data_IPH
# 
_chem_comp.id                                    IPH 
_chem_comp.name                                  PHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 O" 
_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                        94.111 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IPH 
_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        1AI7 
_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 
IPH C1  C1  C 0 1 Y N N 10.012 35.433 32.635 0.000  -0.020 0.912  C1  IPH 1  
IPH C2  C2  C 0 1 Y N N 10.550 36.484 31.896 1.200  -0.013 0.217  C2  IPH 2  
IPH C3  C3  C 0 1 Y N N 11.640 37.094 32.487 1.198  0.004  -1.163 C3  IPH 3  
IPH C4  C4  C 0 1 Y N N 12.126 36.714 33.723 0.000  0.013  -1.854 C4  IPH 4  
IPH C5  C5  C 0 1 Y N N 11.535 35.669 34.406 -1.198 0.007  -1.163 C5  IPH 5  
IPH C6  C6  C 0 1 Y N N 10.442 35.013 33.900 -1.200 -0.016 0.217  C6  IPH 6  
IPH O1  O1  O 0 1 N N N 8.955  34.745 32.078 -0.000 -0.037 2.271  O1  IPH 7  
IPH H2  H2  H 0 1 N N N 10.145 36.807 30.921 2.136  -0.020 0.756  H2  IPH 8  
IPH H3  H3  H 0 1 N N N 12.142 37.916 31.950 2.132  0.010  -1.705 H3  IPH 9  
IPH H4  H4  H 0 1 N N N 12.986 37.245 34.164 0.000  0.027  -2.934 H4  IPH 10 
IPH H5  H5  H 0 1 N N N 11.945 35.350 35.378 -2.132 0.015  -1.705 H5  IPH 11 
IPH H6  H6  H 0 1 N N N 9.946  34.208 34.467 -2.136 -0.021 0.755  H6  IPH 12 
IPH HO1 HO1 H 0 1 N N N 8.588  34.028 32.582 0.000  0.884  2.562  HO1 IPH 13 
# 
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 
IPH C1 C2  DOUB Y N 1  
IPH C1 C6  SING Y N 2  
IPH C1 O1  SING N N 3  
IPH C2 C3  SING Y N 4  
IPH C2 H2  SING N N 5  
IPH C3 C4  DOUB Y N 6  
IPH C3 H3  SING N N 7  
IPH C4 C5  SING Y N 8  
IPH C4 H4  SING N N 9  
IPH C5 C6  DOUB Y N 10 
IPH C5 H5  SING N N 11 
IPH C6 H6  SING N N 12 
IPH O1 HO1 SING N N 13 
# 
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 
IPH SMILES           ACDLabs              10.04 Oc1ccccc1                              
IPH InChI            InChI                1.02b InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H 
IPH InChIKey         InChI                1.02b ISWSIDIOOBJBQZ-UHFFFAOYAI              
IPH SMILES_CANONICAL CACTVS               3.341 Oc1ccccc1                              
IPH SMILES           CACTVS               3.341 Oc1ccccc1                              
IPH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)O                            
IPH SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)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 
IPH "SYSTEMATIC NAME" ACDLabs              10.04 phenol 
IPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 phenol 
# 
