data_B74
# 
_chem_comp.id                                    B74 
_chem_comp.name                                  "(3-methylphenyl)methanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-02 
_chem_comp.pdbx_modified_date                    2017-09-29 
_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                        122.164 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B74 
_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        5WOC 
_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 
B74 CB1  C1  C 0 1 N N N 1.389  -3.957 -2.540 2.200  0.339  -0.556 CB1  B74 1  
B74 CG   C2  C 0 1 Y N N 1.085  -1.808 -3.806 -0.227 0.861  -0.232 CG   B74 2  
B74 CD1  C3  C 0 1 Y N N 1.677  -3.079 -3.729 0.778  -0.087 -0.297 CD1  B74 3  
B74 CD2  C4  C 0 1 Y N N 1.158  -1.073 -5.004 -1.530 0.471  0.012  CD2  B74 4  
B74 CE1  C5  C 0 1 Y N N 2.352  -3.612 -4.846 0.477  -1.425 -0.124 CE1  B74 5  
B74 CE2  C6  C 0 1 Y N N 1.833  -1.605 -6.120 -1.829 -0.867 0.191  CE2  B74 6  
B74 CZ   C7  C 0 1 Y N N 2.423  -2.875 -6.043 -0.827 -1.816 0.114  CZ   B74 7  
B74 CB2  C8  C 0 1 N N N 0.511  0.286  -5.093 -2.625 1.504  0.083  CB2  B74 8  
B74 O1   O1  O 0 1 N Y N 1.634  -3.231 -0.968 2.854  0.599  0.687  O1   B74 9  
B74 HB11 H1  H 0 0 N N N 0.338  -4.274 -2.603 2.727  -0.456 -1.084 HB11 B74 10 
B74 HB12 H2  H 0 0 N N N 2.042  -4.839 -2.608 2.203  1.243  -1.165 HB12 B74 11 
B74 HG   H3  H 0 1 N N N 0.575  -1.396 -2.948 0.008  1.906  -0.368 HG   B74 12 
B74 HE1  H4  H 0 1 N N N 2.815  -4.586 -4.783 1.262  -2.165 -0.175 HE1  B74 13 
B74 HE2  H5  H 0 1 N N N 1.896  -1.035 -7.035 -2.849 -1.172 0.376  HE2  B74 14 
B74 HZ   H6  H 0 1 N N N 2.932  -3.287 -6.902 -1.061 -2.861 0.253  HZ   B74 15 
B74 HB21 H7  H 0 0 N N N -0.528 0.176  -5.438 -3.048 1.654  -0.910 HB21 B74 16 
B74 HB22 H8  H 0 0 N N N 0.519  0.762  -4.101 -3.405 1.161  0.762  HB22 B74 17 
B74 H1   H9  H 0 1 N N N 1.069  0.912  -5.805 -2.213 2.445  0.448  H1   B74 18 
B74 H2   H10 H 0 1 N N N 1.426  -3.864 -0.291 3.775  0.879  0.596  H2   B74 19 
# 
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 
B74 CE2 CZ   DOUB Y N 1  
B74 CE2 CD2  SING Y N 2  
B74 CZ  CE1  SING Y N 3  
B74 CB2 CD2  SING N N 4  
B74 CD2 CG   DOUB Y N 5  
B74 CE1 CD1  DOUB Y N 6  
B74 CG  CD1  SING Y N 7  
B74 CD1 CB1  SING N N 8  
B74 CB1 O1   SING N N 9  
B74 CB1 HB11 SING N N 10 
B74 CB1 HB12 SING N N 11 
B74 CG  HG   SING N N 12 
B74 CE1 HE1  SING N N 13 
B74 CE2 HE2  SING N N 14 
B74 CZ  HZ   SING N N 15 
B74 CB2 HB21 SING N N 16 
B74 CB2 HB22 SING N N 17 
B74 CB2 H1   SING N N 18 
B74 O1  H2   SING N N 19 
# 
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 
B74 SMILES           ACDLabs              12.01 "C(O)c1cc(ccc1)C"                                      
B74 InChI            InChI                1.03  "InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3" 
B74 InChIKey         InChI                1.03  JJCKHVUTVOPLBV-UHFFFAOYSA-N                            
B74 SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(CO)c1"                                        
B74 SMILES           CACTVS               3.385 "Cc1cccc(CO)c1"                                        
B74 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)CO"                                        
B74 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)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 
B74 "SYSTEMATIC NAME" ACDLabs              12.01 "(3-methylphenyl)methanol" 
B74 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3-methylphenyl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
B74 "Create component" 2017-08-02 RCSB 
B74 "Initial release"  2017-10-04 RCSB 
#