data_IAD
# 
_chem_comp.id                                    IAD 
_chem_comp.name                                  "N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-16 
_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                        290.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IAD 
_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        1K3U 
_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 
IAD OD2 OD2 O 0 1 N N N 45.223 28.288 9.308  5.449  1.797  0.293  OD2 IAD 1  
IAD CG  CG  C 0 1 N N N 45.857 29.094 10.167 4.262  1.252  -0.017 CG  IAD 2  
IAD OD1 OD1 O 0 1 N N N 46.151 30.331 9.870  3.366  1.950  -0.429 OD1 IAD 3  
IAD CB  CB  C 0 1 N N N 46.203 28.553 11.569 4.047  -0.230 0.150  CB  IAD 4  
IAD CA  CA  C 0 1 N N S 47.641 27.931 11.521 2.620  -0.589 -0.270 CA  IAD 5  
IAD C   C   C 0 1 N N N 48.505 28.579 10.443 2.443  -2.085 -0.221 C   IAD 6  
IAD O   O   O 0 1 N N N 49.241 29.661 10.756 3.214  -2.877 -0.982 O   IAD 7  
IAD O1  O1  O 0 1 N N N 48.562 28.039 9.297  1.607  -2.571 0.504  O1  IAD 8  
IAD N   N   N 0 1 N N N 48.321 28.178 12.798 1.668  0.046  0.644  N   IAD 9  
IAD C11 C11 C 0 1 N N N 47.819 27.716 14.025 0.412  0.310  0.232  C11 IAD 10 
IAD O11 O11 O 0 1 N N N 46.819 27.024 14.088 0.071  0.023  -0.895 O11 IAD 11 
IAD C10 C10 C 0 1 N N N 48.635 28.062 15.267 -0.568 0.963  1.173  C10 IAD 12 
IAD C3  C3  C 0 1 Y N N 50.002 27.379 15.176 -1.889 1.147  0.473  C3  IAD 13 
IAD C2  C2  C 0 1 Y N N 51.255 28.014 15.299 -2.309 2.253  -0.163 C2  IAD 14 
IAD N1  N1  N 0 1 Y N N 52.218 27.015 15.178 -3.561 2.049  -0.677 N1  IAD 15 
IAD C9  C9  C 0 1 Y N N 50.210 25.988 15.042 -2.958 0.152  0.352  C9  IAD 16 
IAD C4  C4  C 0 1 Y N N 49.327 24.911 14.969 -3.117 -1.159 0.802  C4  IAD 17 
IAD C8  C8  C 0 1 Y N N 51.591 25.788 15.016 -3.988 0.775  -0.376 C8  IAD 18 
IAD C7  C7  C 0 1 Y N N 52.103 24.493 14.891 -5.153 0.066  -0.650 C7  IAD 19 
IAD C6  C6  C 0 1 Y N N 51.235 23.421 14.796 -5.287 -1.230 -0.202 C6  IAD 20 
IAD C5  C5  C 0 1 Y N N 49.865 23.637 14.829 -4.270 -1.837 0.521  C5  IAD 21 
IAD HD2 HD2 H 0 1 N N N 45.044 28.760 8.503  5.586  2.748  0.186  HD2 IAD 22 
IAD HB1 1HB H 0 1 N N N 45.472 27.788 11.868 4.757  -0.773 -0.475 HB1 IAD 23 
IAD HB2 2HB H 0 1 N N N 46.176 29.373 12.302 4.198  -0.504 1.194  HB2 IAD 24 
IAD HA  HA  H 0 1 N N N 47.519 26.858 11.310 2.440  -0.235 -1.285 HA  IAD 25 
IAD HO1 HO1 H 0 1 N N N 49.178 28.515 8.753  ?      ?      ?      HO1 IAD 26 
IAD H   H   H 0 1 N N N 49.176 28.696 12.794 1.941  0.275  1.546  H   IAD 27 
IAD H1  1H  H 0 1 N N N 48.106 27.713 16.166 -0.706 0.331  2.050  H1  IAD 28 
IAD H2A 2H  H 0 1 N N N 48.771 29.152 15.327 -0.182 1.934  1.482  H2A IAD 29 
IAD H2  H2  H 0 1 N N N 51.433 29.068 15.456 -1.742 3.167  -0.256 H2  IAD 30 
IAD HN1 HN1 H 0 1 N N N 53.207 27.160 15.204 -4.071 2.704  -1.178 HN1 IAD 31 
IAD H4  H4  H 0 1 N N N 48.259 25.062 15.020 -2.330 -1.639 1.366  H4  IAD 32 
IAD H7  H7  H 0 1 N N N 53.171 24.331 14.869 -5.950 0.530  -1.212 H7  IAD 33 
IAD H6  H6  H 0 1 N N N 51.623 22.418 14.696 -6.193 -1.778 -0.415 H6  IAD 34 
IAD H5  H5  H 0 1 N N N 49.198 22.792 14.744 -4.391 -2.854 0.865  H5  IAD 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 
IAD OD2 CG  SING N N 1  
IAD OD2 HD2 SING N N 2  
IAD CG  OD1 DOUB N N 3  
IAD CG  CB  SING N N 4  
IAD CB  CA  SING N N 5  
IAD CB  HB1 SING N N 6  
IAD CB  HB2 SING N N 7  
IAD CA  C   SING N N 8  
IAD CA  N   SING N N 9  
IAD CA  HA  SING N N 10 
IAD C   O   DOUB N N 11 
IAD C   O1  SING N N 12 
IAD O1  HO1 SING N N 13 
IAD N   C11 SING N N 14 
IAD N   H   SING N N 15 
IAD C11 O11 DOUB N N 16 
IAD C11 C10 SING N N 17 
IAD C10 C3  SING N N 18 
IAD C10 H1  SING N N 19 
IAD C10 H2A SING N N 20 
IAD C3  C2  DOUB Y N 21 
IAD C3  C9  SING Y N 22 
IAD C2  N1  SING Y N 23 
IAD C2  H2  SING N N 24 
IAD N1  C8  SING Y N 25 
IAD N1  HN1 SING N N 26 
IAD C9  C4  DOUB Y N 27 
IAD C9  C8  SING Y N 28 
IAD C4  C5  SING Y N 29 
IAD C4  H4  SING N N 30 
IAD C8  C7  DOUB Y N 31 
IAD C7  C6  SING Y N 32 
IAD C7  H7  SING N N 33 
IAD C6  C5  DOUB Y N 34 
IAD C6  H6  SING N N 35 
IAD C5  H5  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 
IAD SMILES           ACDLabs              10.04 O=C(O)CC(C(=O)O)NC(=O)Cc2c1ccccc1nc2                                                                                                                   
IAD InChI            InChI                1.02b InChI=1/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1/f/h16,18,20H 
IAD InChIKey         InChI                1.02b VAFNMNRKDDAKRM-WFKNEFPBDP                                                                                                                              
IAD SMILES_CANONICAL CACTVS               3.341 OC(=O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O                                                                                                            
IAD SMILES           CACTVS               3.341 OC(=O)C[CH](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O                                                                                                             
IAD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CC(=O)N[C@@H](CC(=O)O)C(=O)O                                                                                                       
IAD SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CC(=O)NC(CC(=O)O)C(=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 
IAD "SYSTEMATIC NAME" ACDLabs              10.04 "N-(1H-indol-3-ylacetyl)-L-aspartic acid"                 
IAD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[2-(1H-indol-3-yl)ethanoylamino]butanedioic acid" 
# 
