data_HV7
# 
_chem_comp.id                                    HV7 
_chem_comp.name                                  1-METHYLAMINE-2-HYDROXY-4-METHOXY-BENZENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        153.178 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HV7 
_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        1A8G 
_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 
HV7 N   N   N 0 1 N N N -12.216 13.729 32.958 1.696  -0.034 -3.038 N   HV7 1  
HV7 CB  CB  C 0 1 N N N -13.306 13.374 33.823 0.266  -0.007 -2.703 CB  HV7 2  
HV7 CG  CG  C 0 1 Y N N -12.821 12.451 34.915 0.101  -0.002 -1.205 CG  HV7 3  
HV7 CD1 CD1 C 0 1 Y N N -12.135 12.934 36.050 -1.168 0.020  -0.648 CD1 HV7 4  
HV7 CE1 CE1 C 0 1 Y N N -11.798 12.039 37.068 -1.319 0.020  0.730  CE1 HV7 5  
HV7 CD2 CD2 C 0 1 Y N N -13.157 11.090 34.810 1.216  -0.022 -0.388 CD2 HV7 6  
HV7 CE2 CE2 C 0 1 Y N N -12.816 10.195 35.832 1.068  -0.017 0.985  CE2 HV7 7  
HV7 CZ  CZ  C 0 1 Y N N -12.147 10.671 36.970 -0.200 0.006  1.547  CZ  HV7 8  
HV7 OE  OE  O 0 1 N N N -11.866 9.747  37.976 -0.345 0.011  2.899  OE  HV7 9  
HV7 CM  CM  C 0 1 N N N -11.701 10.251 39.304 0.970  -0.012 3.455  CM  HV7 10 
HV7 OH  OH  O 0 1 N N N -11.765 14.299 36.195 -2.263 0.039  -1.452 OH  HV7 11 
HV7 HN1 1HN H 0 1 N N N -12.543 14.352 32.220 2.084  0.843  -2.726 HN1 HV7 12 
HV7 HN2 2HN H 0 1 N N N -11.743 12.907 32.581 1.758  -0.036 -4.045 HN2 HV7 13 
HV7 HB1 1HB H 0 1 N N N -13.822 14.272 34.234 -0.220 -0.889 -3.119 HB1 HV7 14 
HV7 HB2 2HB H 0 1 N N N -14.162 12.938 33.257 -0.187 0.890  -3.121 HB2 HV7 15 
HV7 HE1 HE1 H 0 1 N N N -11.254 12.413 37.951 -2.307 0.039  1.166  HE1 HV7 16 
HV7 HD2 HD2 H 0 1 N N N -13.692 10.721 33.918 2.204  -0.041 -0.824 HD2 HV7 17 
HV7 HE2 HE2 H 0 1 N N N -13.071 9.125  35.741 1.940  -0.032 1.622  HE2 HV7 18 
HV7 HM1 1HM H 0 1 N N N -11.476 9.512  40.108 0.905  -0.009 4.543  HM1 HV7 19 
HV7 HM2 2HM H 0 1 N N N -10.918 11.045 39.303 1.488  -0.912 3.125  HM2 HV7 20 
HV7 HM3 3HM H 0 1 N N N -12.600 10.844 39.588 1.522  0.867  3.122  HM3 HV7 21 
HV7 HOH HOH H 0 1 N N N -11.303 14.624 36.958 -2.505 -0.882 -1.616 HOH HV7 22 
# 
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 
HV7 N   CB  SING N N 1  
HV7 N   HN1 SING N N 2  
HV7 N   HN2 SING N N 3  
HV7 CB  CG  SING N N 4  
HV7 CB  HB1 SING N N 5  
HV7 CB  HB2 SING N N 6  
HV7 CG  CD1 DOUB Y N 7  
HV7 CG  CD2 SING Y N 8  
HV7 CD1 CE1 SING Y N 9  
HV7 CD1 OH  SING N N 10 
HV7 CE1 CZ  DOUB Y N 11 
HV7 CE1 HE1 SING N N 12 
HV7 CD2 CE2 DOUB Y N 13 
HV7 CD2 HD2 SING N N 14 
HV7 CE2 CZ  SING Y N 15 
HV7 CE2 HE2 SING N N 16 
HV7 CZ  OE  SING N N 17 
HV7 OE  CM  SING N N 18 
HV7 CM  HM1 SING N N 19 
HV7 CM  HM2 SING N N 20 
HV7 CM  HM3 SING N N 21 
HV7 OH  HOH SING N N 22 
# 
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 
HV7 SMILES           ACDLabs              10.04 Oc1cc(OC)ccc1CN                                                
HV7 InChI            InChI                1.02b InChI=1/C8H11NO2/c1-11-7-3-2-6(5-9)8(10)4-7/h2-4,10H,5,9H2,1H3 
HV7 InChIKey         InChI                1.02b ALHCLEQKEZOJIY-UHFFFAOYAG                                      
HV7 SMILES_CANONICAL CACTVS               3.341 COc1ccc(CN)c(O)c1                                              
HV7 SMILES           CACTVS               3.341 COc1ccc(CN)c(O)c1                                              
HV7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(c(c1)O)CN                                              
HV7 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(c(c1)O)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 
HV7 "SYSTEMATIC NAME" ACDLabs              10.04 2-(aminomethyl)-5-methoxyphenol  
HV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(aminomethyl)-5-methoxy-phenol 
# 
