data_3SK
# 
_chem_comp.id                                    3SK 
_chem_comp.name                                  "2-methylbenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-10-17 
_chem_comp.pdbx_modified_date                    2015-09-25 
_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                        136.148 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3SK 
_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        4RLF 
_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 
3SK O8  O8  O 0 1 N N N 16.353 -3.650 23.910 2.225  -0.808 0.110  O8  3SK 1  
3SK C1  C1  C 0 1 N N N 15.206 -3.308 24.480 1.621  0.242  0.014  C1  3SK 2  
3SK O9  O9  O 0 1 N N N 14.576 -4.043 25.266 2.299  1.402  -0.093 O9  3SK 3  
3SK C2  C2  C 0 1 Y N N 14.629 -1.923 24.336 0.144  0.247  0.010  C2  3SK 4  
3SK C3  C3  C 0 1 Y N N 14.417 -1.353 23.099 -0.554 1.456  0.031  C3  3SK 5  
3SK C4  C4  C 0 1 Y N N 13.940 -0.075 23.006 -1.933 1.453  0.027  C4  3SK 6  
3SK C5  C5  C 0 1 Y N N 13.608 0.707  24.113 -2.625 0.255  0.002  C5  3SK 7  
3SK C6  C6  C 0 1 Y N N 13.744 0.113  25.390 -1.940 -0.947 -0.019 C6  3SK 8  
3SK C7  C7  C 0 1 Y N N 14.286 -1.133 25.521 -0.561 -0.958 -0.021 C7  3SK 9  
3SK C10 C10 C 0 1 N N N 14.371 -1.627 26.978 0.184  -2.268 -0.050 C10 3SK 10 
3SK H1  H1  H 0 1 N N N 15.045 -4.861 25.380 3.264  1.348  -0.090 H1  3SK 11 
3SK H2  H2  H 0 1 N N N 14.628 -1.917 22.202 -0.014 2.392  0.051  H2  3SK 12 
3SK H3  H3  H 0 1 N N N 13.813 0.352  22.022 -2.474 2.388  0.044  H3  3SK 13 
3SK H4  H4  H 0 1 N N N 13.262 1.724  24.000 -3.705 0.259  -0.001 H4  3SK 14 
3SK H5  H5  H 0 1 N N N 13.416 0.650  26.268 -2.487 -1.878 -0.038 H5  3SK 15 
3SK H6  H6  H 0 1 N N N 15.349 -1.356 27.401 0.463  -2.550 0.965  H6  3SK 16 
3SK H7  H7  H 0 1 N N N 13.572 -1.158 27.571 -0.456 -3.040 -0.479 H7  3SK 17 
3SK H8  H8  H 0 1 N N N 14.252 -2.720 27.002 1.082  -2.162 -0.658 H8  3SK 18 
# 
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 
3SK C4  C3  DOUB Y N 1  
3SK C4  C5  SING Y N 2  
3SK C3  C2  SING Y N 3  
3SK O8  C1  DOUB N N 4  
3SK C5  C6  DOUB Y N 5  
3SK C2  C1  SING N N 6  
3SK C2  C7  DOUB Y N 7  
3SK C1  O9  SING N N 8  
3SK C6  C7  SING Y N 9  
3SK C7  C10 SING N N 10 
3SK O9  H1  SING N N 11 
3SK C3  H2  SING N N 12 
3SK C4  H3  SING N N 13 
3SK C5  H4  SING N N 14 
3SK C6  H5  SING N N 15 
3SK C10 H6  SING N N 16 
3SK C10 H7  SING N N 17 
3SK C10 H8  SING N N 18 
# 
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 
3SK SMILES           ACDLabs              12.01 "O=C(O)c1ccccc1C"                                            
3SK InChI            InChI                1.03  "InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)" 
3SK InChIKey         InChI                1.03  ZWLPBLYKEWSWPD-UHFFFAOYSA-N                                  
3SK SMILES_CANONICAL CACTVS               3.385 "Cc1ccccc1C(O)=O"                                            
3SK SMILES           CACTVS               3.385 "Cc1ccccc1C(O)=O"                                            
3SK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccccc1C(=O)O"                                            
3SK SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccccc1C(=O)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 
3SK "SYSTEMATIC NAME" ACDLabs              12.01 "2-methylbenzoic acid" 
3SK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-methylbenzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3SK "Create component" 2014-10-17 RCSB 
3SK "Initial release"  2015-09-30 RCSB 
# 
