data_ZAB
# 
_chem_comp.id                                    ZAB 
_chem_comp.name                                  "(3-{(Z)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-01 
_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                        269.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZAB 
_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   Y 
_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 
ZAB N   N   N 0 1 N N N 12.989 -1.403 2.743 -6.431 -0.695 -1.578 N   ZAB 1  
ZAB CA  CA  C 0 1 N N N 12.924 0.030  2.566 -6.112 -0.671 -0.145 CA  ZAB 2  
ZAB CB  CB  C 0 1 Y N N 13.722 0.676  3.673 -4.834 0.098  0.072  CB  ZAB 3  
ZAB CG2 CG2 C 0 1 Y N N 13.099 1.062  4.874 -4.879 1.463  0.294  CG2 ZAB 4  
ZAB CD2 CD2 C 0 1 Y N N 13.862 1.633  5.908 -3.711 2.177  0.494  CD2 ZAB 5  
ZAB CE  CE  C 0 1 Y N N 15.241 1.841  5.735 -2.492 1.532  0.473  CE  ZAB 6  
ZAB CD1 CD1 C 0 1 Y N N 15.857 1.430  4.540 -2.438 0.154  0.249  CD1 ZAB 7  
ZAB CG1 CG1 C 0 1 Y N N 15.108 0.827  3.522 -3.623 -0.562 0.054  CG1 ZAB 8  
ZAB NG  NG  N 0 1 N N N 17.210 1.624  4.346 -1.234 -0.492 0.226  NG  ZAB 9  
ZAB NI  NI  N 0 1 N N N 17.820 2.532  4.303 -0.143 0.170  0.411  NI  ZAB 10 
ZAB CI  CI  C 0 1 Y N N 17.590 3.836  3.886 1.061  -0.476 0.388  CI  ZAB 11 
ZAB CJ2 CJ2 C 0 1 Y N N 18.506 4.811  4.304 1.115  -1.854 0.164  CJ2 ZAB 12 
ZAB CK2 CK2 C 0 1 Y N N 18.422 6.121  3.803 2.333  -2.499 0.142  CK2 ZAB 13 
ZAB CL  CL  C 0 1 Y N N 17.405 6.464  2.902 3.502  -1.785 0.342  CL  ZAB 14 
ZAB CK1 CK1 C 0 1 Y N N 16.464 5.500  2.497 3.457  -0.420 0.565  CK1 ZAB 15 
ZAB CJ1 CJ1 C 0 1 Y N N 16.560 4.180  2.985 2.246  0.240  0.583  CJ1 ZAB 16 
ZAB CM  CM  C 0 1 N N N 15.364 5.898  1.526 4.735  0.349  0.782  CM  ZAB 17 
ZAB C   C   C 0 1 N N N 14.199 6.678  2.151 5.259  0.836  -0.544 C   ZAB 18 
ZAB O   O   O 0 1 N N N 14.261 7.034  3.329 6.395  1.549  -0.596 O   ZAB 19 
ZAB OXT OXT O 0 1 N N N 13.164 7.023  1.368 4.656  0.586  -1.561 OXT ZAB 20 
ZAB HN1 1HN H 0 1 N N N 13.820 -1.639 3.247 -5.709 -1.239 -2.027 HN1 ZAB 21 
ZAB HN2 2HN H 0 1 N N N 13.004 -1.850 1.848 -7.289 -1.217 -1.675 HN2 ZAB 22 
ZAB HA2 2HA H 0 1 N N N 11.879 0.371  2.602 -6.923 -0.188 0.400  HA2 ZAB 23 
ZAB HA3 3HA H 0 1 N N N 13.346 0.307  1.589 -5.988 -1.692 0.217  HA3 ZAB 24 
ZAB HG2 HG2 H 0 1 N N N 12.036 0.920  5.002 -5.830 1.974  0.311  HG2 ZAB 25 
ZAB HD2 HD2 H 0 1 N N N 13.387 1.912  6.837 -3.753 3.242  0.667  HD2 ZAB 26 
ZAB HE  HE  H 0 1 N N N 15.823 2.313  6.513 -1.581 2.091  0.629  HE  ZAB 27 
ZAB HG1 HG1 H 0 1 N N N 15.596 0.479  2.624 -3.590 -1.627 -0.119 HG1 ZAB 28 
ZAB HJ2 HJ2 H 0 1 N N N 19.279 4.555  5.013 0.203  -2.413 0.009  HJ2 ZAB 29 
ZAB HK2 HK2 H 0 1 N N N 19.142 6.864  4.113 2.376  -3.564 -0.031 HK2 ZAB 30 
ZAB HL  HL  H 0 1 N N N 17.343 7.471  2.517 4.453  -2.295 0.324  HL  ZAB 31 
ZAB HJ1 HJ1 H 0 1 N N N 15.846 3.434  2.669 2.212  1.305  0.757  HJ1 ZAB 32 
ZAB HM2 2HM H 0 1 N N N 14.938 4.961  1.138 4.540  1.202  1.431  HM2 ZAB 33 
ZAB HM3 3HM H 0 1 N N N 15.816 6.536  0.752 5.475  -0.301 1.248  HM3 ZAB 34 
ZAB HXT HXT H 0 1 N N N 12.550 7.549  1.867 ?      ?      ?      HXT ZAB 35 
# 
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 
ZAB N   CA  SING N N 1  
ZAB N   HN1 SING N N 2  
ZAB N   HN2 SING N N 3  
ZAB CA  CB  SING N N 4  
ZAB CA  HA2 SING N N 5  
ZAB CA  HA3 SING N N 6  
ZAB CB  CG2 SING Y N 7  
ZAB CB  CG1 DOUB Y N 8  
ZAB CG2 CD2 DOUB Y N 9  
ZAB CG2 HG2 SING N N 10 
ZAB CD2 CE  SING Y N 11 
ZAB CD2 HD2 SING N N 12 
ZAB CE  CD1 DOUB Y N 13 
ZAB CE  HE  SING N N 14 
ZAB CD1 CG1 SING Y N 15 
ZAB CD1 NG  SING N N 16 
ZAB CG1 HG1 SING N N 17 
ZAB NG  NI  DOUB N N 18 
ZAB NI  CI  SING N N 19 
ZAB CI  CJ2 SING Y N 20 
ZAB CI  CJ1 DOUB Y N 21 
ZAB CJ2 CK2 DOUB Y N 22 
ZAB CJ2 HJ2 SING N N 23 
ZAB CK2 CL  SING Y N 24 
ZAB CK2 HK2 SING N N 25 
ZAB CL  CK1 DOUB Y N 26 
ZAB CL  HL  SING N N 27 
ZAB CK1 CJ1 SING Y N 28 
ZAB CK1 CM  SING N N 29 
ZAB CJ1 HJ1 SING N N 30 
ZAB CM  C   SING N N 31 
ZAB CM  HM2 SING N N 32 
ZAB CM  HM3 SING N N 33 
ZAB C   O   DOUB N N 34 
ZAB C   OXT SING N N 35 
ZAB OXT HXT 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 
ZAB SMILES           ACDLabs              10.04 O=C(O)Cc2cccc(\N=N/c1cccc(c1)CN)c2                                                                                    
ZAB InChI            InChI                1.02b InChI=1/C15H15N3O2/c16-10-12-4-2-6-14(8-12)18-17-13-5-1-3-11(7-13)9-15(19)20/h1-8H,9-10,16H2,(H,19,20)/b18-17-/f/h19H 
ZAB InChIKey         InChI                1.02b RHNJRPYVLIXHAK-VBHKRRTDDH                                                                                             
ZAB SMILES_CANONICAL CACTVS               3.341 NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2                                                                                      
ZAB SMILES           CACTVS               3.341 NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2                                                                                      
ZAB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)N=Nc2cccc(c2)CN)CC(=O)O                                                                                    
ZAB SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)N=Nc2cccc(c2)CN)CC(=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 
ZAB "SYSTEMATIC NAME" ACDLabs              10.04 "(3-{(Z)-[3-(aminomethyl)phenyl]diazenyl}phenyl)acetic acid" 
ZAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[3-[3-(aminomethyl)phenyl]diazenylphenyl]ethanoic acid"   
# 
