data_OBI
# 
_chem_comp.id                                    OBI 
_chem_comp.name                                  "1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2006-05-15 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        288.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OBI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2GYW 
_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 
OBI O3  O3  O 0 1 N N N 26.191 20.272 11.219 7.640  -2.302 0.473  O3  OBI 1  
OBI N4  N4  N 0 1 N N N 27.381 20.999 11.255 6.469  -1.512 0.573  N4  OBI 2  
OBI C14 C14 C 0 1 N N N 28.081 21.144 10.220 5.839  -1.151 -0.497 C14 OBI 3  
OBI C11 C11 C 0 1 Y N N 29.358 21.905 10.215 4.618  -0.326 -0.393 C11 OBI 4  
OBI C10 C10 C 0 1 Y N N 29.815 22.561 11.353 3.921  0.076  -1.538 C10 OBI 5  
OBI C9  C9  C 0 1 Y N N 31.011 23.270 11.292 2.785  0.845  -1.395 C9  OBI 6  
OBI C12 C12 C 0 1 Y N N 30.120 21.964 9.053  4.121  0.070  0.855  C12 OBI 7  
OBI C13 C13 C 0 1 Y N N 31.321 22.675 9.052  2.980  0.844  0.905  C13 OBI 8  
OBI N3  N3  N 1 1 Y N N 31.722 23.316 10.157 2.355  1.201  -0.200 N3  OBI 9  
OBI C8  C8  C 0 1 N N N 32.975 24.052 10.127 1.143  2.019  -0.096 C8  OBI 10 
OBI O2  O2  O 0 1 N N N 33.863 23.143 9.502  0.000  1.166  0.000  O2  OBI 11 
OBI C7  C7  C 0 1 N N N 34.854 23.799 8.742  -1.143 2.018  0.098  C7  OBI 12 
OBI N2  N2  N 1 1 Y N N 36.081 23.685 9.510  -2.354 1.200  0.201  N2  OBI 13 
OBI C4  C4  C 0 1 Y N N 36.222 22.681 10.388 -2.784 0.843  1.395  C4  OBI 14 
OBI C3  C3  C 0 1 Y N N 37.391 22.555 11.126 -3.921 0.074  1.538  C3  OBI 15 
OBI C5  C5  C 0 1 Y N N 37.028 24.601 9.296  -2.983 0.849  -0.904 C5  OBI 16 
OBI C6  C6  C 0 1 Y N N 38.220 24.529 10.004 -4.124 0.075  -0.854 C6  OBI 17 
OBI C2  C2  C 0 1 Y N N 38.401 23.490 10.916 -4.617 -0.327 0.392  C2  OBI 18 
OBI C1  C1  C 0 1 N N N 39.666 23.447 11.657 -5.839 -1.152 0.496  C1  OBI 19 
OBI N1  N1  N 0 1 N N N 39.779 22.734 12.672 -6.468 -1.512 -0.574 N1  OBI 20 
OBI O1  O1  O 0 1 N N N 40.984 22.772 13.369 -7.639 -2.303 -0.475 O1  OBI 21 
OBI HO3 HO3 H 0 1 N N N 25.893 20.107 12.106 7.949  -2.458 1.376  HO3 OBI 22 
OBI H14 H14 H 0 1 N N N 27.740 20.697 9.297  6.207  -1.452 -1.467 H14 OBI 23 
OBI H10 H10 H 0 1 N N N 29.249 22.521 12.272 4.268  -0.212 -2.520 H10 OBI 24 
OBI H9  H9  H 0 1 N N N 31.370 23.789 12.169 2.241  1.161  -2.273 H9  OBI 25 
OBI H12 H12 H 0 1 N N N 29.784 21.463 8.157  4.629  -0.219 1.763  H12 OBI 26 
OBI H13 H13 H 0 1 N N N 31.928 22.708 8.159  2.592  1.158  1.863  H13 OBI 27 
OBI H81 1H8 H 0 1 N N N 33.313 24.368 11.125 1.204  2.647  0.792  H81 OBI 28 
OBI H82 2H8 H 0 1 N N N 32.883 24.988 9.557  1.053  2.648  -0.982 H82 OBI 29 
OBI H71 1H7 H 0 1 N N N 34.590 24.851 8.557  -1.053 2.647  0.984  H71 OBI 30 
OBI H72 2H7 H 0 1 N N N 34.966 23.324 7.756  -1.204 2.648  -0.790 H72 OBI 31 
OBI H4  H4  H 0 1 N N N 35.422 21.967 10.521 -2.240 1.157  2.273  H4  OBI 32 
OBI H3  H3  H 0 1 N N N 37.513 21.756 11.842 -4.267 -0.215 2.520  H3  OBI 33 
OBI H5  H5  H 0 1 N N N 36.868 25.392 8.578  -2.595 1.164  -1.861 H5  OBI 34 
OBI H6  H6  H 0 1 N N N 38.995 25.266 9.851  -4.632 -0.213 -1.763 H6  OBI 35 
OBI H1  H1  H 0 1 N N N 40.505 24.038 11.320 -6.206 -1.454 1.466  H1  OBI 36 
OBI HO1 HO1 H 0 1 N N N 41.707 22.781 12.753 -7.948 -2.458 -1.378 HO1 OBI 37 
# 
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 
OBI O3  N4  SING N N 1  
OBI O3  HO3 SING N N 2  
OBI N4  C14 DOUB N E 3  
OBI C14 C11 SING N N 4  
OBI C14 H14 SING N N 5  
OBI C11 C10 DOUB Y N 6  
OBI C11 C12 SING Y N 7  
OBI C10 C9  SING Y N 8  
OBI C10 H10 SING N N 9  
OBI C9  N3  DOUB Y N 10 
OBI C9  H9  SING N N 11 
OBI C12 C13 DOUB Y N 12 
OBI C12 H12 SING N N 13 
OBI C13 N3  SING Y N 14 
OBI C13 H13 SING N N 15 
OBI N3  C8  SING N N 16 
OBI C8  O2  SING N N 17 
OBI C8  H81 SING N N 18 
OBI C8  H82 SING N N 19 
OBI O2  C7  SING N N 20 
OBI C7  N2  SING N N 21 
OBI C7  H71 SING N N 22 
OBI C7  H72 SING N N 23 
OBI N2  C4  SING Y N 24 
OBI N2  C5  DOUB Y N 25 
OBI C4  C3  DOUB Y N 26 
OBI C4  H4  SING N N 27 
OBI C3  C2  SING Y N 28 
OBI C3  H3  SING N N 29 
OBI C5  C6  SING Y N 30 
OBI C5  H5  SING N N 31 
OBI C6  C2  DOUB Y N 32 
OBI C6  H6  SING N N 33 
OBI C2  C1  SING N N 34 
OBI C1  N1  DOUB N E 35 
OBI C1  H1  SING N N 36 
OBI N1  O1  SING N N 37 
OBI O1  HO1 SING N N 38 
# 
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 
OBI SMILES           ACDLabs              10.04 "O\N=C\c1cc[n+](cc1)COC[n+]2ccc(\C=N\O)cc2"                                                           
OBI SMILES_CANONICAL CACTVS               3.341 "O\N=C\c1cc[n+](COC[n+]2ccc(cc2)\C=N\O)cc1"                                                           
OBI SMILES           CACTVS               3.341 "ON=Cc1cc[n+](COC[n+]2ccc(cc2)C=NO)cc1"                                                               
OBI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c[n+](ccc1\C=N\O)COC[n+]2ccc(cc2)\C=N\O"                                                           
OBI SMILES           "OpenEye OEToolkits" 1.5.0 "c1c[n+](ccc1C=NO)COC[n+]2ccc(cc2)C=NO"                                                               
OBI InChI            InChI                1.03  "InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2" 
OBI InChIKey         InChI                1.03  HIGRLDNHDGYWQJ-UHFFFAOYSA-P                                                                           
# 
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 
OBI "SYSTEMATIC NAME" ACDLabs              10.04 "1,1'-(oxydimethanediyl)bis{4-[(E)-(hydroxyimino)methyl]pyridinium}"                                                   
OBI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OBI "Create component"  2006-05-15 RCSB 
OBI "Modify descriptor" 2011-06-04 RCSB 
# 
