data_8UA
# 
_chem_comp.id                                    8UA 
_chem_comp.name                                  "N-[(pyridin-2-yl)methyl]acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-03 
_chem_comp.pdbx_modified_date                    2017-03-10 
_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                        150.178 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8UA 
_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        5POW 
_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 
8UA N1  N1  N 0 1 N N N -7.904  11.277 0.204  -1.445 0.098  0.276  N1  8UA 1  
8UA C4  C1  C 0 1 Y N N -8.863  13.315 -0.712 0.881  -0.138 -0.377 C4  8UA 2  
8UA C5  C2  C 0 1 Y N N -7.682  14.000 -0.499 1.566  -1.219 0.145  C5  8UA 3  
8UA C6  C3  C 0 1 Y N N -7.446  15.178 -1.180 2.883  -1.056 0.544  C6  8UA 4  
8UA C7  C4  C 0 1 Y N N -8.390  15.645 -2.060 3.465  0.195  0.404  C7  8UA 5  
8UA C8  C5  C 0 1 Y N N -9.553  14.936 -2.247 2.717  1.230  -0.126 C8  8UA 6  
8UA C1  C6  C 0 1 N N N -6.663  9.338  1.082  -3.699 0.453  1.230  C1  8UA 7  
8UA C2  C7  C 0 1 N N N -7.883  10.200 0.998  -2.781 0.033  0.112  C2  8UA 8  
8UA C3  C8  C 0 1 N N N -9.135  12.025 0.024  -0.552 -0.304 -0.813 C3  8UA 9  
8UA N2  N2  N 0 1 Y N N -9.770  13.794 -1.572 1.464  1.039  -0.491 N2  8UA 10 
8UA O1  O1  O 0 1 N N N -8.879  9.923  1.662  -3.244 -0.363 -0.937 O1  8UA 11 
8UA H1  H1  H 0 1 N N N -7.070  11.567 -0.266 -1.074 0.415  1.115  H1  8UA 12 
8UA H2  H2  H 0 1 N N N -6.949  13.617 0.195  1.080  -2.180 0.240  H2  8UA 13 
8UA H3  H3  H 0 1 N N N -6.529  15.726 -1.022 3.443  -1.883 0.956  H3  8UA 14 
8UA H4  H4  H 0 1 N N N -8.220  16.564 -2.602 4.489  0.359  0.705  H4  8UA 15 
8UA H5  H5  H 0 1 N N N -10.297 15.299 -2.941 3.163  2.207  -0.239 H5  8UA 16 
8UA H6  H6  H 0 1 N N N -6.846  8.511  1.784  -3.106 0.777  2.086  H6  8UA 17 
8UA H7  H7  H 0 1 N N N -6.433  8.930  0.087  -4.330 1.276  0.894  H7  8UA 18 
8UA H8  H8  H 0 1 N N N -5.813  9.939  1.437  -4.326 -0.390 1.521  H8  8UA 19 
8UA H9  H9  H 0 1 N N N -9.568  12.254 1.009  -0.736 -1.348 -1.067 H9  8UA 20 
8UA H10 H10 H 0 1 N N N -9.846  11.419 -0.557 -0.740 0.320  -1.687 H10 8UA 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 
8UA C8 C7  DOUB Y N 1  
8UA C8 N2  SING Y N 2  
8UA C7 C6  SING Y N 3  
8UA N2 C4  DOUB Y N 4  
8UA C6 C5  DOUB Y N 5  
8UA C4 C5  SING Y N 6  
8UA C4 C3  SING N N 7  
8UA C3 N1  SING N N 8  
8UA N1 C2  SING N N 9  
8UA C2 C1  SING N N 10 
8UA C2 O1  DOUB N N 11 
8UA N1 H1  SING N N 12 
8UA C5 H2  SING N N 13 
8UA C6 H3  SING N N 14 
8UA C7 H4  SING N N 15 
8UA C8 H5  SING N N 16 
8UA C1 H6  SING N N 17 
8UA C1 H7  SING N N 18 
8UA C1 H8  SING N N 19 
8UA C3 H9  SING N N 20 
8UA C3 H10 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 
8UA SMILES           ACDLabs              12.01 "N(C(C)=O)Cc1ccccn1"                                                   
8UA InChI            InChI                1.03  "InChI=1S/C8H10N2O/c1-7(11)10-6-8-4-2-3-5-9-8/h2-5H,6H2,1H3,(H,10,11)" 
8UA InChIKey         InChI                1.03  ACOHAEBNFWGQCL-UHFFFAOYSA-N                                            
8UA SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCc1ccccn1"                                                     
8UA SMILES           CACTVS               3.385 "CC(=O)NCc1ccccn1"                                                     
8UA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCc1ccccn1"                                                     
8UA SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)NCc1ccccn1"                                                     
# 
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 
8UA "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(pyridin-2-yl)methyl]acetamide"   
8UA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(pyridin-2-ylmethyl)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 
8UA "Create component" 2017-03-03 RCSB 
8UA "Initial release"  2017-03-15 RCSB 
# 
