data_NHI
# 
_chem_comp.id                                    NHI 
_chem_comp.name                                  
;4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-01-24 
_chem_comp.pdbx_modified_date                    2012-08-17 
_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                        350.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NHI 
_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        4DEA 
_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 
NHI C01  C01  C 0 1 N N N -6.939 -29.582 1.184  5.966  -2.115 -0.188 C01  NHI 1  
NHI N01  N01  N 0 1 N N N -3.133 -33.108 6.996  -1.141 -0.340 0.047  N01  NHI 2  
NHI O01  O01  O 0 1 N N N -5.923 -29.611 0.176  6.978  -2.078 -0.859 O01  NHI 3  
NHI N02  N02  N 0 1 Y N N -4.333 -31.115 6.766  0.718  1.075  0.112  N02  NHI 4  
NHI O02  O02  O 0 1 N N N -8.112 -29.680 0.874  5.640  -3.241 0.476  O02  NHI 5  
NHI N03  N03  N 0 1 Y N N -3.648 -31.987 8.905  -1.406 1.965  0.326  N03  NHI 6  
NHI N04  N04  N 0 1 N N N -5.528 -29.112 6.707  2.648  2.428  0.165  N04  NHI 7  
NHI C05  C05  C 0 1 Y N N -3.071 -33.035 3.281  -4.654 0.229  -0.839 C05  NHI 8  
NHI C06  C06  C 0 1 Y N N -1.916 -33.828 3.036  -5.271 -0.824 -0.157 C06  NHI 9  
NHI C07  C07  C 0 1 Y N N -1.189 -34.372 4.152  -4.497 -1.715 0.594  C07  NHI 10 
NHI C08  C08  C 0 1 Y N N -1.616 -34.112 5.486  -3.132 -1.552 0.659  C08  NHI 11 
NHI C09  C09  C 0 1 Y N N -2.768 -33.314 5.740  -2.522 -0.502 -0.021 C09  NHI 12 
NHI C10  C10  C 0 1 Y N N -3.489 -32.787 4.611  -3.289 0.386  -0.770 C10  NHI 13 
NHI C11  C11  C 0 1 N N N -1.498 -34.064 1.741  -6.734 -0.995 -0.229 C11  NHI 14 
NHI C12  C12  C 0 1 Y N N -3.712 -32.055 7.542  -0.597 0.929  0.164  C12  NHI 15 
NHI C13  C13  C 0 1 Y N N -4.918 -30.044 7.405  1.270  2.279  0.221  C13  NHI 16 
NHI C14  C14  C 0 1 Y N N -4.895 -29.891 8.794  0.443  3.391  0.392  C14  NHI 17 
NHI C15  C15  C 0 1 Y N N -4.240 -30.905 9.500  -0.923 3.194  0.441  C15  NHI 18 
NHI C16  C16  C 0 1 Y N N -5.836 -29.211 5.438  3.467  1.307  0.078  C16  NHI 19 
NHI C17  C17  C 0 1 Y N N -7.201 -29.190 5.030  4.627  1.352  -0.691 C17  NHI 20 
NHI C18  C18  C 0 1 Y N N -7.543 -29.307 3.652  5.439  0.244  -0.780 C18  NHI 21 
NHI C19  C19  C 0 1 Y N N -6.517 -29.446 2.671  5.099  -0.927 -0.095 C19  NHI 22 
NHI C20  C20  C 0 1 Y N N -5.161 -29.461 3.072  3.933  -0.969 0.676  C20  NHI 23 
NHI C21  C21  C 0 1 Y N N -4.819 -29.343 4.438  3.128  0.144  0.764  C21  NHI 24 
NHI O25  O25  O 0 1 N N N -2.284 -34.078 0.818  -7.405 -0.221 -0.881 O25  NHI 25 
NHI O26  O26  O 0 1 N N N -0.213 -34.262 1.484  -7.326 -2.011 0.429  O26  NHI 26 
NHI HN01 HN01 H 0 0 N N N -2.942 -33.862 7.624  -0.559 -1.116 0.012  HN01 NHI 27 
NHI HO02 HO02 H 0 0 N N N -8.184 -29.768 -0.069 6.239  -3.994 0.385  HO02 NHI 28 
NHI HN04 HN04 H 0 0 N N N -5.775 -28.266 7.179  3.041  3.315  0.187  HN04 NHI 29 
NHI H05  H05  H 0 1 N N N -3.629 -32.622 2.453  -5.248 0.916  -1.424 H05  NHI 30 
NHI H07  H07  H 0 1 N N N -0.314 -34.981 3.977  -4.970 -2.529 1.122  H07  NHI 31 
NHI H08  H08  H 0 1 N N N -1.060 -34.525 6.314  -2.534 -2.240 1.239  H08  NHI 32 
NHI H10  H10  H 0 1 N N N -4.371 -32.187 4.783  -2.812 1.197  -1.300 H10  NHI 33 
NHI H14  H14  H 0 1 N N N -5.352 -29.047 9.289  0.862  4.382  0.484  H14  NHI 34 
NHI H15  H15  H 0 1 N N N -4.199 -30.830 10.577 -1.591 4.032  0.573  H15  NHI 35 
NHI H17  H17  H 0 1 N N N -7.981 -29.085 5.770  4.889  2.256  -1.219 H17  NHI 36 
NHI H18  H18  H 0 1 N N N -8.580 -29.290 3.350  6.338  0.280  -1.377 H18  NHI 37 
NHI H20  H20  H 0 1 N N N -4.383 -29.563 2.330  3.667  -1.872 1.205  H20  NHI 38 
NHI H21  H21  H 0 1 N N N -3.780 -29.352 4.731  2.228  0.112  1.360  H21  NHI 39 
NHI HO26 HO26 H 0 0 N N N -0.093 -34.394 0.551  -8.288 -2.082 0.352  HO26 NHI 40 
# 
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 
NHI O01 C01  DOUB N N 1  
NHI O02 C01  SING N N 2  
NHI C01 C19  SING N N 3  
NHI C09 N01  SING N N 4  
NHI N01 C12  SING N N 5  
NHI N01 HN01 SING N N 6  
NHI N02 C13  DOUB Y N 7  
NHI N02 C12  SING Y N 8  
NHI O02 HO02 SING N N 9  
NHI C12 N03  DOUB Y N 10 
NHI N03 C15  SING Y N 11 
NHI C16 N04  SING N N 12 
NHI N04 C13  SING N N 13 
NHI N04 HN04 SING N N 14 
NHI C06 C05  DOUB Y N 15 
NHI C05 C10  SING Y N 16 
NHI C05 H05  SING N N 17 
NHI C11 C06  SING N N 18 
NHI C06 C07  SING Y N 19 
NHI C07 C08  DOUB Y N 20 
NHI C07 H07  SING N N 21 
NHI C08 C09  SING Y N 22 
NHI C08 H08  SING N N 23 
NHI C10 C09  DOUB Y N 24 
NHI C10 H10  SING N N 25 
NHI O25 C11  DOUB N N 26 
NHI O26 C11  SING N N 27 
NHI C13 C14  SING Y N 28 
NHI C14 C15  DOUB Y N 29 
NHI C14 H14  SING N N 30 
NHI C15 H15  SING N N 31 
NHI C21 C16  DOUB Y N 32 
NHI C17 C16  SING Y N 33 
NHI C18 C17  DOUB Y N 34 
NHI C17 H17  SING N N 35 
NHI C19 C18  SING Y N 36 
NHI C18 H18  SING N N 37 
NHI C19 C20  DOUB Y N 38 
NHI C20 C21  SING Y N 39 
NHI C20 H20  SING N N 40 
NHI C21 H21  SING N N 41 
NHI O26 HO26 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 
NHI SMILES           ACDLabs              12.01 "O=C(O)c1ccc(cc1)Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3"                                                                                                 
NHI InChI            InChI                1.03  "InChI=1S/C18H14N4O4/c23-16(24)11-1-5-13(6-2-11)20-15-9-10-19-18(22-15)21-14-7-3-12(4-8-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)" 
NHI InChIKey         InChI                1.03  PZRUXYWYONKHDD-UHFFFAOYSA-N                                                                                                                    
NHI SMILES_CANONICAL CACTVS               3.370 "OC(=O)c1ccc(Nc2ccnc(Nc3ccc(cc3)C(O)=O)n2)cc1"                                                                                                 
NHI SMILES           CACTVS               3.370 "OC(=O)c1ccc(Nc2ccnc(Nc3ccc(cc3)C(O)=O)n2)cc1"                                                                                                 
NHI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O"                                                                                                 
NHI SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O"                                                                                                 
# 
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 
NHI "SYSTEMATIC NAME" ACDLabs              12.01 
;4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid
;
NHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[2-[(4-carboxyphenyl)amino]pyrimidin-4-yl]amino]benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NHI "Create component" 2012-01-24 RCSB 
# 
