data_31E
# 
_chem_comp.id                                    31E 
_chem_comp.name                                  "(Z)-[(furan-2-ylmethyl)imino]methanethiol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-05-16 
_chem_comp.pdbx_modified_date                    2016-04-29 
_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                        141.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     31E 
_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        4PKK 
_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 
31E CAI C1 C 0 1 N N N -48.855 34.240 -6.477 2.135  -0.641 -0.770 CAI 31E 1  
31E SAB S1 S 0 1 N N N -49.762 33.878 -5.168 2.730  0.706  0.198  SAB 31E 2  
31E NAG N1 N 0 1 N N N -47.600 34.682 -6.321 1.039  -1.244 -0.435 NAG 31E 3  
31E CAF C2 C 0 1 N N N -46.995 34.857 -4.993 0.295  -0.808 0.749  CAF 31E 4  
31E CAJ C3 C 0 1 Y N N -45.475 34.719 -5.102 -1.045 -0.263 0.327  CAJ 31E 5  
31E OAH O1 O 0 1 Y N N -44.838 33.582 -5.365 -1.309 1.014  0.008  OAH 31E 6  
31E CAD C4 C 0 1 Y N N -43.507 33.894 -5.374 -2.606 1.136  -0.319 CAD 31E 7  
31E CAC C5 C 0 1 Y N N -43.389 35.198 -5.118 -3.187 -0.073 -0.210 CAC 31E 8  
31E CAE C6 C 0 1 Y N N -44.606 35.712 -4.950 -2.179 -0.975 0.201  CAE 31E 9  
31E H1  H1 H 0 1 N N N -49.267 34.123 -7.468 2.681  -0.960 -1.645 H1  31E 10 
31E H2  H2 H 0 1 N N N -50.880 33.496 -5.711 3.899  1.028  -0.522 H2  31E 11 
31E H3  H3 H 0 1 N N N -47.246 35.855 -4.605 0.149  -1.655 1.419  H3  31E 12 
31E H4  H4 H 0 1 N N N -47.385 34.089 -4.309 0.857  -0.029 1.265  H4  31E 13 
31E H5  H5 H 0 1 N N N -42.694 33.206 -5.556 -3.099 2.049  -0.618 H5  31E 14 
31E H6  H6 H 0 1 N N N -42.460 35.746 -5.057 -4.222 -0.309 -0.403 H6  31E 15 
31E H7  H7 H 0 1 N N N -44.842 36.743 -4.731 -2.298 -2.034 0.382  H7  31E 16 
# 
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 
31E CAI NAG DOUB N N 1  
31E CAI SAB SING N N 2  
31E NAG CAF SING N N 3  
31E CAD OAH SING Y N 4  
31E CAD CAC DOUB Y N 5  
31E OAH CAJ SING Y N 6  
31E CAC CAE SING Y N 7  
31E CAJ CAF SING N N 8  
31E CAJ CAE DOUB Y N 9  
31E CAI H1  SING N N 10 
31E SAB H2  SING N N 11 
31E CAF H3  SING N N 12 
31E CAF H4  SING N N 13 
31E CAD H5  SING N N 14 
31E CAC H6  SING N N 15 
31E CAE H7  SING N N 16 
# 
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 
31E SMILES           ACDLabs              12.01 S\C=N/Cc1occc1                                              
31E InChI            InChI                1.03  "InChI=1S/C6H7NOS/c9-5-7-4-6-2-1-3-8-6/h1-3,5H,4H2,(H,7,9)" 
31E InChIKey         InChI                1.03  BDAKRWHGDWIWEU-UHFFFAOYSA-N                                 
31E SMILES_CANONICAL CACTVS               3.385 SC=NCc1occc1                                                
31E SMILES           CACTVS               3.385 SC=NCc1occc1                                                
31E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(oc1)C/N=C\S"                                          
31E SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(oc1)CN=CS"                                            
# 
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 
31E "SYSTEMATIC NAME" ACDLabs              12.01 "(Z)-[(furan-2-ylmethyl)imino]methanethiol"       
31E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1Z)-N-(furan-2-ylmethyl)methanimidothioic 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 
31E "Create component"  2014-05-16 RCSB 
31E "Modify descriptor" 2014-09-05 RCSB 
31E "Initial release"   2016-05-04 RCSB 
#