data_7CZ
# 
_chem_comp.id                                    7CZ 
_chem_comp.name                                  2-hydroxycyclohepta-2,4,6-triene-1-thione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-06 
_chem_comp.pdbx_modified_date                    2017-04-21 
_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                        138.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7CZ 
_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        5THN 
_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 
7CZ SAH S1 S 0 1 N N N -6.128 0.291  17.060 2.273  -0.659 -0.001 SAH 7CZ 1  
7CZ CAF C1 C 0 1 N N N -5.743 1.610  16.057 0.584  -0.375 -0.001 CAF 7CZ 2  
7CZ CAG C2 C 0 1 N N N -6.237 2.922  16.387 -0.232 -1.520 0.001  CAG 7CZ 3  
7CZ CAD C3 C 0 1 N N N -6.084 4.197  15.750 -1.606 -1.590 0.001  CAD 7CZ 4  
7CZ CAC C4 C 0 1 N N N -5.389 4.470  14.611 -2.533 -0.548 0.001  CAC 7CZ 5  
7CZ CAB C5 C 0 1 N N N -4.701 3.574  13.854 -2.310 0.812  -0.001 CAB 7CZ 6  
7CZ CAA C6 C 0 1 N N N -4.509 2.212  13.997 -1.098 1.500  -0.002 CAA 7CZ 7  
7CZ CAE C7 C 0 1 N N N -4.955 1.362  14.944 0.185  0.986  0.003  CAE 7CZ 8  
7CZ OAI O1 O 0 1 N N N -4.547 0.093  14.728 1.187  1.897  0.001  OAI 7CZ 9  
7CZ H1  H1 H 0 1 N N N -6.837 2.951  17.285 0.287  -2.467 0.001  H1  7CZ 10 
7CZ H2  H2 H 0 1 N N N -6.574 5.034  16.226 -2.023 -2.586 0.002  H2  7CZ 11 
7CZ H3  H3 H 0 1 N N N -5.384 5.497  14.277 -3.570 -0.849 0.001  H3  7CZ 12 
7CZ H4  H4 H 0 1 N N N -4.219 4.002  12.987 -3.196 1.430  -0.006 H4  7CZ 13 
7CZ H5  H5 H 0 1 N N N -3.905 1.756  13.227 -1.171 2.578  -0.004 H5  7CZ 14 
7CZ H6  H6 H 0 1 N N N -4.883 -0.470 15.416 2.072  1.507  0.005  H6  7CZ 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 
7CZ CAB CAA SING N N 1  
7CZ CAB CAC DOUB N N 2  
7CZ CAA CAE DOUB N N 3  
7CZ CAC CAD SING N N 4  
7CZ OAI CAE SING N N 5  
7CZ CAE CAF SING N N 6  
7CZ CAD CAG DOUB N N 7  
7CZ CAF CAG SING N N 8  
7CZ CAF SAH DOUB N N 9  
7CZ CAG H1  SING N N 10 
7CZ CAD H2  SING N N 11 
7CZ CAC H3  SING N N 12 
7CZ CAB H4  SING N N 13 
7CZ CAA H5  SING N N 14 
7CZ OAI H6  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 
7CZ SMILES           ACDLabs              12.01 S=C1C=CC=CC=C1O                                      
7CZ InChI            InChI                1.03  "InChI=1S/C7H6OS/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)" 
7CZ InChIKey         InChI                1.03  DNBQDZRBEGFUEA-UHFFFAOYSA-N                          
7CZ SMILES_CANONICAL CACTVS               3.385 OC1=CC=CC=CC1=S                                      
7CZ SMILES           CACTVS               3.385 OC1=CC=CC=CC1=S                                      
7CZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=CC=C(C(=S)C=C1)O"                                
7CZ SMILES           "OpenEye OEToolkits" 2.0.6 "C1=CC=C(C(=S)C=C1)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 
7CZ "SYSTEMATIC NAME" ACDLabs              12.01 2-hydroxycyclohepta-2,4,6-triene-1-thione  
7CZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2-oxidanylcyclohepta-2,4,6-triene-1-thione 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7CZ "Create component" 2016-10-06 RCSB 
7CZ "Initial release"  2017-04-26 RCSB 
#