data_3HY
# 
_chem_comp.id                                    3HY 
_chem_comp.name                                  "3-(hydroxymethyl)phenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-10-03 
_chem_comp.pdbx_modified_date                    2013-10-18 
_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                        124.137 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3HY 
_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        4MSF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
3HY C4 C4 C 0 1 Y N N 4.946 4.472 30.025 0.494  1.435  0.112  C4 3HY 1  
3HY C5 C5 C 0 1 Y N N 4.344 5.019 31.074 -0.812 1.819  -0.127 C5 3HY 2  
3HY C6 C6 C 0 1 Y N N 3.008 5.236 31.030 -1.815 0.870  -0.178 C6 3HY 3  
3HY C7 C7 C 0 1 Y N N 2.295 4.928 29.909 -1.509 -0.470 0.010  C7 3HY 4  
3HY C8 C8 C 0 1 Y N N 2.985 4.361 28.867 -0.197 -0.853 0.250  C8 3HY 5  
3HY C2 C2 C 0 1 N N N 5.143 3.474 27.863 2.227  -0.316 0.555  C2 3HY 6  
3HY O1 O1 O 0 1 N N N 5.603 4.164 26.809 2.877  -0.594 -0.687 O1 3HY 7  
3HY C3 C3 C 0 1 Y N N 4.340 4.131 28.915 0.802  0.099  0.294  C3 3HY 8  
3HY O2 O2 O 0 1 N N N 0.946 5.147 29.887 -2.493 -1.406 -0.040 O2 3HY 9  
3HY H1 H1 H 0 1 N N N 6.009 4.296 30.091 1.276  2.179  0.152  H1 3HY 10 
3HY H2 H2 H 0 1 N N N 4.913 5.288 31.952 -1.050 2.863  -0.273 H2 3HY 11 
3HY H3 H3 H 0 1 N N N 2.504 5.656 31.888 -2.835 1.170  -0.365 H3 3HY 12 
3HY H4 H4 H 0 1 N N N 2.443 4.085 27.975 0.044  -1.896 0.392  H4 3HY 13 
3HY H5 H5 H 0 1 N N N 4.521 2.662 27.457 2.237  -1.210 1.178  H5 3HY 14 
3HY H6 H6 H 0 1 N N N 6.024 3.046 28.364 2.752  0.490  1.067  H6 3HY 15 
3HY H7 H7 H 0 1 N N N 6.095 3.583 26.240 3.799  -0.868 -0.596 H7 3HY 16 
3HY H8 H8 H 0 1 N N N 0.676 5.546 30.706 -2.647 -1.769 -0.923 H8 3HY 17 
# 
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 
3HY O1 C2 SING N N 1  
3HY C2 C3 SING N N 2  
3HY C8 C3 DOUB Y N 3  
3HY C8 C7 SING Y N 4  
3HY C3 C4 SING Y N 5  
3HY O2 C7 SING N N 6  
3HY C7 C6 DOUB Y N 7  
3HY C4 C5 DOUB Y N 8  
3HY C6 C5 SING Y N 9  
3HY C4 H1 SING N N 10 
3HY C5 H2 SING N N 11 
3HY C6 H3 SING N N 12 
3HY C8 H4 SING N N 13 
3HY C2 H5 SING N N 14 
3HY C2 H6 SING N N 15 
3HY O1 H7 SING N N 16 
3HY O2 H8 SING N N 17 
# 
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 
3HY SMILES           ACDLabs              12.01 "OCc1cc(O)ccc1"                                      
3HY InChI            InChI                1.03  "InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2" 
3HY InChIKey         InChI                1.03  OKVJCVWFVRATSG-UHFFFAOYSA-N                          
3HY SMILES_CANONICAL CACTVS               3.385 "OCc1cccc(O)c1"                                      
3HY SMILES           CACTVS               3.385 "OCc1cccc(O)c1"                                      
3HY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)O)CO"                                    
3HY SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)O)CO"                                    
# 
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 
3HY "SYSTEMATIC NAME" ACDLabs              12.01 "3-(hydroxymethyl)phenol" 
3HY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(hydroxymethyl)phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3HY "Create component" 2013-10-03 PDBJ 
3HY "Initial release"  2013-10-23 RCSB 
# 
