data_PZM
# 
_chem_comp.id                                    PZM 
_chem_comp.name                                  1-(4-METHOXYPHENYL)METHANAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         P-METHOXYBENZYLAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-24 
_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                        137.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PZM 
_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 
PZM N1   N1   N 0 1 N N N 53.873 22.330 28.252 3.454  0.325  -0.829 N1   PZM 1  
PZM CB   CB   C 0 1 N N N 52.495 21.804 28.406 2.816  0.191  0.487  CB   PZM 2  
PZM CG   CG   C 0 1 Y N N 51.617 22.308 29.514 1.331  0.007  0.310  CG   PZM 3  
PZM CD1  CD1  C 0 1 Y N N 50.417 22.992 29.256 0.804  -1.265 0.181  CD1  PZM 4  
PZM CE1  CE1  C 0 1 Y N N 49.577 23.496 30.303 -0.557 -1.437 0.018  CE1  PZM 5  
PZM CZ   CZ   C 0 1 Y N N 49.926 23.339 31.658 -1.395 -0.331 -0.017 CZ   PZM 6  
PZM CE2  CE2  C 0 1 Y N N 51.092 22.696 31.991 -0.863 0.944  0.106  CE2  PZM 7  
PZM CD2  CD2  C 0 1 Y N N 52.026 22.139 30.816 0.498  1.110  0.275  CD2  PZM 8  
PZM O1   O1   O 0 1 N N N 49.137 23.845 32.726 -2.734 -0.498 -0.177 O1   PZM 9  
PZM CF1  CF1  C 0 1 N N N 48.452 25.064 32.533 -3.316 0.808  -0.173 CF1  PZM 10 
PZM HN11 1HN1 H 0 0 N N N 53.947 23.212 28.718 4.442  0.446  -0.662 HN11 PZM 11 
PZM HN12 2HN1 H 0 0 N N N 54.078 22.448 27.281 3.345  -0.563 -1.296 HN12 PZM 12 
PZM HB1  1HB  H 0 1 N N N 52.649 20.745 28.659 3.003  1.090  1.075  HB1  PZM 13 
PZM HB2  2HB  H 0 1 N N N 51.971 22.044 27.469 3.230  -0.674 1.005  HB2  PZM 14 
PZM HD1  HD1  H 0 1 N N N 50.116 23.144 28.230 1.457  -2.125 0.209  HD1  PZM 15 
PZM HE1  HE1  H 0 1 N N N 48.660 24.005 30.048 -0.968 -2.430 -0.082 HE1  PZM 16 
PZM HE2  HE2  H 0 1 N N N 51.374 22.568 33.026 -1.513 1.806  0.079  HE2  PZM 17 
PZM HD2  HD2  H 0 1 N N N 52.958 21.641 31.041 0.912  2.102  0.375  HD2  PZM 18 
PZM HF11 1HF1 H 0 0 N N N 47.489 24.869 32.039 -2.898 1.395  -0.990 HF11 PZM 19 
PZM HF12 2HF1 H 0 0 N N N 49.059 25.730 31.903 -4.395 0.725  -0.299 HF12 PZM 20 
PZM HF13 3HF1 H 0 0 N N N 48.274 25.543 33.507 -3.098 1.299  0.776  HF13 PZM 21 
# 
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 
PZM N1  CB   SING N N 1  
PZM N1  HN11 SING N N 2  
PZM N1  HN12 SING N N 3  
PZM CB  CG   SING N N 4  
PZM CB  HB1  SING N N 5  
PZM CB  HB2  SING N N 6  
PZM CG  CD1  DOUB Y N 7  
PZM CG  CD2  SING Y N 8  
PZM CD1 CE1  SING Y N 9  
PZM CD1 HD1  SING N N 10 
PZM CE1 CZ   DOUB Y N 11 
PZM CE1 HE1  SING N N 12 
PZM CZ  CE2  SING Y N 13 
PZM CZ  O1   SING N N 14 
PZM CE2 CD2  DOUB Y N 15 
PZM CE2 HE2  SING N N 16 
PZM CD2 HD2  SING N N 17 
PZM O1  CF1  SING N N 18 
PZM CF1 HF11 SING N N 19 
PZM CF1 HF12 SING N N 20 
PZM CF1 HF13 SING N N 21 
# 
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 
PZM SMILES           ACDLabs              10.04 O(c1ccc(cc1)CN)C                                        
PZM InChI            InChI                1.02b InChI=1/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3 
PZM InChIKey         InChI                1.02b IDPURXSQCKYKIJ-UHFFFAOYAS                               
PZM SMILES_CANONICAL CACTVS               3.341 COc1ccc(CN)cc1                                          
PZM SMILES           CACTVS               3.341 COc1ccc(CN)cc1                                          
PZM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)CN                                          
PZM SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)CN                                          
# 
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 
PZM "SYSTEMATIC NAME" ACDLabs              10.04 1-(4-methoxyphenyl)methanamine 
PZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4-methoxyphenyl)methanamine   
# 
