data_ZC3
# 
_chem_comp.id                                    ZC3 
_chem_comp.name                                  "N-(5-FLUORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 F N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-06-10 
_chem_comp.pdbx_modified_date                    2016-06-24 
_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                        210.228 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZC3 
_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        5A4L 
_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 
ZC3 NAG  NAG  N 0 1 Y N N -5.025 -16.253 -44.389 0.151  -1.251 -0.000 NAG  ZC3 1  
ZC3 CAM  CAM  C 0 1 Y N N -5.950 -15.772 -45.249 -1.034 -0.609 -0.000 CAM  ZC3 2  
ZC3 CAF  CAF  C 0 1 Y N N -6.873 -16.456 -45.931 -2.335 -1.157 -0.000 CAF  ZC3 3  
ZC3 CAK  CAK  C 0 1 Y N N -7.758 -15.811 -46.784 -3.435 -0.335 -0.000 CAK  ZC3 4  
ZC3 FAC  FAC  F 0 1 N N N -8.728 -16.531 -47.503 -4.674 -0.875 0.000  FAC  ZC3 5  
ZC3 CAD  CAD  C 0 1 Y N N -7.668 -14.438 -46.916 -3.286 1.046  0.000  CAD  ZC3 6  
ZC3 CAE  CAE  C 0 1 Y N N -6.698 -13.764 -46.195 -2.026 1.601  0.000  CAE  ZC3 7  
ZC3 CAN  CAN  C 0 1 Y N N -5.877 -14.432 -45.392 -0.899 0.782  -0.000 CAN  ZC3 8  
ZC3 SAI  SAI  S 0 1 Y N N -4.657 -13.889 -44.439 0.819  1.174  -0.000 SAI  ZC3 9  
ZC3 CAL  CAL  C 0 1 Y N N -4.239 -15.315 -43.860 1.223  -0.537 -0.000 CAL  ZC3 10 
ZC3 NAH  NAH  N 0 1 N N N -3.247 -15.511 -42.994 2.512  -1.046 0.000  NAH  ZC3 11 
ZC3 CAJ  CAJ  C 0 1 N N N -2.829 -16.768 -42.800 3.567  -0.207 0.000  CAJ  ZC3 12 
ZC3 OAB  OAB  O 0 1 N N N -1.912 -17.069 -42.039 3.389  0.992  -0.000 OAB  ZC3 13 
ZC3 CAA  CAA  C 0 1 N N N -3.584 -17.839 -43.590 4.969  -0.761 0.000  CAA  ZC3 14 
ZC3 HAF  HAF  H 0 1 N N N -6.932 -17.528 -45.817 -2.466 -2.229 -0.001 HAF  ZC3 15 
ZC3 HAD  HAD  H 0 1 N N N -8.341 -13.902 -47.569 -4.157 1.684  -0.000 HAD  ZC3 16 
ZC3 HAE  HAE  H 0 1 N N N -6.608 -12.692 -46.285 -1.911 2.675  0.000  HAE  ZC3 17 
ZC3 HAH  HAH  H 0 1 N N N -2.828 -14.746 -42.505 2.654  -2.005 0.000  HAH  ZC3 18 
ZC3 HAA1 HAA1 H 0 0 N N N -3.170 -18.830 -43.353 4.930  -1.850 0.001  HAA1 ZC3 19 
ZC3 HAA2 HAA2 H 0 0 N N N -4.650 -17.812 -43.318 5.496  -0.417 -0.890 HAA2 ZC3 20 
ZC3 HAA3 HAA3 H 0 0 N N N -3.475 -17.645 -44.667 5.495  -0.416 0.890  HAA3 ZC3 21 
# 
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 
ZC3 NAG CAM  SING Y N 1  
ZC3 NAG CAL  DOUB Y N 2  
ZC3 CAM CAF  SING Y N 3  
ZC3 CAM CAN  DOUB Y N 4  
ZC3 CAF CAK  DOUB Y N 5  
ZC3 CAK FAC  SING N N 6  
ZC3 CAK CAD  SING Y N 7  
ZC3 CAD CAE  DOUB Y N 8  
ZC3 CAE CAN  SING Y N 9  
ZC3 CAN SAI  SING Y N 10 
ZC3 SAI CAL  SING Y N 11 
ZC3 CAL NAH  SING N N 12 
ZC3 NAH CAJ  SING N N 13 
ZC3 CAJ OAB  DOUB N N 14 
ZC3 CAJ CAA  SING N N 15 
ZC3 CAF HAF  SING N N 16 
ZC3 CAD HAD  SING N N 17 
ZC3 CAE HAE  SING N N 18 
ZC3 NAH HAH  SING N N 19 
ZC3 CAA HAA1 SING N N 20 
ZC3 CAA HAA2 SING N N 21 
ZC3 CAA HAA3 SING N N 22 
# 
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 
ZC3 InChI            InChI                1.03  "InChI=1S/C9H7FN2OS/c1-5(13)11-9-12-7-4-6(10)2-3-8(7)14-9/h2-4H,1H3,(H,11,12,13)" 
ZC3 InChIKey         InChI                1.03  DPZGAHUPXGKUDW-UHFFFAOYSA-N                                                       
ZC3 SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1sc2ccc(F)cc2n1"                                                         
ZC3 SMILES           CACTVS               3.385 "CC(=O)Nc1sc2ccc(F)cc2n1"                                                         
ZC3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2cc(ccc2s1)F"                                                         
ZC3 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2cc(ccc2s1)F"                                                         
# 
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 
ZC3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(5-fluoranyl-1,3-benzothiazol-2-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZC3 "Create component" 2015-06-10 EBI  
ZC3 "Initial release"  2016-06-29 RCSB 
# 
