data_ZHH
# 
_chem_comp.id                                    ZHH 
_chem_comp.name                                  2-(4-METHOXYPHENYL)ETHANAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        151.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZHH 
_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                  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 
ZHH N2   N2   N 0 1 N N N 2.511  3.783 5.288  1.349  -2.195 -3.692 N2   ZHH 1  
ZHH CA   CA   C 0 1 N N N 1.348  3.653 6.002  1.272  -2.234 -2.256 CA   ZHH 2  
ZHH CB   CB   C 0 1 N N N 1.638  3.538 7.470  1.931  -1.013 -1.603 CB   ZHH 3  
ZHH CG   CG   C 0 1 Y N N 0.440  2.932 8.174  1.885  -1.036 -0.112 CG   ZHH 4  
ZHH CD2  CD2  C 0 1 Y N N -0.835 3.499 8.096  0.807  -0.463 0.561  CD2  ZHH 5  
ZHH CE2  CE2  C 0 1 Y N N -1.898 2.898 8.780  0.764  -0.484 1.955  CE2  ZHH 6  
ZHH CZ   CZ   C 0 1 Y N N -1.679 1.745 9.515  1.800  -1.079 2.676  CZ   ZHH 7  
ZHH O1   O1   O 0 1 N N N -2.750 1.120 10.225 1.759  -1.098 4.036  O1   ZHH 8  
ZHH CF1  CF1  C 0 1 N N N -3.212 1.683 11.448 2.851  -1.722 4.710  CF1  ZHH 9  
ZHH CE1  CE1  C 0 1 Y N N -0.413 1.201 9.597  2.878  -1.652 2.002  CE1  ZHH 10 
ZHH CD1  CD1  C 0 1 Y N N 0.637  1.782 8.915  2.921  -1.631 0.608  CD1  ZHH 11 
ZHH HN21 1HN2 H 0 0 N N N 2.301  3.815 4.311  2.244  -2.054 -4.132 HN21 ZHH 12 
ZHH HN22 2HN2 H 0 0 N N N 2.974  4.627 5.557  0.500  -2.103 -4.226 HN22 ZHH 13 
ZHH HA1  1HA  H 0 1 N N N 0.719  4.538 5.828  1.770  -3.155 -1.938 HA1  ZHH 14 
ZHH HA2  2HA  H 0 1 N N N 0.828  2.742 5.671  0.214  -2.307 -1.984 HA2  ZHH 15 
ZHH HB1  1HB  H 0 1 N N N 2.517  2.894 7.621  2.982  -0.963 -1.936 HB1  ZHH 16 
ZHH HB2  2HB  H 0 1 N N N 1.841  4.537 7.884  1.461  -0.093 -1.992 HB2  ZHH 17 
ZHH HD2  HD2  H 0 1 N N N -0.999 4.393 7.513  -0.005 0.002  0.008  HD2  ZHH 18 
ZHH HE2  HE2  H 0 1 N N N -2.886 3.332 8.735  -0.079 -0.036 2.474  HE2  ZHH 19 
ZHH HF11 1HF1 H 0 0 N N N -3.331 0.886 12.197 3.684  -1.019 4.784  HF11 ZHH 20 
ZHH HF12 2HF1 H 0 0 N N N -2.481 2.421 11.811 3.160  -2.613 4.157  HF12 ZHH 21 
ZHH HF13 3HF1 H 0 0 N N N -4.181 2.177 11.281 2.531  -2.011 5.714  HF13 ZHH 22 
ZHH HE1  HE1  H 0 1 N N N -0.244 0.319 10.196 3.689  -2.116 2.558  HE1  ZHH 23 
ZHH HD1  HD1  H 0 1 N N N 1.619  1.335 8.961  3.766  -2.080 0.092  HD1  ZHH 24 
# 
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 
ZHH N2  CA   SING N N 1  
ZHH N2  HN21 SING N N 2  
ZHH N2  HN22 SING N N 3  
ZHH CA  CB   SING N N 4  
ZHH CA  HA1  SING N N 5  
ZHH CA  HA2  SING N N 6  
ZHH CB  CG   SING N N 7  
ZHH CB  HB1  SING N N 8  
ZHH CB  HB2  SING N N 9  
ZHH CG  CD2  DOUB Y N 10 
ZHH CG  CD1  SING Y N 11 
ZHH CD2 CE2  SING Y N 12 
ZHH CD2 HD2  SING N N 13 
ZHH CE2 CZ   DOUB Y N 14 
ZHH CE2 HE2  SING N N 15 
ZHH CZ  O1   SING N N 16 
ZHH CZ  CE1  SING Y N 17 
ZHH O1  CF1  SING N N 18 
ZHH CF1 HF11 SING N N 19 
ZHH CF1 HF12 SING N N 20 
ZHH CF1 HF13 SING N N 21 
ZHH CE1 CD1  DOUB Y N 22 
ZHH CE1 HE1  SING N N 23 
ZHH CD1 HD1  SING N N 24 
# 
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 
ZHH SMILES           ACDLabs              10.04 O(c1ccc(cc1)CCN)C                                             
ZHH InChI            InChI                1.02b InChI=1/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3 
ZHH InChIKey         InChI                1.02b LTPVSOCPYWDIFU-UHFFFAOYAA                                     
ZHH SMILES_CANONICAL CACTVS               3.341 COc1ccc(CCN)cc1                                               
ZHH SMILES           CACTVS               3.341 COc1ccc(CCN)cc1                                               
ZHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)CCN                                               
ZHH SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)CCN                                               
# 
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 
ZHH "SYSTEMATIC NAME" ACDLabs              10.04 2-(4-methoxyphenyl)ethanamine 
ZHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(4-methoxyphenyl)ethanamine 
# 
