data_4V2
# 
_chem_comp.id                                    4V2 
_chem_comp.name                                  "3-(5-MERCAPTO-1,3,4-OXADIAZOL-2-YL)-PHENOL" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-12-10 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        194.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4V2 
_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        4ABQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
4V2 OAA OAA O 0 1 N N N 2.415  0.876  22.203 4.256  1.379  -0.026 OAA 4V2 1  
4V2 CAJ CAJ C 0 1 Y N N 1.424  0.468  23.041 3.287  0.426  -0.015 CAJ 4V2 2  
4V2 CAF CAF C 0 1 Y N N 1.490  0.773  24.396 1.952  0.797  -0.016 CAF 4V2 3  
4V2 CAD CAD C 0 1 Y N N 0.346  -0.254 22.543 3.635  -0.918 -0.009 CAD 4V2 4  
4V2 CAC CAC C 0 1 Y N N -0.667 -0.671 23.399 2.653  -1.891 0.002  CAC 4V2 5  
4V2 CAE CAE C 0 1 Y N N -0.601 -0.366 24.753 1.320  -1.533 0.006  CAE 4V2 6  
4V2 CAL CAL C 0 1 Y N N 0.477  0.356  25.252 0.961  -0.184 -0.005 CAL 4V2 7  
4V2 CAM CAM C 0 1 Y N N 0.543  0.660  26.606 -0.465 0.203  -0.005 CAM 4V2 8  
4V2 OAI OAI O 0 1 Y N N 1.573  1.363  27.148 -1.523 -0.638 0.004  OAI 4V2 9  
4V2 NAH NAH N 0 1 Y N N -0.324 0.348  27.571 -0.937 1.426  -0.009 NAH 4V2 10 
4V2 NAG NAG N 0 1 Y N N 0.074  0.792  28.653 -2.223 1.388  -0.008 NAG 4V2 11 
4V2 CAK CAK C 0 1 Y N N 1.230  1.423  28.459 -2.624 0.137  -0.000 CAK 4V2 12 
4V2 SAB SAB S 0 1 N N N 2.167  2.211  29.710 -4.294 -0.423 0.009  SAB 4V2 13 
4V2 HAA HAA H 0 1 N N N 2.220  0.589  21.318 4.538  1.663  0.854  HAA 4V2 14 
4V2 HAF HAF H 0 1 N N N 2.328  1.334  24.783 1.681  1.842  -0.025 HAF 4V2 15 
4V2 HAD HAD H 0 1 N N N 0.295  -0.491 21.491 4.676  -1.204 -0.012 HAD 4V2 16 
4V2 HAC HAC H 0 1 N N N -1.505 -1.232 23.012 2.930  -2.935 0.006  HAC 4V2 17 
4V2 HAE HAE H 0 1 N N N -1.388 -0.690 25.418 0.556  -2.296 0.013  HAE 4V2 18 
4V2 HAB HAB H 0 1 N N N 3.184  2.667  29.040 -4.968 0.816  -0.001 HAB 4V2 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 
4V2 OAA CAJ SING N N 1  
4V2 CAJ CAF SING Y N 2  
4V2 CAJ CAD DOUB Y N 3  
4V2 CAF CAL DOUB Y N 4  
4V2 CAD CAC SING Y N 5  
4V2 CAC CAE DOUB Y N 6  
4V2 CAE CAL SING Y N 7  
4V2 CAL CAM SING N N 8  
4V2 CAM OAI SING Y N 9  
4V2 CAM NAH DOUB Y N 10 
4V2 OAI CAK SING Y N 11 
4V2 NAH NAG SING Y N 12 
4V2 NAG CAK DOUB Y N 13 
4V2 CAK SAB SING N N 14 
4V2 OAA HAA SING N N 15 
4V2 CAF HAF SING N N 16 
4V2 CAD HAD SING N N 17 
4V2 CAC HAC SING N N 18 
4V2 CAE HAE SING N N 19 
4V2 SAB HAB SING N N 20 
# 
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 
4V2 SMILES           ACDLabs              12.01 "Sc1nnc(o1)c2cc(O)ccc2"                                                    
4V2 InChI            InChI                1.03  "InChI=1S/C8H6N2O2S/c11-6-3-1-2-5(4-6)7-9-10-8(13)12-7/h1-4,11H,(H,10,13)" 
4V2 InChIKey         InChI                1.03  CNOGHDSTUCQSOV-UHFFFAOYSA-N                                                
4V2 SMILES_CANONICAL CACTVS               3.385 "Oc1cccc(c1)c2oc(S)nn2"                                                    
4V2 SMILES           CACTVS               3.385 "Oc1cccc(c1)c2oc(S)nn2"                                                    
4V2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)O)c2nnc(o2)S"                                                  
4V2 SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)O)c2nnc(o2)S"                                                  
# 
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 
4V2 "SYSTEMATIC NAME" ACDLabs              12.01 "3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)phenol" 
4V2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)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 
4V2 "Create component"  2011-12-10 EBI  
4V2 "Initial release"   2012-09-21 RCSB 
4V2 "Modify descriptor" 2014-09-05 RCSB 
# 
