data_3B4
# 
_chem_comp.id                                    3B4 
_chem_comp.name                                  "2-(cyclohexylamino)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-06 
_chem_comp.pdbx_modified_date                    2008-12-26 
_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                        219.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3B4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3B4P 
_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 
3B4 CAJ  CAJ  C 0 1 N N N 41.784 0.065  92.867 -2.198 0.504  -1.047 CAJ  3B4 1  
3B4 CAH  CAH  C 0 1 N N N 42.250 -1.375 92.786 -3.630 0.989  -0.810 CAH  3B4 2  
3B4 CAG  CAG  C 0 1 N N N 41.100 -2.278 92.279 -4.485 -0.175 -0.304 CAG  3B4 3  
3B4 CAI  CAI  C 0 1 N N N 40.500 -1.831 91.018 -3.902 -0.704 1.008  CAI  3B4 4  
3B4 CAK  CAK  C 0 1 N N N 40.217 -0.318 91.004 -2.470 -1.188 0.771  CAK  3B4 5  
3B4 CAP  CAP  C 0 1 N N N 41.420 0.553  91.572 -1.615 -0.025 0.265  CAP  3B4 6  
3B4 NAL  NAL  N 0 1 N N N 40.863 1.965  91.676 -0.244 -0.489 0.038  NAL  3B4 7  
3B4 CAN  CAN  C 0 1 Y N N 41.555 2.920  92.413 0.811  0.412  0.086  CAN  3B4 8  
3B4 CAE  CAE  C 0 1 Y N N 42.864 3.170  92.024 0.562  1.771  0.236  CAE  3B4 9  
3B4 CAC  CAC  C 0 1 Y N N 43.589 4.118  92.680 1.613  2.665  0.284  CAC  3B4 10 
3B4 CAD  CAD  C 0 1 Y N N 43.042 4.816  93.729 2.921  2.217  0.184  CAD  3B4 11 
3B4 CAF  CAF  C 0 1 Y N N 41.720 4.610  94.117 3.187  0.874  0.035  CAF  3B4 12 
3B4 CAO  CAO  C 0 1 Y N N 40.956 3.627  93.468 2.135  -0.045 -0.009 CAO  3B4 13 
3B4 CAM  CAM  C 0 1 N N N 39.521 3.371  93.869 2.413  -1.483 -0.162 CAM  3B4 14 
3B4 OAB  OAB  O 0 1 N N N 39.153 3.862  94.927 3.685  -1.930 -0.139 OAB  3B4 15 
3B4 OAA  OAA  O 0 1 N N N 38.787 2.753  93.123 1.497  -2.267 -0.308 OAA  3B4 16 
3B4 HAJ  HAJ  H 0 1 N N N 42.600 0.684  93.268 -2.203 -0.294 -1.790 HAJ  3B4 17 
3B4 HAJA HAJA H 0 0 N N N 40.904 0.116  93.525 -1.589 1.333  -1.408 HAJA 3B4 18 
3B4 HAH  HAH  H 0 1 N N N 43.099 -1.443 92.090 -3.625 1.786  -0.067 HAH  3B4 19 
3B4 HAHA HAHA H 0 0 N N N 42.558 -1.711 93.787 -4.046 1.365  -1.744 HAHA 3B4 20 
3B4 HAG  HAG  H 0 1 N N N 41.506 -3.288 92.122 -5.505 0.170  -0.135 HAG  3B4 21 
3B4 HAGA HAGA H 0 0 N N N 40.307 -2.244 93.041 -4.490 -0.972 -1.047 HAGA 3B4 22 
3B4 HAI  HAI  H 0 1 N N N 41.197 -2.063 90.199 -3.897 0.094  1.751  HAI  3B4 23 
3B4 HAIA HAIA H 0 0 N N N 39.539 -2.354 90.899 -4.511 -1.533 1.369  HAIA 3B4 24 
3B4 HAK  HAK  H 0 1 N N N 40.033 -0.012 89.963 -2.054 -1.565 1.706  HAK  3B4 25 
3B4 HAKA HAKA H 0 0 N N N 39.348 -0.141 91.655 -2.475 -1.986 0.028  HAKA 3B4 26 
3B4 HAP  HAP  H 0 1 N N N 42.316 0.512  90.936 -1.610 0.773  1.008  HAP  3B4 27 
3B4 HNAL HNAL H 0 0 N N N 40.812 2.316  90.741 -0.073 -1.426 -0.147 HNAL 3B4 28 
3B4 HAE  HAE  H 0 1 N N N 43.304 2.617  91.207 -0.454 2.128  0.314  HAE  3B4 29 
3B4 HAC  HAC  H 0 1 N N N 44.604 4.323  92.372 1.414  3.720  0.400  HAC  3B4 30 
3B4 HAD  HAD  H 0 1 N N N 43.646 5.536  94.261 3.735  2.925  0.222  HAD  3B4 31 
3B4 HAF  HAF  H 0 1 N N N 41.287 5.201  94.910 4.208  0.531  -0.043 HAF  3B4 32 
3B4 HOAB HOAB H 0 0 N N N 38.229 3.681  95.056 3.817  -2.882 -0.243 HOAB 3B4 33 
# 
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 
3B4 CAP CAJ  SING N N 1  
3B4 CAH CAJ  SING N N 2  
3B4 CAJ HAJ  SING N N 3  
3B4 CAJ HAJA SING N N 4  
3B4 CAG CAH  SING N N 5  
3B4 CAH HAH  SING N N 6  
3B4 CAH HAHA SING N N 7  
3B4 CAI CAG  SING N N 8  
3B4 CAG HAG  SING N N 9  
3B4 CAG HAGA SING N N 10 
3B4 CAK CAI  SING N N 11 
3B4 CAI HAI  SING N N 12 
3B4 CAI HAIA SING N N 13 
3B4 CAK CAP  SING N N 14 
3B4 CAK HAK  SING N N 15 
3B4 CAK HAKA SING N N 16 
3B4 CAP NAL  SING N N 17 
3B4 CAP HAP  SING N N 18 
3B4 NAL CAN  SING N N 19 
3B4 NAL HNAL SING N N 20 
3B4 CAE CAN  DOUB Y N 21 
3B4 CAN CAO  SING Y N 22 
3B4 CAE CAC  SING Y N 23 
3B4 CAE HAE  SING N N 24 
3B4 CAC CAD  DOUB Y N 25 
3B4 CAC HAC  SING N N 26 
3B4 CAD CAF  SING Y N 27 
3B4 CAD HAD  SING N N 28 
3B4 CAO CAF  DOUB N N 29 
3B4 CAF HAF  SING Y N 30 
3B4 CAO CAM  SING N N 31 
3B4 OAA CAM  DOUB N N 32 
3B4 CAM OAB  SING N N 33 
3B4 OAB HOAB SING N N 34 
# 
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 
3B4 SMILES           ACDLabs              10.04 O=C(O)c2c(NC1CCCCC1)cccc2                                                                                
3B4 InChI            InChI                1.02b InChI=1/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)/f/h15H 
3B4 InChIKey         InChI                1.02b JSXMFCCPQQJLCR-YAQRNVERCI                                                                                
3B4 SMILES_CANONICAL CACTVS               3.341 OC(=O)c1ccccc1NC2CCCCC2                                                                                  
3B4 SMILES           CACTVS               3.341 OC(=O)c1ccccc1NC2CCCCC2                                                                                  
3B4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)O)NC2CCCCC2                                                                              
3B4 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)O)NC2CCCCC2                                                                              
# 
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 
3B4 "SYSTEMATIC NAME" ACDLabs              10.04 "2-(cyclohexylamino)benzoic acid" 
3B4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(cyclohexylamino)benzoic acid" 
# 
