data_EAB
# 
_chem_comp.id                                    EAB 
_chem_comp.name                                  "(3-{(E)-[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                     EAB 
_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 
EAB N   N   N 0 1 N N N 17.180 4.332 0.463  -6.431 -0.695 -1.578 N   EAB 1  
EAB CA  CA  C 0 1 N N N 17.695 4.662 -0.857 -6.112 -0.671 -0.145 CA  EAB 2  
EAB CB  CB  C 0 1 Y N N 17.015 3.867 -1.957 -4.834 0.098  0.072  CB  EAB 3  
EAB CG2 CG2 C 0 1 Y N N 17.675 2.751 -2.500 -4.879 1.463  0.294  CG2 EAB 4  
EAB CD2 CD2 C 0 1 Y N N 17.038 1.956 -3.466 -3.711 2.177  0.494  CD2 EAB 5  
EAB CE  CE  C 0 1 Y N N 15.751 2.291 -3.917 -2.492 1.532  0.473  CE  EAB 6  
EAB CD1 CD1 C 0 1 Y N N 15.115 3.446 -3.433 -2.438 0.154  0.249  CD1 EAB 7  
EAB CG1 CG1 C 0 1 Y N N 15.737 4.226 -2.434 -3.623 -0.562 0.054  CG1 EAB 8  
EAB NG  NG  N 0 1 N N N 13.879 3.780 -3.969 -1.234 -0.492 0.226  NG  EAB 9  
EAB NI  NI  N 0 1 N N N 13.399 4.745 -4.172 -0.143 0.170  0.411  NI  EAB 10 
EAB CI  CI  C 0 1 Y N N 12.167 5.066 -4.724 1.061  -0.476 0.388  CI  EAB 11 
EAB CJ2 CJ2 C 0 1 Y N N 11.107 4.139 -4.744 1.115  -1.854 0.164  CJ2 EAB 12 
EAB CK2 CK2 C 0 1 Y N N 9.897  4.484 -5.370 2.333  -2.499 0.142  CK2 EAB 13 
EAB CL  CL  C 0 1 Y N N 9.731  5.742 -5.961 3.502  -1.785 0.342  CL  EAB 14 
EAB CK1 CK1 C 0 1 Y N N 10.792 6.664 -5.948 3.457  -0.420 0.565  CK1 EAB 15 
EAB CJ1 CJ1 C 0 1 Y N N 12.008 6.325 -5.330 2.246  0.240  0.583  CJ1 EAB 16 
EAB CM  CM  C 0 1 N N N 10.616 8.023 -6.583 4.735  0.349  0.782  CM  EAB 17 
EAB C   C   C 0 1 N N N 9.607  8.877 -5.809 5.259  0.836  -0.544 C   EAB 18 
EAB O   O   O 0 1 N N N 9.783  9.146 -4.615 6.395  1.549  -0.596 O   EAB 19 
EAB OXT OXT O 0 1 N N N 8.570  9.417 -6.443 4.656  0.586  -1.561 OXT EAB 20 
EAB HN1 1HN H 0 1 N N N 16.556 5.052 0.766  -5.709 -1.239 -2.027 HN1 EAB 21 
EAB HN2 2HN H 0 1 N N N 17.940 4.256 1.108  -7.289 -1.217 -1.675 HN2 EAB 22 
EAB HA2 2HA H 0 1 N N N 18.766 4.413 -0.873 -6.923 -0.188 0.400  HA2 EAB 23 
EAB HA3 3HA H 0 1 N N N 17.523 5.733 -1.042 -5.988 -1.692 0.217  HA3 EAB 24 
EAB HG2 HG2 H 0 1 N N N 18.674 2.505 -2.173 -5.830 1.974  0.311  HG2 EAB 25 
EAB HD2 HD2 H 0 1 N N N 17.539 1.085 -3.863 -3.753 3.242  0.667  HD2 EAB 26 
EAB HE  HE  H 0 1 N N N 15.250 1.660 -4.636 -1.581 2.091  0.629  HE  EAB 27 
EAB HG1 HG1 H 0 1 N N N 15.235 5.096 -2.036 -3.590 -1.627 -0.119 HG1 EAB 28 
EAB HJ2 HJ2 H 0 1 N N N 11.223 3.170 -4.282 0.203  -2.413 0.009  HJ2 EAB 29 
EAB HK2 HK2 H 0 1 N N N 9.086  3.771 -5.395 2.376  -3.564 -0.031 HK2 EAB 30 
EAB HL  HL  H 0 1 N N N 8.791  6.003 -6.425 4.453  -2.295 0.324  HL  EAB 31 
EAB HJ1 HJ1 H 0 1 N N N 12.823 7.034 -5.321 2.212  1.305  0.757  HJ1 EAB 32 
EAB HM3 3HM H 0 1 N N N 11.587 8.540 -6.590 5.475  -0.301 1.248  HM3 EAB 33 
EAB HM2 2HM H 0 1 N N N 10.237 7.881 -7.606 4.540  1.202  1.431  HM2 EAB 34 
EAB HXT HXT H 0 1 N N N 8.083  9.969 -5.842 ?      ?      ?      HXT EAB 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 
EAB N   CA  SING N N 1  
EAB N   HN1 SING N N 2  
EAB N   HN2 SING N N 3  
EAB CA  CB  SING N N 4  
EAB CA  HA2 SING N N 5  
EAB CA  HA3 SING N N 6  
EAB CB  CG2 DOUB Y N 7  
EAB CB  CG1 SING Y N 8  
EAB CG2 CD2 SING Y N 9  
EAB CG2 HG2 SING N N 10 
EAB CD2 CE  DOUB Y N 11 
EAB CD2 HD2 SING N N 12 
EAB CE  CD1 SING Y N 13 
EAB CE  HE  SING N N 14 
EAB CD1 CG1 DOUB Y N 15 
EAB CD1 NG  SING N N 16 
EAB CG1 HG1 SING N N 17 
EAB NG  NI  DOUB N E 18 
EAB NI  CI  SING N N 19 
EAB CI  CJ2 SING Y N 20 
EAB CI  CJ1 DOUB Y N 21 
EAB CJ2 CK2 DOUB Y N 22 
EAB CJ2 HJ2 SING N N 23 
EAB CK2 CL  SING Y N 24 
EAB CK2 HK2 SING N N 25 
EAB CL  CK1 DOUB Y N 26 
EAB CL  HL  SING N N 27 
EAB CK1 CJ1 SING Y N 28 
EAB CK1 CM  SING N N 29 
EAB CJ1 HJ1 SING N N 30 
EAB CM  C   SING N N 31 
EAB CM  HM3 SING N N 32 
EAB CM  HM2 SING N N 33 
EAB C   O   DOUB N N 34 
EAB C   OXT SING N N 35 
EAB 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 
EAB SMILES           ACDLabs              10.04 O=C(O)Cc2cccc(/N=N/c1cccc(c1)CN)c2                                                                                    
EAB 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 
EAB InChIKey         InChI                1.02b RHNJRPYVLIXHAK-PKPWWOICDM                                                                                             
EAB SMILES_CANONICAL CACTVS               3.341 NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2                                                                                      
EAB SMILES           CACTVS               3.341 NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2                                                                                      
EAB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)/N=N/c2cccc(c2)CN)CC(=O)O                                                                                  
EAB 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 
EAB "SYSTEMATIC NAME" ACDLabs              10.04 "(3-{(E)-[3-(aminomethyl)phenyl]diazenyl}phenyl)acetic acid" 
EAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[3-[3-(aminomethyl)phenyl]diazenylphenyl]ethanoic acid"   
# 
