data_DE5
# 
_chem_comp.id                                    DE5 
_chem_comp.name                                  "2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-15 
_chem_comp.pdbx_modified_date                    2018-03-16 
_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                        157.194 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DE5 
_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        6FHQ 
_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 
DE5 C4 C1 C 0 1 N N N 19.576 2.654  7.864  -1.554 -0.206 0.012  C4 DE5 1  
DE5 C5 C2 C 0 1 N N N 19.353 1.152  8.260  -2.967 -0.731 0.014  C5 DE5 2  
DE5 N1 N1 N 0 1 Y N N 19.145 4.503  4.788  1.853  -1.319 -0.012 N1 DE5 3  
DE5 N2 N2 N 0 1 N N N 19.201 2.932  6.566  -0.516 -1.066 0.001  N2 DE5 4  
DE5 C3 C3 C 0 1 Y N N 19.282 4.189  6.084  0.787  -0.582 -0.002 C3 DE5 5  
DE5 N3 N3 N 0 1 N N N 19.414 0.913  9.741  -3.908 0.396  0.020  N3 DE5 6  
DE5 C2 C4 C 0 1 Y N N 19.254 5.832  4.505  3.014  -0.691 -0.012 C2 DE5 7  
DE5 C1 C5 C 0 1 Y N N 19.496 6.605  5.585  2.925  0.641  -0.002 C1 DE5 8  
DE5 S1 S1 S 0 1 Y N N 19.550 5.630  6.950  1.217  1.073  0.009  S1 DE5 9  
DE5 O1 O1 O 0 1 N N N 19.987 3.496  8.689  -1.351 0.989  0.014  O1 DE5 10 
DE5 H1 H1 H 0 1 N N N 18.363 0.838  7.896  -3.131 -1.337 -0.877 H1 DE5 11 
DE5 H2 H2 H 0 1 N N N 20.131 0.544  7.776  -3.126 -1.342 0.903  H2 DE5 12 
DE5 H3 H3 H 0 1 N N N 18.866 2.196  5.978  -0.678 -2.022 -0.005 H3 DE5 13 
DE5 H4 H4 H 0 1 N N N 19.265 -0.058 9.929  -3.738 1.013  -0.760 H4 DE5 14 
DE5 H5 H5 H 0 1 N N N 20.312 1.185  10.086 -4.863 0.070  0.022  H5 DE5 15 
DE5 H7 H7 H 0 1 N N N 19.156 6.231  3.506  3.960  -1.212 -0.020 H7 DE5 16 
DE5 H8 H8 H 0 1 N N N 19.633 7.676  5.573  3.754  1.332  -0.001 H8 DE5 17 
# 
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 
DE5 C2 N1 SING Y N 1  
DE5 C2 C1 DOUB Y N 2  
DE5 N1 C3 DOUB Y N 3  
DE5 C1 S1 SING Y N 4  
DE5 C3 N2 SING N N 5  
DE5 C3 S1 SING Y N 6  
DE5 N2 C4 SING N N 7  
DE5 C4 C5 SING N N 8  
DE5 C4 O1 DOUB N N 9  
DE5 C5 N3 SING N N 10 
DE5 C5 H1 SING N N 11 
DE5 C5 H2 SING N N 12 
DE5 N2 H3 SING N N 13 
DE5 N3 H4 SING N N 14 
DE5 N3 H5 SING N N 15 
DE5 C2 H7 SING N N 16 
DE5 C1 H8 SING N N 17 
# 
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 
DE5 InChI            InChI                1.03  "InChI=1S/C5H7N3OS/c6-3-4(9)8-5-7-1-2-10-5/h1-2H,3,6H2,(H,7,8,9)" 
DE5 InChIKey         InChI                1.03  JVRRHVNPKGSGSX-UHFFFAOYSA-N                                       
DE5 SMILES_CANONICAL CACTVS               3.385 "NCC(=O)Nc1sccn1"                                                 
DE5 SMILES           CACTVS               3.385 "NCC(=O)Nc1sccn1"                                                 
DE5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1csc(n1)NC(=O)CN"                                               
DE5 SMILES           "OpenEye OEToolkits" 2.0.6 "c1csc(n1)NC(=O)CN"                                               
# 
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 
DE5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-azanyl-~{N}-(1,3-thiazol-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 
DE5 "Create component" 2018-01-15 EBI  
DE5 "Initial release"  2018-03-21 RCSB 
# 
