data_N1Y
# 
_chem_comp.id                                    N1Y 
_chem_comp.name                                  "2-chloro-5-{[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl}pyridine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-04-21 
_chem_comp.pdbx_modified_date                    2015-01-30 
_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                        254.673 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N1Y 
_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        3WTL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
N1Y CL  CL  CL 0  0 N N N 28.847 -23.949 -33.641 -4.835 -0.874 0.823  CL  N1Y 1  
N1Y C1  C1  C  0  1 Y N N 29.503 -24.902 -32.393 -3.348 -0.324 0.117  C1  N1Y 2  
N1Y N1  N1  N  0  1 Y N N 30.105 -24.200 -31.371 -3.142 0.969  -0.047 N1  N1Y 3  
N1Y C2  C2  C  0  1 Y N N 30.660 -24.938 -30.345 -2.027 1.431  -0.578 C2  N1Y 4  
N1Y C3  C3  C  0  1 Y N N 30.641 -26.359 -30.289 -1.026 0.569  -0.984 C3  N1Y 5  
N1Y C4  C4  C  0  1 N N N 31.274 -27.162 -29.154 0.245  1.107  -1.590 C4  N1Y 6  
N1Y N2  N2  N  0  1 N N N 30.763 -26.881 -27.811 1.226  1.350  -0.530 N2  N1Y 7  
N1Y C5  C5  C  0  1 Y N N 29.998 -27.026 -31.375 -1.206 -0.797 -0.828 C5  N1Y 8  
N1Y C6  C6  C  0  1 Y N N 29.419 -26.299 -32.444 -2.388 -1.246 -0.261 C6  N1Y 9  
N1Y C7  C7  C  0  1 N N N 29.573 -27.280 -27.191 2.153  0.433  -0.067 C7  N1Y 10 
N1Y C8  C8  C  0  1 N N N 28.611 -28.046 -27.751 2.269  -0.807 -0.537 C8  N1Y 11 
N1Y N3  N3  N  0  1 N N N 29.568 -26.752 -25.924 2.945  0.954  0.940  N3  N1Y 12 
N1Y C9  C9  C  0  1 N N N 30.740 -25.972 -25.606 2.538  2.342  1.197  C9  N1Y 13 
N1Y C10 C10 C  0  1 N N N 31.581 -26.051 -26.902 1.390  2.608  0.209  C10 N1Y 14 
N1Y N4  N4  N  1  1 N N N 27.389 -28.438 -27.076 3.293  -1.718 0.023  N4  N1Y 15 
N1Y O1  O1  O  0  1 N N N 27.154 -28.077 -25.903 4.030  -1.332 0.913  O1  N1Y 16 
N1Y O2  O2  O  -1 1 N N N 26.633 -29.137 -27.754 3.399  -2.852 -0.406 O2  N1Y 17 
N1Y H1  H1  H  0  1 N N N 31.137 -24.404 -29.536 -1.894 2.497  -0.697 H1  N1Y 18 
N1Y H2  H2  H  0  1 N N N 31.107 -28.229 -29.362 0.646  0.381  -2.297 H2  N1Y 19 
N1Y H3  H3  H  0  1 N N N 32.354 -26.953 -29.154 0.032  2.041  -2.110 H3  N1Y 20 
N1Y H4  H4  H  0  1 N N N 29.952 -28.105 -31.382 -0.441 -1.494 -1.137 H4  N1Y 21 
N1Y H5  H5  H  0  1 N N N 28.932 -26.802 -33.266 -2.560 -2.303 -0.120 H5  N1Y 22 
N1Y H6  H6  H  0  1 N N N 28.762 -28.388 -28.764 1.615  -1.149 -1.326 H6  N1Y 23 
N1Y H8  H8  H  0  1 N N N 31.285 -26.408 -24.755 2.190  2.450  2.225  H8  N1Y 24 
N1Y H9  H9  H  0  1 N N N 32.554 -26.526 -26.708 1.655  3.417  -0.473 H9  N1Y 25 
N1Y H7  H7  H  0  1 N N N 28.765 -26.164 -25.832 3.654  0.480  1.401  H7  N1Y 26 
N1Y H10 H10 H  0  1 N N N 30.470 -24.931 -25.374 3.367  3.022  1.005  H10 N1Y 27 
N1Y H11 H11 H  0  1 N N N 31.741 -25.049 -27.326 0.475  2.852  0.750  H11 N1Y 28 
# 
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 
N1Y CL  C1  SING N N 1  
N1Y C6  C1  DOUB Y N 2  
N1Y C6  C5  SING Y N 3  
N1Y C1  N1  SING Y N 4  
N1Y C5  C3  DOUB Y N 5  
N1Y N1  C2  DOUB Y N 6  
N1Y C2  C3  SING Y N 7  
N1Y C3  C4  SING N N 8  
N1Y C4  N2  SING N N 9  
N1Y N2  C7  SING N N 10 
N1Y N2  C10 SING N N 11 
N1Y O2  N4  SING N N 12 
N1Y C8  C7  DOUB N E 13 
N1Y C8  N4  SING N N 14 
N1Y C7  N3  SING N N 15 
N1Y N4  O1  DOUB N N 16 
N1Y C10 C9  SING N N 17 
N1Y N3  C9  SING N N 18 
N1Y C2  H1  SING N N 19 
N1Y C4  H2  SING N N 20 
N1Y C4  H3  SING N N 21 
N1Y C5  H4  SING N N 22 
N1Y C6  H5  SING N N 23 
N1Y C8  H6  SING N N 24 
N1Y C9  H8  SING N N 25 
N1Y C10 H9  SING N N 26 
N1Y N3  H7  SING N N 27 
N1Y C9  H10 SING N N 28 
N1Y C10 H11 SING N N 29 
# 
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 
N1Y SMILES           ACDLabs              12.01 "[O-][N+](=O)/C=C1\NCCN1Cc2cnc(Cl)cc2"                                                              
N1Y InChI            InChI                1.03  "InChI=1S/C10H11ClN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-2,5,7,12H,3-4,6H2/b10-7+" 
N1Y InChIKey         InChI                1.03  ALNDHUQPXHHNON-JXMROGBWSA-N                                                                         
N1Y SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)\C=C\1NCCN\1Cc2ccc(Cl)nc2"                                                             
N1Y SMILES           CACTVS               3.385 "[O-][N+](=O)C=C1NCCN1Cc2ccc(Cl)nc2"                                                                
N1Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1CN\2CCN/C2=C\[N+](=O)[O-])Cl"                                                             
N1Y SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1CN2CCNC2=C[N+](=O)[O-])Cl"                                                                
# 
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 
N1Y "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-5-{[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl}pyridine"    
N1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-chloranyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N1Y "Create component" 2014-04-21 PDBJ 
N1Y "Initial release"  2015-02-04 RCSB 
# 
