data_HLO
# 
_chem_comp.id                                    HLO 
_chem_comp.name                                  1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2007-01-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        331.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HLO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
HLO O3   O3   O 0 1 N N N 37.628 18.147 9.486  -4.313 1.158  4.937  O3   HLO 1  
HLO C14  C14  C 0 1 N N N 37.450 19.145 10.152 -4.183 -0.064 5.124  C14  HLO 2  
HLO N4   N4   N 0 1 N N N 38.195 19.398 11.232 -5.296 -0.898 5.188  N4   HLO 3  
HLO C11  C11  C 0 1 Y N N 36.361 20.099 9.781  -2.871 -0.674 5.264  C11  HLO 4  
HLO C10  C10  C 0 1 Y N N 36.127 21.238 10.553 -2.758 -2.048 5.455  C10  HLO 5  
HLO C9   C9   C 0 1 Y N N 35.100 22.115 10.216 -1.492 -2.603 5.585  C9   HLO 6  
HLO N3   N3   N 1 1 Y N N 34.341 21.852 9.150  -0.407 -1.820 5.527  N3   HLO 7  
HLO C13  C13  C 0 1 Y N N 34.549 20.760 8.391  -0.487 -0.495 5.345  C13  HLO 8  
HLO C12  C12  C 0 1 Y N N 35.561 19.849 8.682  -1.726 0.115  5.208  C12  HLO 9  
HLO C8   C8   C 0 1 N N N 33.277 22.769 8.772  0.911  -2.433 5.668  C8   HLO 10 
HLO O2   O2   O 0 1 N N N 32.335 22.992 9.805  1.450  -2.833 4.410  O2   HLO 11 
HLO C7   C7   C 0 1 N N N 31.045 23.197 9.228  2.689  -3.530 4.503  C7   HLO 12 
HLO N2   N2   N 1 1 Y N N 30.214 22.157 9.789  3.150  -4.018 3.188  N2   HLO 13 
HLO C2   C2   C 0 1 Y N N 30.299 20.922 9.277  3.928  -3.241 2.433  C2   HLO 14 
HLO C1   C1   C 0 1 N N N 31.182 20.574 8.130  4.315  -1.924 2.911  C1   HLO 15 
HLO N1   N1   N 0 1 N N N 30.796 20.600 6.926  5.440  -1.354 2.585  N1   HLO 16 
HLO O1   O1   O 0 1 N N N 31.685 20.232 5.938  5.520  -0.102 3.201  O1   HLO 17 
HLO C3   C3   C 0 1 Y N N 29.538 19.898 9.832  4.362  -3.700 1.197  C3   HLO 18 
HLO C4   C4   C 0 1 Y N N 28.693 20.151 10.905 3.969  -4.967 0.777  C4   HLO 19 
HLO C5   C5   C 0 1 Y N N 28.638 21.447 11.431 3.156  -5.747 1.593  C5   HLO 20 
HLO C6   C6   C 0 1 Y N N 29.426 22.447 10.845 2.753  -5.237 2.819  C6   HLO 21 
HLO C22  C22  C 0 1 N N N 27.909 19.023 11.463 4.407  -5.475 -0.514 C22  HLO 22 
HLO N5   N5   N 0 1 N N N 28.552 18.021 11.910 5.166  -4.794 -1.323 N5   HLO 23 
HLO O4   O4   O 0 1 N N N 27.930 16.888 12.461 5.410  -5.548 -2.473 O4   HLO 24 
HLO H4N1 1H4N H 0 0 N N N 38.045 20.237 11.792 -5.161 -1.894 5.328  H4N1 HLO 25 
HLO H4N2 2H4N H 0 0 N N N 38.938 18.747 11.485 -6.238 -0.533 5.098  H4N2 HLO 26 
HLO H10  H10  H 0 1 N N N 36.757 21.446 11.434 -3.637 -2.684 5.502  H10  HLO 27 
HLO H12  H12  H 0 1 N N N 35.725 18.954 8.059  -1.788 1.188  5.060  H12  HLO 28 
HLO H9   H9   H 0 1 N N N 34.886 23.027 10.799 -1.329 -3.663 5.735  H9   HLO 29 
HLO H13  H13  H 0 1 N N N 33.885 20.610 7.523  0.445  0.056  5.311  H13  HLO 30 
HLO H8C1 1H8C H 0 0 N N N 32.769 22.424 7.841  1.591  -1.763 6.205  H8C1 HLO 31 
HLO H8C2 2H8C H 0 0 N N N 33.698 23.734 8.405  0.763  -3.329 6.280  H8C2 HLO 32 
HLO H7C1 1H7C H 0 0 N N N 31.048 23.221 8.113  3.463  -2.918 4.980  H7C1 HLO 33 
HLO H7C2 2H7C H 0 0 N N N 30.642 24.226 9.377  2.537  -4.423 5.120  H7C2 HLO 34 
HLO H6   H6   H 0 1 N N N 29.426 23.483 11.223 2.121  -5.789 3.504  H6   HLO 35 
HLO H1   H1   H 0 1 N N N 32.239 20.263 8.177  3.608  -1.390 3.587  H1   HLO 36 
HLO H3   H3   H 0 1 N N N 29.605 18.878 9.418  4.996  -3.081 0.568  H3   HLO 37 
HLO HA   HA   H 0 1 N N N 31.395 20.251 5.034  6.386  0.213  2.892  HA   HLO 38 
HLO H5   H5   H 0 1 N N N 27.986 21.676 12.291 2.837  -6.739 1.287  H5   HLO 39 
HLO H22  H22  H 0 1 N N N 26.814 18.926 11.548 4.069  -6.495 -0.810 H22  HLO 40 
HLO H4   H4   H 0 1 N N N 28.410 16.140 12.795 5.970  -4.943 -2.989 H4   HLO 41 
# 
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 
HLO O3  C14  DOUB N N 1  
HLO C14 N4   SING N N 2  
HLO C14 C11  SING N N 3  
HLO N4  H4N1 SING N N 4  
HLO N4  H4N2 SING N N 5  
HLO C11 C10  SING Y N 6  
HLO C11 C12  DOUB Y N 7  
HLO C10 C9   DOUB Y N 8  
HLO C10 H10  SING N N 9  
HLO C9  N3   SING Y N 10 
HLO C9  H9   SING N N 11 
HLO N3  C13  DOUB Y N 12 
HLO N3  C8   SING N N 13 
HLO C13 C12  SING Y N 14 
HLO C13 H13  SING N N 15 
HLO C12 H12  SING N N 16 
HLO C8  O2   SING N N 17 
HLO C8  H8C1 SING N N 18 
HLO C8  H8C2 SING N N 19 
HLO O2  C7   SING N N 20 
HLO C7  N2   SING N N 21 
HLO C7  H7C1 SING N N 22 
HLO C7  H7C2 SING N N 23 
HLO N2  C2   SING Y N 24 
HLO N2  C6   DOUB Y N 25 
HLO C2  C1   SING N N 26 
HLO C2  C3   DOUB Y N 27 
HLO C1  N1   DOUB N E 28 
HLO C1  H1   SING N N 29 
HLO N1  O1   SING N N 30 
HLO O1  HA   SING N N 31 
HLO C3  C4   SING Y N 32 
HLO C3  H3   SING N N 33 
HLO C4  C5   DOUB Y N 34 
HLO C4  C22  SING N N 35 
HLO C5  C6   SING Y N 36 
HLO C5  H5   SING N N 37 
HLO C6  H6   SING N N 38 
HLO C22 N5   DOUB N E 39 
HLO C22 H22  SING N N 40 
HLO N5  O4   SING N N 41 
HLO O4  H4   SING N N 42 
# 
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 
HLO SMILES           ACDLabs              10.04 O=C(N)c1cc[n+](cc1)COC[n+]2ccc(cc2\C=N\O)\C=N\O                                                                                                                        
HLO InChI            InChI                1.02b InChI=1/C15H15N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2/fC15H17N5O4/h22-23H,16H2/q+2/b17-8+,18-9+ 
HLO InChIKey         InChI                1.02b SODKCPHRJDOHMI-OLYPQTFTDK                                                                                                                                              
HLO SMILES_CANONICAL CACTVS               3.341 NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N\O)cc1                                                                                                                        
HLO SMILES           CACTVS               3.341 NC(=O)c1cc[n+](COC[n+]2ccc(C=NO)cc2C=NO)cc1                                                                                                                            
HLO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2\C=N\O)\C=N\O                                                                                                                        
HLO SMILES           "OpenEye OEToolkits" 1.5.0 c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2C=NO)C=NO                                                                                                                            
# 
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 
HLO "SYSTEMATIC NAME" ACDLabs              10.04 1-[({2,4-bis[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]-4-carbamoylpyridinium     
HLO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[[2,4-bis[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide 
# 
