data_4NL
# 
_chem_comp.id                                    4NL 
_chem_comp.name                                  4-AMINOPHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-05 
_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                        109.126 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4NL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
4NL C2 C2 C 0 1 Y N N 0.864  -13.029 0.662  2.921  -1.631 0.608  C2 4NL 1  
4NL C6 C6 C 0 1 Y N N -0.199 -11.828 2.447  0.807  -0.463 0.561  C6 4NL 2  
4NL C3 C3 C 0 1 Y N N -0.047 -12.498 -0.237 2.878  -1.652 2.002  C3 4NL 3  
4NL C4 C4 C 0 1 Y N N -1.034 -11.633 0.205  1.800  -1.079 2.676  C4 4NL 4  
4NL C5 C5 C 0 1 Y N N -1.110 -11.297 1.548  0.764  -0.484 1.955  C5 4NL 5  
4NL C1 C1 C 0 1 Y N N 0.788  -12.694 2.005  1.885  -1.036 -0.112 C1 4NL 6  
4NL N1 N1 N 0 1 N N N 1.747  -13.238 2.940  1.928  -1.014 -1.522 N1 4NL 7  
4NL O1 O1 O 0 1 N N N -1.968 -11.102 -0.708 1.758  -1.099 4.036  O1 4NL 8  
4NL H2 H2 H 0 1 N N N 0.009  -12.776 -1.324 3.689  -2.116 2.558  H2 4NL 9  
4NL H6 H6 H 0 1 N N N 1.423  -13.671 3.814  1.262  -0.462 -2.022 H6 4NL 10 
4NL H3 H3 H 0 1 N N N -1.915 -10.603 1.908  -0.079 -0.035 2.474  H3 4NL 11 
4NL H5 H5 H 0 1 N N N -2.559 -10.457 -0.239 1.063  -0.505 4.360  H5 4NL 12 
4NL H4 H4 H 0 1 N N N -0.266 -11.564 3.537  -0.005 0.003  0.009  H4 4NL 13 
4NL H1 H1 H 0 1 N N N 1.658  -13.737 0.304  3.766  -2.080 0.093  H1 4NL 14 
4NL H7 H7 H 0 1 N N N 2.753  -13.181 2.737  2.561  -1.623 -2.000 H7 4NL 15 
# 
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 
4NL C2 C3 SING Y N 1  
4NL C2 H1 SING N N 2  
4NL C2 C1 DOUB Y N 3  
4NL C6 C5 DOUB Y N 4  
4NL C6 C1 SING Y N 5  
4NL C6 H4 SING N N 6  
4NL C3 H2 SING N N 7  
4NL C3 C4 DOUB Y N 8  
4NL C4 O1 SING N N 9  
4NL C4 C5 SING Y N 10 
4NL C5 H3 SING N N 11 
4NL C1 N1 SING N N 12 
4NL N1 H7 SING N N 13 
4NL N1 H6 SING N N 14 
4NL O1 H5 SING N N 15 
# 
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 
4NL SMILES           ACDLabs              10.04 Oc1ccc(N)cc1                                  
4NL InChI            InChI                1.02b InChI=1/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 
4NL InChIKey         InChI                1.02b PLIKAWJENQZMHA-UHFFFAOYAD                     
4NL SMILES_CANONICAL CACTVS               3.341 Nc1ccc(O)cc1                                  
4NL SMILES           CACTVS               3.341 Nc1ccc(O)cc1                                  
4NL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1N)O                                  
4NL SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1N)O                                  
# 
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 
4NL "SYSTEMATIC NAME" ACDLabs              10.04 4-aminophenol 
4NL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-aminophenol 
# 
