data_HAB
# 
_chem_comp.id                                    HAB 
_chem_comp.name                                  
;2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        242.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HAB 
_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        1SRE 
_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 
HAB C1     C1     C 0 1 Y N N 33.408 12.227 -5.389  0.606  0.001  -1.698 C1     HAB 1  
HAB C2     C2     C 0 1 Y N N 34.488 11.954 -4.617  -0.331 -0.001 -2.751 C2     HAB 2  
HAB C3     C3     C 0 1 Y N N 34.463 10.821 -3.771  0.118  0.007  -4.071 C3     HAB 3  
HAB C4     C4     C 0 1 Y N N 33.310 10.023 -3.744  1.472  0.008  -4.339 C4     HAB 4  
HAB C5     C5     C 0 1 Y N N 32.188 10.344 -4.510  2.393  0.006  -3.304 C5     HAB 5  
HAB C6     C6     C 0 1 Y N N 32.219 11.455 -5.356  1.970  0.002  -1.991 C6     HAB 6  
HAB "C1'"  "C1'"  C 0 1 Y N N 31.779 14.394 -7.840  0.619  -0.007 1.855  "C1'"  HAB 7  
HAB "C2'"  "C2'"  C 0 1 Y N N 32.631 15.489 -8.001  1.552  -0.009 2.898  "C2'"  HAB 8  
HAB "C3'"  "C3'"  C 0 1 Y N N 32.227 16.501 -8.854  1.119  -0.012 4.205  "C3'"  HAB 9  
HAB "C4'"  "C4'"  C 0 1 Y N N 31.011 16.427 -9.522  -0.241 -0.012 4.489  "C4'"  HAB 10 
HAB "C5'"  "C5'"  C 0 1 Y N N 30.151 15.340 -9.339  -1.172 -0.015 3.456  "C5'"  HAB 11 
HAB "C6'"  "C6'"  C 0 1 Y N N 30.537 14.302 -8.482  -0.749 -0.007 2.146  "C6'"  HAB 12 
HAB C      C      C 0 1 N N N 35.737 12.830 -4.645  -1.777 -0.002 -2.459 C      HAB 13 
HAB N1     N1     N 0 1 N N N 33.338 13.422 -6.298  0.181  -0.001 -0.400 N1     HAB 14 
HAB "N1'"  "N1'"  N 0 1 N N N 32.190 13.332 -6.906  1.043  -0.003 0.559  "N1'"  HAB 15 
HAB O      O      O 0 1 N N N 36.545 12.666 -3.725  -2.164 -0.010 -1.307 O      HAB 16 
HAB OXT    OXT    O 0 1 N N N 36.000 13.830 -5.611  -2.668 0.005  -3.469 OXT    HAB 17 
HAB "O4'"  "O4'"  O 0 1 N N N 30.608 17.491 -10.338 -0.663 -0.015 5.779  "O4'"  HAB 18 
HAB H3     H3     H 0 1 N N N 35.330 10.563 -3.140  -0.592 0.009  -4.884 H3     HAB 19 
HAB H4     H4     H 0 1 N N N 33.285 9.123  -3.106  1.816  0.011  -5.363 H4     HAB 20 
HAB H5     H5     H 0 1 N N N 31.279 9.721  -4.447  3.450  0.007  -3.527 H5     HAB 21 
HAB H6     H6     H 0 1 N N N 31.341 11.712 -5.972  2.695  0.001  -1.190 H6     HAB 22 
HAB "H2'"  "H2'"  H 0 1 N N N 33.595 15.552 -7.469  2.609  -0.008 2.679  "H2'"  HAB 23 
HAB "H3'"  "H3'"  H 0 1 N N N 32.881 17.376 -9.003  1.837  -0.014 5.011  "H3'"  HAB 24 
HAB "H5'"  "H5'"  H 0 1 N N N 29.181 15.301 -9.863  -2.228 -0.016 3.682  "H5'"  HAB 25 
HAB "H6'"  "H6'"  H 0 1 N N N 29.878 13.432 -8.316  -1.473 -0.005 1.344  "H6'"  HAB 26 
HAB HXT    HXT    H 0 1 N N N 36.777 14.375 -5.628  -3.616 0.004  -3.278 HXT    HAB 27 
HAB "HO4'" "'HO4" H 0 0 N N N 29.776 17.440 -10.794 -0.750 0.909  6.047  "HO4'" HAB 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 
HAB C1    C2     SING Y N 1  
HAB C1    C6     DOUB Y N 2  
HAB C1    N1     SING N N 3  
HAB C2    C3     DOUB Y N 4  
HAB C2    C      SING N N 5  
HAB C3    C4     SING Y N 6  
HAB C3    H3     SING N N 7  
HAB C4    C5     DOUB Y N 8  
HAB C4    H4     SING N N 9  
HAB C5    C6     SING Y N 10 
HAB C5    H5     SING N N 11 
HAB C6    H6     SING N N 12 
HAB "C1'" "C2'"  SING Y N 13 
HAB "C1'" "C6'"  DOUB Y N 14 
HAB "C1'" "N1'"  SING N N 15 
HAB "C2'" "C3'"  DOUB Y N 16 
HAB "C2'" "H2'"  SING N N 17 
HAB "C3'" "C4'"  SING Y N 18 
HAB "C3'" "H3'"  SING N N 19 
HAB "C4'" "C5'"  DOUB Y N 20 
HAB "C4'" "O4'"  SING N N 21 
HAB "C5'" "C6'"  SING Y N 22 
HAB "C5'" "H5'"  SING N N 23 
HAB "C6'" "H6'"  SING N N 24 
HAB C     O      DOUB N N 25 
HAB C     OXT    SING N N 26 
HAB N1    "N1'"  DOUB N E 27 
HAB OXT   HXT    SING N N 28 
HAB "O4'" "HO4'" 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 
HAB SMILES           ACDLabs              10.04 O=C(O)c2ccccc2/N=N/c1ccc(O)cc1                                                                           
HAB InChI            InChI                1.02b InChI=1/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+/f/h17H 
HAB InChIKey         InChI                1.02b DWQOTEPNRWVUDA-CNRZDNNGDD                                                                                
HAB SMILES_CANONICAL CACTVS               3.341 Oc1ccc(cc1)N=Nc2ccccc2C(O)=O                                                                             
HAB SMILES           CACTVS               3.341 Oc1ccc(cc1)N=Nc2ccccc2C(O)=O                                                                             
HAB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)O)/N=N/c2ccc(cc2)O                                                                       
HAB SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)O)N=Nc2ccc(cc2)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 
HAB "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(E)-(4-hydroxyphenyl)diazenyl]benzoic acid" 
HAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-hydroxyphenyl)diazenylbenzoic acid"       
# 
