data_A5E
# 
_chem_comp.id                                    A5E 
_chem_comp.name                                  "3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 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                     2017-08-16 
_chem_comp.pdbx_modified_date                    2017-10-27 
_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                        180.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A5E 
_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        5ORN 
_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 
A5E C7 C1 C 0 1 Y N N 1.018  26.084 -21.360 3.668  0.075  -0.077 C7 A5E 1  
A5E C4 C2 C 0 1 Y N N -0.119 28.182 -22.166 1.178  -0.216 0.041  C4 A5E 2  
A5E C5 C3 C 0 1 Y N N 0.933  28.421 -21.279 1.890  -1.371 -0.094 C5 A5E 3  
A5E C6 C4 C 0 1 Y N N 1.555  27.234 -20.835 3.255  -1.194 -0.152 C6 A5E 4  
A5E C3 C5 C 0 1 N N N -1.000 29.158 -22.868 -0.284 -0.126 0.127  C3 A5E 5  
A5E C2 C6 C 0 1 N N N -2.036 28.567 -23.785 -0.935 1.224  0.269  C2 A5E 6  
A5E C1 C7 C 0 1 N N N -2.888 29.581 -24.537 -2.280 1.227  -0.459 C1 A5E 7  
A5E O  O1 O 0 1 N N N -3.074 31.945 -24.870 -4.256 0.026  0.032  O  A5E 8  
A5E C  C8 C 0 1 N N N -2.480 31.027 -24.279 -3.049 -0.016 -0.084 C  A5E 9  
A5E N1 N1 N 0 1 N N N -1.494 31.290 -23.406 -2.389 -1.171 0.120  N1 A5E 10 
A5E N  N2 N 0 1 N N N -0.803 30.412 -22.670 -0.992 -1.209 0.074  N  A5E 11 
A5E S  S1 S 0 1 Y N N -0.257 26.496 -22.401 2.285  1.150  0.084  S  A5E 12 
A5E H1 H1 H 0 1 N N N 1.353  25.080 -21.145 4.700  0.394  -0.106 H1 A5E 13 
A5E H2 H2 H 0 1 N N N 1.238  29.409 -20.966 1.423  -2.343 -0.151 H2 A5E 14 
A5E H3 H3 H 0 1 N N N 2.383  27.230 -20.141 3.942  -2.021 -0.251 H3 A5E 15 
A5E H4 H4 H 0 1 N N N -2.707 27.939 -23.181 -1.094 1.441  1.325  H4 A5E 16 
A5E H5 H5 H 0 1 N N N -3.936 29.454 -24.227 -2.850 2.109  -0.169 H5 A5E 17 
A5E H6 H6 H 0 1 N N N -1.248 32.253 -23.293 -2.886 -1.984 0.300  H6 A5E 18 
A5E H7 H7 H 0 1 N N N -1.518 27.941 -24.526 -0.287 1.987  -0.164 H7 A5E 19 
A5E H8 H8 H 0 1 N N N -2.798 29.381 -25.615 -2.112 1.240  -1.536 H8 A5E 20 
# 
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 
A5E O  C  DOUB N N 1  
A5E C1 C  SING N N 2  
A5E C1 C2 SING N N 3  
A5E C  N1 SING N N 4  
A5E C2 C3 SING N N 5  
A5E N1 N  SING N N 6  
A5E C3 N  DOUB N N 7  
A5E C3 C4 SING N N 8  
A5E S  C4 SING Y N 9  
A5E S  C7 SING Y N 10 
A5E C4 C5 DOUB Y N 11 
A5E C7 C6 DOUB Y N 12 
A5E C5 C6 SING Y N 13 
A5E C7 H1 SING N N 14 
A5E C5 H2 SING N N 15 
A5E C6 H3 SING N N 16 
A5E C2 H4 SING N N 17 
A5E C1 H5 SING N N 18 
A5E N1 H6 SING N N 19 
A5E C2 H7 SING N N 20 
A5E C1 H8 SING N N 21 
# 
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 
A5E InChI            InChI                1.03  "InChI=1S/C8H8N2OS/c11-8-4-3-6(9-10-8)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)" 
A5E InChIKey         InChI                1.03  SLIODHPLYGIMCY-UHFFFAOYSA-N                                                 
A5E SMILES_CANONICAL CACTVS               3.385 "O=C1CCC(=NN1)c2sccc2"                                                      
A5E SMILES           CACTVS               3.385 "O=C1CCC(=NN1)c2sccc2"                                                      
A5E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)C2=NNC(=O)CC2"                                                    
A5E SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)C2=NNC(=O)CC2"                                                    
# 
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 
A5E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A5E "Create component" 2017-08-16 EBI  
A5E "Initial release"  2017-11-01 RCSB 
# 
