data_MHB
# 
_chem_comp.id                                    MHB 
_chem_comp.name                                  
;2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 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                        256.257 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MHB 
_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        1SRG 
_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 
MHB C1     C1     C 0 1 Y N N 33.351 12.183 -5.443  0.618  -0.000 -1.957 C1     MHB 1  
MHB C2     C2     C 0 1 Y N N 34.589 12.105 -4.828  -0.246 -0.005 -3.071 C2     MHB 2  
MHB C3     C3     C 0 1 Y N N 34.866 11.085 -3.901  0.290  -0.002 -4.358 C3     MHB 3  
MHB C4     C4     C 0 1 Y N N 33.879 10.144 -3.630  1.659  -0.007 -4.534 C4     MHB 4  
MHB C5     C5     C 0 1 Y N N 32.630 10.187 -4.264  2.509  -0.008 -3.440 C5     MHB 5  
MHB C6     C6     C 0 1 Y N N 32.358 11.207 -5.181  1.999  -0.004 -2.158 C6     MHB 6  
MHB "C1'"  "C1'"  C 0 1 Y N N 31.740 14.165 -8.099  0.393  0.006  1.589  "C1'"  MHB 7  
MHB "C2'"  "C2'"  C 0 1 Y N N 32.478 15.351 -8.145  1.254  0.006  2.692  "C2'"  MHB 8  
MHB "C3'"  "C3'"  C 0 1 Y N N 32.055 16.422 -8.924  0.734  0.010  3.967  "C3'"  MHB 9  
MHB "C4'"  "C4'"  C 0 1 Y N N 30.862 16.298 -9.643  -0.642 0.009  4.159  "C4'"  MHB 10 
MHB "C5'"  "C5'"  C 0 1 Y N N 30.022 15.204 -9.659  -1.501 0.016  3.066  "C5'"  MHB 11 
MHB "C6'"  "C6'"  C 0 1 Y N N 30.550 14.010 -8.775  -0.991 0.011  1.787  "C6'"  MHB 12 
MHB C      C      C 0 1 N N N 35.659 13.182 -5.041  -1.708 -0.000 -2.876 C      MHB 13 
MHB CM3    CM3    C 0 1 N N N 32.848 17.728 -8.948  1.660  0.009  5.157  CM3    MHB 14 
MHB N1     N1     N 0 1 N N N 33.045 13.266 -6.389  0.108  0.003  -0.691 N1     MHB 15 
MHB "N1'"  "N1'"  N 0 1 N N N 32.154 13.014 -7.274  0.903  0.002  0.324  "N1'"  MHB 16 
MHB O      O      O 0 1 N N N 35.496 14.161 -5.747  -2.171 -0.002 -1.753 O      MHB 17 
MHB OXT    OXT    O 0 1 N N N 36.822 13.041 -4.215  -2.530 0.007  -3.944 OXT    MHB 18 
MHB "O4'"  "O4'"  O 0 1 N N N 30.418 17.468 -10.476 -1.149 0.013  5.418  "O4'"  MHB 19 
MHB H3     H3     H 0 1 N N N 35.843 11.023 -3.393  -0.364 -0.001 -5.216 H3     MHB 20 
MHB H4     H4     H 0 1 N N N 34.091 9.347  -2.897  2.071  -0.010 -5.533 H4     MHB 21 
MHB H5     H5     H 0 1 N N N 31.865 9.422  -4.042  3.578  -0.012 -3.592 H5     MHB 22 
MHB H6     H6     H 0 1 N N N 31.379 11.241 -5.687  2.669  -0.005 -1.311 H6     MHB 23 
MHB "H2'"  "H2'"  H 0 1 N N N 33.407 15.443 -7.558  2.324  0.002  2.544  "H2'"  MHB 24 
MHB "H5'"  "H5'"  H 0 1 N N N 29.102 15.271 -10.264 -2.570 0.020  3.221  "H5'"  MHB 25 
MHB "H6'"  "H6'"  H 0 1 N N N 30.068 13.029 -8.623  -1.659 0.012  0.939  "H6'"  MHB 26 
MHB HM31   1HM3   H 0 0 N N N 32.508 18.587 -9.572  1.886  1.037  5.441  HM31   MHB 27 
MHB HM32   2HM3   H 0 0 N N N 32.963 18.084 -7.898  1.179  -0.500 5.991  HM32   MHB 28 
MHB HM33   3HM3   H 0 0 N N N 33.902 17.490 -9.224  2.583  -0.507 4.898  HM33   MHB 29 
MHB HXT    HXT    H 0 1 N N N 37.485 13.708 -4.347  -3.488 0.011  -3.816 HXT    MHB 30 
MHB "HO4'" "'HO4" H 0 0 N N N 29.607 17.383 -10.964 -1.260 -0.911 5.678  "HO4'" MHB 31 
# 
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 
MHB C1    C2     SING Y N 1  
MHB C1    C6     DOUB Y N 2  
MHB C1    N1     SING N N 3  
MHB C2    C3     DOUB Y N 4  
MHB C2    C      SING N N 5  
MHB C3    C4     SING Y N 6  
MHB C3    H3     SING N N 7  
MHB C4    C5     DOUB Y N 8  
MHB C4    H4     SING N N 9  
MHB C5    C6     SING Y N 10 
MHB C5    H5     SING N N 11 
MHB C6    H6     SING N N 12 
MHB "C1'" "C2'"  SING Y N 13 
MHB "C1'" "C6'"  DOUB Y N 14 
MHB "C1'" "N1'"  SING N N 15 
MHB "C2'" "C3'"  DOUB Y N 16 
MHB "C2'" "H2'"  SING N N 17 
MHB "C3'" "C4'"  SING Y N 18 
MHB "C3'" CM3    SING N N 19 
MHB "C4'" "C5'"  DOUB Y N 20 
MHB "C4'" "O4'"  SING N N 21 
MHB "C5'" "C6'"  SING Y N 22 
MHB "C5'" "H5'"  SING N N 23 
MHB "C6'" "H6'"  SING N N 24 
MHB C     O      DOUB N N 25 
MHB C     OXT    SING N N 26 
MHB CM3   HM31   SING N N 27 
MHB CM3   HM32   SING N N 28 
MHB CM3   HM33   SING N N 29 
MHB N1    "N1'"  DOUB N E 30 
MHB OXT   HXT    SING N N 31 
MHB "O4'" "HO4'" SING N N 32 
# 
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 
MHB SMILES           ACDLabs              10.04 O=C(O)c2ccccc2/N=N/c1ccc(O)c(c1)C                                                                              
MHB InChI            InChI                1.02b InChI=1/C14H12N2O3/c1-9-8-10(6-7-13(9)17)15-16-12-5-3-2-4-11(12)14(18)19/h2-8,17H,1H3,(H,18,19)/b16-15+/f/h18H 
MHB InChIKey         InChI                1.02b SBSCJWJICRGLIV-DXGFHOJQDH                                                                                      
MHB SMILES_CANONICAL CACTVS               3.341 Cc1cc(ccc1O)N=Nc2ccccc2C(O)=O                                                                                  
MHB SMILES           CACTVS               3.341 Cc1cc(ccc1O)N=Nc2ccccc2C(O)=O                                                                                  
MHB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(ccc1O)/N=N/c2ccccc2C(=O)O                                                                                
MHB SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(ccc1O)N=Nc2ccccc2C(=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 
MHB "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(E)-(4-hydroxy-3-methylphenyl)diazenyl]benzoic acid" 
MHB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-hydroxy-3-methyl-phenyl)diazenylbenzoic acid"      
# 
