data_FE3
# 
_chem_comp.id                                    FE3 
_chem_comp.name                                  "4-(2-aminoethyl)-3-chlorobenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-14 
_chem_comp.pdbx_modified_date                    2009-01-30 
_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                        199.634 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FE3 
_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        2K1Q 
_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 
FE3 N    N    N  0 1 N N N 7.647  -0.935 -1.390 -4.539 1.064  0.523  N    FE3 1  
FE3 CA   CA   C  0 1 N N N 6.488  -0.159 -0.858 -3.096 0.882  0.730  CA   FE3 2  
FE3 CB   CB   C  0 1 N N N 6.925  0.280  0.539  -2.398 0.756  -0.625 CB   FE3 3  
FE3 CG   CG   C  0 1 Y N N 8.064  1.265  0.420  -0.918 0.569  -0.412 CG   FE3 4  
FE3 CD1  CD1  C  0 1 Y N N 9.401  0.796  0.322  -0.410 -0.698 -0.181 CD1  FE3 5  
FE3 CLD1 CLD1 CL 0 0 N N N 9.686  -0.687 0.338  -1.478 -2.066 -0.136 CLD1 FE3 6  
FE3 CD2  CD2  C  0 1 Y N N 7.797  2.659  0.405  -0.072 1.663  -0.455 CD2  FE3 7  
FE3 CE1  CE1  C  0 1 Y N N 10.471 1.725  0.210  0.946  -0.876 0.015  CE1  FE3 8  
FE3 CE2  CE2  C  0 1 Y N N 8.866  3.587  0.293  1.283  1.499  -0.262 CE2  FE3 9  
FE3 CZ   CZ   C  0 1 Y N N 10.208 3.124  0.195  1.803  0.225  -0.022 CZ   FE3 10 
FE3 CF   CF   C  0 1 N N N 11.259 4.033  0.092  3.254  0.043  0.186  CF   FE3 11 
FE3 OF1  OF1  O  0 1 N N N 10.985 5.225  0.078  3.704  -1.067 0.390  OF1  FE3 12 
FE3 OF2  OF2  O  0 1 N N N 12.395 3.612  0.254  4.078  1.107  0.151  OF2  FE3 13 
FE3 HN   HN   H  0 1 N N N 7.513  -1.109 -2.366 -4.923 0.312  -0.028 HN   FE3 14 
FE3 H1A  H1A  H  0 1 N N N 5.565  -0.756 -0.835 -2.695 1.742  1.267  H1A  FE3 15 
FE3 H2A  H2A  H  0 1 N N N 6.267  0.710  -1.495 -2.924 -0.023 1.313  H2A  FE3 16 
FE3 H1B  H1B  H  0 1 N N N 7.256  -0.598 1.114  -2.800 -0.104 -1.162 H1B  FE3 17 
FE3 H2B  H2B  H  0 1 N N N 6.079  0.757  1.056  -2.570 1.661  -1.208 H2B  FE3 18 
FE3 HD2  HD2  H  0 1 N N N 6.780  3.014  0.479  -0.475 2.648  -0.641 HD2  FE3 19 
FE3 HE1  HE1  H  0 1 N N N 11.488 1.368  0.136  1.342  -1.864 0.195  HE1  FE3 20 
FE3 HE2  HE2  H  0 1 N N N 8.660  4.647  0.282  1.942  2.354  -0.296 HE2  FE3 21 
FE3 HNA  HNA  H  0 1 N Y N 8.488  -0.411 -1.257 -5.023 1.150  1.404  HNA  FE3 22 
FE3 HOF2 HOF2 H  0 0 N N N 12.992 4.343  0.361  5.020  0.938  0.293  HOF2 FE3 23 
# 
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 
FE3 N   HN   SING N N 1  
FE3 N   CA   SING N N 2  
FE3 N   HNA  SING N N 3  
FE3 H2A CA   SING N N 4  
FE3 CA  H1A  SING N N 5  
FE3 CA  CB   SING N N 6  
FE3 CG  CB   SING N N 7  
FE3 CB  H2B  SING N N 8  
FE3 CB  H1B  SING Y N 9  
FE3 CD1 CG   DOUB N N 10 
FE3 CD2 CG   SING Y N 11 
FE3 CE1 CD1  SING N N 12 
FE3 CD1 CLD1 SING Y N 13 
FE3 CE2 CD2  DOUB Y N 14 
FE3 CD2 HD2  SING Y N 15 
FE3 HE1 CE1  SING Y N 16 
FE3 CZ  CE1  DOUB N N 17 
FE3 CZ  CE2  SING N N 18 
FE3 HE2 CE2  SING N N 19 
FE3 CF  CZ   SING N N 20 
FE3 OF1 CF   DOUB N N 21 
FE3 CF  OF2  SING N N 22 
FE3 OF2 HOF2 SING N N 23 
# 
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 
FE3 SMILES           ACDLabs              10.04 Clc1cc(ccc1CCN)C(=O)O                                                                 
FE3 InChI            InChI                1.02b InChI=1/C9H10ClNO2/c10-8-5-7(9(12)13)2-1-6(8)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)/f/h12H 
FE3 InChIKey         InChI                1.02b YJVHGANWEFKXDQ-XWKXFZRBCA                                                             
FE3 SMILES_CANONICAL CACTVS               3.341 NCCc1ccc(cc1Cl)C(O)=O                                                                 
FE3 SMILES           CACTVS               3.341 NCCc1ccc(cc1Cl)C(O)=O                                                                 
FE3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(=O)O)Cl)CCN                                                               
FE3 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(=O)O)Cl)CCN                                                               
# 
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 
FE3 "SYSTEMATIC NAME" ACDLabs              10.04 "4-(2-aminoethyl)-3-chlorobenzoic acid"  
FE3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-aminoethyl)-3-chloro-benzoic acid" 
# 
