data_5VM
# 
_chem_comp.id                                    5VM 
_chem_comp.name                                  "5-chloranyl-3~{H}-1,3-benzoxazole-2-thione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H4 Cl 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                     2015-12-09 
_chem_comp.pdbx_modified_date                    2016-04-22 
_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                        185.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5VM 
_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        5F6X 
_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 
5VM OAG O1  O  0 1 N N N 32.417 11.154 57.861 1.746  -1.085 -0.000 OAG  5VM 1  
5VM CAK C1  C  0 1 Y N N 33.744 11.160 57.669 0.400  -0.922 -0.000 CAK  5VM 2  
5VM CAD C2  C  0 1 Y N N 34.629 10.187 57.905 -0.660 -1.815 -0.000 CAD  5VM 3  
5VM CAC C3  C  0 1 Y N N 35.957 10.417 57.635 -1.959 -1.343 0.000  CAC  5VM 4  
5VM CAH C4  C  0 1 Y N N 36.338 11.641 57.134 -2.207 0.020  0.000  CAH  5VM 5  
5VM CLB CL1 CL 0 0 N N N 37.983 11.925 56.832 -3.843 0.601  0.000  CLAB 5VM 6  
5VM CAE C5  C  0 1 Y N N 35.389 12.629 56.902 -1.156 0.917  0.000  CAE  5VM 7  
5VM CAJ C6  C  0 1 Y N N 34.102 12.364 57.173 0.149  0.450  -0.000 CAJ  5VM 8  
5VM NAF N1  N  0 1 N N N 32.991 13.112 57.059 1.392  1.083  -0.001 NAF  5VM 9  
5VM CAI C7  C  0 1 N N N 31.984 12.353 57.480 2.336  0.121  -0.000 CAI  5VM 10 
5VM SAA S1  S  0 1 N N N 30.288 12.807 57.561 4.026  0.395  0.000  SAA  5VM 11 
5VM H1  H1  H  0 1 N N N 34.306 9.236  58.301 -0.472 -2.878 -0.000 H1   5VM 12 
5VM H2  H2  H  0 1 N N N 36.693 9.647  57.814 -2.784 -2.040 -0.000 H2   5VM 13 
5VM H3  H3  H  0 1 N N N 35.682 13.592 56.511 -1.351 1.979  0.000  H3   5VM 14 
5VM H4  H4  H  0 1 N N N 32.933 14.052 56.724 1.548  2.040  -0.001 H4   5VM 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 
5VM CLB CAH SING N N 1  
5VM CAE CAH DOUB Y N 2  
5VM CAE CAJ SING Y N 3  
5VM NAF CAJ SING N N 4  
5VM NAF CAI SING N N 5  
5VM CAH CAC SING Y N 6  
5VM CAJ CAK DOUB Y N 7  
5VM CAI SAA DOUB N N 8  
5VM CAI OAG SING N N 9  
5VM CAC CAD DOUB Y N 10 
5VM CAK OAG SING N N 11 
5VM CAK CAD SING Y N 12 
5VM CAD H1  SING N N 13 
5VM CAC H2  SING N N 14 
5VM CAE H3  SING N N 15 
5VM NAF H4  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 
5VM InChI            InChI                1.03  "InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)" 
5VM InChIKey         InChI                1.03  BOBIZYYFYLLRAH-UHFFFAOYSA-N                                      
5VM SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2OC(=S)Nc2c1"                                            
5VM SMILES           CACTVS               3.385 "Clc1ccc2OC(=S)Nc2c1"                                            
5VM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1Cl)NC(=S)O2"                                          
5VM SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1Cl)NC(=S)O2"                                          
# 
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 
5VM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-chloranyl-3~{H}-1,3-benzoxazole-2-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 
5VM "Create component" 2015-12-09 RCSB 
5VM "Initial release"  2016-04-27 RCSB 
#