data_135
# 
_chem_comp.id                                    135 
_chem_comp.name                                  N-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-05-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        255.272 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     135 
_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        ? 
_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 
135 C1   C1   C 0 1 Y N N 8.609  0.527  25.373 -0.053 0.056  3.634  C1   135 1  
135 C2   C2   C 0 1 Y N N 9.440  0.678  24.251 0.893  0.547  2.733  C2   135 2  
135 C3   C3   C 0 1 Y N N 9.888  1.915  23.839 0.621  0.548  1.383  C3   135 3  
135 C4   C4   C 0 1 Y N N 9.505  3.028  24.550 -0.595 0.061  0.917  C4   135 4  
135 C5   C5   C 0 1 Y N N 8.690  2.955  25.656 -1.540 -0.428 1.812  C5   135 5  
135 C6   C6   C 0 1 Y N N 8.241  1.703  26.061 -1.271 -0.436 3.163  C6   135 6  
135 C7   C7   C 0 1 N N N 8.168  -0.736 25.788 0.236  0.053  5.084  C7   135 7  
135 N1   N1   N 0 1 N N N 7.516  -0.847 26.916 -0.698 -0.431 5.973  N1   135 8  
135 N2   N2   N 0 1 N N N 8.410  -1.790 25.059 1.376  0.509  5.522  N2   135 9  
135 N3   N3   N 0 1 N N N 10.024 4.144  24.094 -0.868 0.064  -0.450 N3   135 10 
135 C8   C8   C 0 1 N N N 9.592  5.367  24.310 0.127  -0.131 -1.337 C8   135 11 
135 O8   O8   O 0 1 N N N 8.610  5.668  24.977 1.244  -0.408 -0.945 O8   135 12 
135 C9   C9   C 0 1 Y N N 10.399 6.342  23.650 -0.136 -0.008 -2.783 C9   135 13 
135 C10  C10  C 0 1 Y N N 9.921  7.663  23.615 -1.418 0.310  -3.238 C10  135 14 
135 C11  C11  C 0 1 Y N N 10.610 8.675  22.970 -1.659 0.424  -4.590 C11  135 15 
135 C12  C12  C 0 1 Y N N 11.834 8.429  22.375 -0.635 0.224  -5.501 C12  135 16 
135 C13  C13  C 0 1 Y N N 12.351 7.146  22.384 0.636  -0.091 -5.065 C13  135 17 
135 C14  C14  C 0 1 Y N N 11.674 6.107  23.023 0.897  -0.204 -3.708 C14  135 18 
135 O14  O14  O 0 1 N N N 12.330 4.883  22.966 2.146  -0.513 -3.278 O14  135 19 
135 H2   H2   H 0 1 N N N 9.736  -0.199 23.695 1.838  0.925  3.094  H2   135 20 
135 H3   H3   H 0 1 N N N 10.528 2.008  22.974 1.353  0.927  0.685  H3   135 21 
135 H5   H5   H 0 1 N N N 8.406  3.847  26.195 -2.484 -0.805 1.448  H5   135 22 
135 H6   H6   H 0 1 N N N 7.595  1.629  26.923 -2.004 -0.817 3.858  H6   135 23 
135 HH11 1HH1 H 0 0 N N N 7.296  -0.089 27.530 -0.508 -0.432 6.924  HH11 135 24 
135 HH12 2HH1 H 0 0 N N N 7.270  -1.803 27.074 -1.548 -0.766 5.647  HH12 135 25 
135 HH21 1HH2 H 0 0 N N N 8.916  -1.526 24.238 2.034  0.850  4.897  HH21 135 26 
135 HN3  HN3  H 0 1 N N N 10.837 4.054  23.519 -1.775 0.206  -0.764 HN3  135 27 
135 H10  H10  H 0 1 N N N 8.988  7.895  24.106 -2.220 0.467  -2.531 H10  135 28 
135 H11  H11  H 0 1 N N N 10.187 9.668  22.931 -2.650 0.670  -4.940 H11  135 29 
135 H12  H12  H 0 1 N N N 12.382 9.233  21.907 -0.833 0.314  -6.559 H12  135 30 
135 H13  H13  H 0 1 N N N 13.290 6.946  21.890 1.428  -0.246 -5.782 H13  135 31 
135 H14  H14  H 0 1 N N N 12.480 4.645  22.058 2.615  0.323  -3.155 H14  135 32 
# 
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 
135 C1  C2   DOUB Y N 1  
135 C1  C6   SING Y N 2  
135 C1  C7   SING N N 3  
135 C2  C3   SING Y N 4  
135 C2  H2   SING N N 5  
135 C3  C4   DOUB Y N 6  
135 C3  H3   SING N N 7  
135 C4  C5   SING Y N 8  
135 C4  N3   SING N N 9  
135 C5  C6   DOUB Y N 10 
135 C5  H5   SING N N 11 
135 C6  H6   SING N N 12 
135 C7  N1   SING N N 13 
135 C7  N2   DOUB N E 14 
135 N1  HH11 SING N N 15 
135 N1  HH12 SING N N 16 
135 N2  HH21 SING N N 17 
135 N3  C8   SING N N 18 
135 N3  HN3  SING N N 19 
135 C8  O8   DOUB N N 20 
135 C8  C9   SING N N 21 
135 C9  C10  DOUB Y N 22 
135 C9  C14  SING Y N 23 
135 C10 C11  SING Y N 24 
135 C10 H10  SING N N 25 
135 C11 C12  DOUB Y N 26 
135 C11 H11  SING N N 27 
135 C12 C13  SING Y N 28 
135 C12 H12  SING N N 29 
135 C13 C14  DOUB Y N 30 
135 C13 H13  SING N N 31 
135 C14 O14  SING N N 32 
135 O14 H14  SING N N 33 
# 
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 
135 SMILES           ACDLabs              10.04 O=C(c1ccccc1O)Nc2ccc(C(=[N@H])N)cc2                                                                                          
135 InChI            InChI                1.02b InChI=1/C14H13N3O2/c15-13(16)9-5-7-10(8-6-9)17-14(19)11-3-1-2-4-12(11)18/h1-8,18H,(H3,15,16)(H,17,19)/f/h15,17H,16H2/b15-13+ 
135 InChIKey         InChI                1.02b MYHDBRFFPZXDMX-JQLNAHFFDJ                                                                                                    
135 SMILES_CANONICAL CACTVS               3.341 NC(=N)c1ccc(NC(=O)c2ccccc2O)cc1                                                                                              
135 SMILES           CACTVS               3.341 NC(=N)c1ccc(NC(=O)c2ccccc2O)cc1                                                                                              
135 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\c1ccc(cc1)NC(=O)c2ccccc2O)/N                                                                                        
135 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc(cc1)NC(=O)c2ccccc2O)N                                                                                           
# 
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 
135 "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-carbamimidoylphenyl)-2-hydroxybenzamide  
135 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(4-carbamimidoylphenyl)-2-hydroxy-benzamide 
# 
