,15H,10-11,17H2/t15-/m1/s1" 
VU2 InChIKey         InChI                1.03  KFVPLCBTGAXYHI-OAHLLOKOSA-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 
VU2 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-[(4-chlorobenzyl)oxy]-2-phenylethanamine"      
VU2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-[(4-chlorophenyl)methoxy]-2-phenyl-ethanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VU2 "Create component"     2010-08-06 EBI  
VU2 "Modify aromatic_flag" 2011-06-04 RCSB 
VU2 "Modify descriptor"    2011-06-04 RCSB 
# 
