data_NAB
# 
_chem_comp.id                                    NAB 
_chem_comp.name                                  
;2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 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                        292.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NAB 
_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        1SRJ 
_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 
NAB C1     C1     C 0 1 Y N N 18.567 4.937 12.485 -0.574 0.005  2.364  C1     NAB 1  
NAB C2     C2     C 0 1 Y N N 17.397 5.381 11.873 0.125  -0.003 3.588  C2     NAB 2  
NAB C3     C3     C 0 1 Y N N 17.249 5.350 10.486 -0.586 -0.006 4.788  C3     NAB 3  
NAB C4     C4     C 0 1 Y N N 18.290 4.832 9.706  -1.965 -0.006 4.771  C4     NAB 4  
NAB C5     C5     C 0 1 Y N N 19.454 4.373 10.307 -2.654 -0.004 3.568  C5     NAB 5  
NAB C6     C6     C 0 1 Y N N 19.606 4.406 11.697 -1.971 -0.001 2.371  C6     NAB 6  
NAB "C1'"  "C1'"  C 0 1 Y N N 19.987 4.731 15.904 0.139  0.009  -1.109 "C1'"  NAB 7  
NAB "C2'"  "C2'"  C 0 1 Y N N 19.078 5.471 16.671 1.533  0.016  -1.124 "C2'"  NAB 8  
NAB "C3'"  "C3'"  C 0 1 Y N N 19.297 5.641 18.045 2.225  0.019  -2.321 "C3'"  NAB 9  
NAB "C4'"  "C4'"  C 0 1 Y N N 20.416 5.066 18.652 1.570  0.015  -3.536 "C4'"  NAB 10 
NAB C4A    C4A    C 0 1 Y N N 21.328 4.326 17.881 0.160  0.007  -3.589 C4A    NAB 11 
NAB "C5'"  "C5'"  C 0 1 Y N N 22.451 3.752 18.486 -0.522 0.004  -4.815 "C5'"  NAB 12 
NAB "C6'"  "C6'"  C 0 1 Y N N 23.358 3.017 17.730 -1.885 -0.002 -4.827 "C6'"  NAB 13 
NAB "C7'"  "C7'"  C 0 1 Y N N 23.150 2.870 16.361 -2.611 -0.005 -3.640 "C7'"  NAB 14 
NAB "C8'"  "C8'"  C 0 1 Y N N 22.028 3.420 15.755 -1.978 -0.002 -2.432 "C8'"  NAB 15 
NAB C8A    C8A    C 0 1 Y N N 21.118 4.159 16.509 -0.580 -0.000 -2.384 C8A    NAB 16 
NAB C      C      C 0 1 N N N 16.245 5.973 12.700 1.600  -0.002 3.600  C      NAB 17 
NAB N1     N1     N 0 1 N N N 18.679 4.994 13.965 0.106  0.009  1.183  N1     NAB 18 
NAB "N1'"  "N1'"  N 0 1 N N N 19.736 4.561 14.483 -0.539 0.005  0.066  "N1'"  NAB 19 
NAB O      O      O 0 1 N N N 16.349 6.154 13.907 2.216  0.000  2.553  O      NAB 20 
NAB OXT    OXT    O 0 1 N N N 15.152 6.357 11.915 2.264  -0.006 4.772  OXT    NAB 21 
NAB "O4'"  "O4'"  O 0 1 N N N 20.650 5.257 20.032 2.287  0.017  -4.687 "O4'"  NAB 22 
NAB H3     H3     H 0 1 N N N 16.326 5.728 10.014 -0.057 -0.009 5.729  H3     NAB 23 
NAB H4     H4     H 0 1 N N N 18.192 4.785 8.608  -2.513 -0.009 5.702  H4     NAB 24 
NAB H5     H5     H 0 1 N N N 20.266 3.978 9.673  -3.734 -0.004 3.569  H5     NAB 25 
NAB H6     H6     H 0 1 N N N 20.528 4.020 12.163 -2.515 0.000  1.438  H6     NAB 26 
NAB "H2'"  "H2'"  H 0 1 N N N 18.190 5.919 16.193 2.077  0.019  -0.191 "H2'"  NAB 27 
NAB "H3'"  "H3'"  H 0 1 N N N 18.586 6.229 18.650 3.305  0.024  -2.305 "H3'"  NAB 28 
NAB "H5'"  "H5'"  H 0 1 N N N 22.622 3.880 19.568 0.028  0.007  -5.744 "H5'"  NAB 29 
NAB "H6'"  "H6'"  H 0 1 N N N 24.235 2.554 18.212 -2.408 -0.004 -5.772 "H6'"  NAB 30 
NAB "H7'"  "H7'"  H 0 1 N N N 23.880 2.312 15.751 -3.691 -0.010 -3.676 "H7'"  NAB 31 
NAB "H8'"  "H8'"  H 0 1 N N N 21.859 3.270 14.675 -2.553 -0.004 -1.518 "H8'"  NAB 32 
NAB HXT    HXT    H 0 1 N N N 14.439 6.723 12.426 3.231  -0.005 4.780  HXT    NAB 33 
NAB "HO4'" "'HO4" H 0 0 N N N 21.411 4.865 20.444 2.439  -0.907 -4.924 "HO4'" NAB 34 
# 
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 
NAB C1    C2     SING Y N 1  
NAB C1    C6     DOUB Y N 2  
NAB C1    N1     SING N N 3  
NAB C2    C3     DOUB Y N 4  
NAB C2    C      SING N N 5  
NAB C3    C4     SING Y N 6  
NAB C3    H3     SING N N 7  
NAB C4    C5     DOUB Y N 8  
NAB C4    H4     SING N N 9  
NAB C5    C6     SING Y N 10 
NAB C5    H5     SING N N 11 
NAB C6    H6     SING N N 12 
NAB "C1'" "C2'"  SING Y N 13 
NAB "C1'" C8A    DOUB Y N 14 
NAB "C1'" "N1'"  SING N N 15 
NAB "C2'" "C3'"  DOUB Y N 16 
NAB "C2'" "H2'"  SING N N 17 
NAB "C3'" "C4'"  SING Y N 18 
NAB "C3'" "H3'"  SING N N 19 
NAB "C4'" C4A    DOUB Y N 20 
NAB "C4'" "O4'"  SING N N 21 
NAB C4A   "C5'"  SING Y N 22 
NAB C4A   C8A    SING Y N 23 
NAB "C5'" "C6'"  DOUB Y N 24 
NAB "C5'" "H5'"  SING N N 25 
NAB "C6'" "C7'"  SING Y N 26 
NAB "C6'" "H6'"  SING N N 27 
NAB "C7'" "C8'"  DOUB Y N 28 
NAB "C7'" "H7'"  SING N N 29 
NAB "C8'" C8A    SING Y N 30 
NAB "C8'" "H8'"  SING N N 31 
NAB C     O      DOUB N N 32 
NAB C     OXT    SING N N 33 
NAB N1    "N1'"  DOUB N E 34 
NAB OXT   HXT    SING N N 35 
NAB "O4'" "HO4'" SING N N 36 
# 
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 
NAB SMILES           ACDLabs              10.04 O=C(O)c3ccccc3/N=N/c2c1ccccc1c(O)cc2                                                                                     
NAB InChI            InChI                1.02b InChI=1/C17H12N2O3/c20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)/b19-18+/f/h21H 
NAB InChIKey         InChI                1.02b SXAUIPSOPPASFY-CRHFGAMDDB                                                                                                
NAB SMILES_CANONICAL CACTVS               3.341 OC(=O)c1ccccc1N=Nc2ccc(O)c3ccccc23                                                                                       
NAB SMILES           CACTVS               3.341 OC(=O)c1ccccc1N=Nc2ccc(O)c3ccccc23                                                                                       
NAB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(ccc2O)/N=N/c3ccccc3C(=O)O                                                                                   
NAB SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(ccc2O)N=Nc3ccccc3C(=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 
NAB "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzoic acid" 
NAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-hydroxynaphthalen-1-yl)diazenylbenzoic acid"       
# 
