data_IAV
# 
_chem_comp.id                                    IAV 
_chem_comp.name                                  "N-[1H-INDOL-3-YL-ACETYL]VALINE ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-22 
_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                        274.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IAV 
_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        1K7F 
_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 
IAV O1   O1   O 0 1 N N N 48.332 25.620 11.323 -0.205 -0.419 -0.949 O1   IAV 1  
IAV C10  C10  C 0 1 N N N 49.593 26.051 11.284 -0.500 -0.786 0.169  C10  IAV 2  
IAV N2   N2   N 0 1 N N N 49.828 27.403 11.315 -1.787 -0.766 0.568  N2   IAV 3  
IAV C11  C11  C 0 1 N N S 48.547 28.021 11.701 -2.830 -0.300 -0.349 C11  IAV 4  
IAV C12  C12  C 0 1 N N N 48.451 29.093 10.650 -2.933 1.202  -0.271 C12  IAV 5  
IAV O2   O2   O 0 1 N N N 47.616 30.148 10.849 -3.829 1.853  -1.030 O2   IAV 6  
IAV O3   O3   O 0 1 N N N 49.128 28.944 9.449  -2.209 1.819  0.473  O3   IAV 7  
IAV C13  C13  C 0 1 N N N 48.559 28.777 12.998 -4.171 -0.924 0.045  C13  IAV 8  
IAV C14  C14  C 0 1 N N N 49.727 29.780 13.041 -4.586 -0.411 1.425  C14  IAV 9  
IAV C15  C15  C 0 1 N N N 48.754 27.891 14.202 -5.235 -0.537 -0.984 C15  IAV 10 
IAV C9   C9   C 0 1 N N N 50.668 24.991 11.286 0.574  -1.266 1.112  C9   IAV 11 
IAV C2   C2   C 0 1 Y N N 51.526 24.851 12.516 1.914  -1.190 0.428  C2   IAV 12 
IAV C1   C1   C 0 1 Y N N 52.850 25.175 12.512 2.537  -2.186 -0.221 C1   IAV 13 
IAV N1   N1   N 0 1 Y N N 53.282 24.891 13.777 3.735  -1.745 -0.714 N1   IAV 14 
IAV C8   C8   C 0 1 Y N N 52.258 24.503 14.530 3.917  -0.421 -0.385 C8   IAV 15 
IAV C6   C6   C 0 1 Y N N 52.223 24.183 15.881 4.934  0.496  -0.631 C6   IAV 16 
IAV C7   C7   C 0 1 Y N N 51.103 24.521 13.742 2.782  -0.013 0.339  C7   IAV 17 
IAV C3   C3   C 0 1 Y N N 49.875 24.139 14.222 2.692  1.297  0.813  C3   IAV 18 
IAV C4   C4   C 0 1 Y N N 49.834 23.774 15.580 3.703  2.181  0.560  C4   IAV 19 
IAV C5   C5   C 0 1 Y N N 50.974 23.818 16.434 4.822  1.785  -0.159 C5   IAV 20 
IAV HN2  HN2  H 0 1 N N N 50.689 27.871 11.117 -2.023 -1.059 1.462  HN2  IAV 21 
IAV H11  H11  H 0 1 N N N 47.764 27.254 11.794 -2.578 -0.595 -1.367 H11  IAV 22 
IAV HO3  HO3  H 0 1 N N N 48.903 29.660 8.867  ?      ?      ?      HO3  IAV 23 
IAV H13  H13  H 0 1 N N N 47.576 29.269 13.040 -4.072 -2.009 0.075  H13  IAV 24 
IAV H141 1H14 H 0 0 N N N 50.570 29.337 13.591 -4.685 0.674  1.395  H141 IAV 25 
IAV H142 2H14 H 0 0 N N N 49.401 30.700 13.548 -5.541 -0.855 1.706  H142 IAV 26 
IAV H143 3H14 H 0 0 N N N 50.044 30.019 12.015 -3.828 -0.686 2.159  H143 IAV 27 
IAV H151 1H15 H 0 0 N N N 47.911 28.024 14.895 -5.334 0.548  -1.014 H151 IAV 28 
IAV H152 2H15 H 0 0 N N N 49.692 28.162 14.708 -4.939 -0.903 -1.967 H152 IAV 29 
IAV H153 3H15 H 0 0 N N N 48.801 26.840 13.881 -6.190 -0.982 -0.703 H153 IAV 30 
IAV HC91 1HC9 H 0 0 N N N 51.366 25.301 10.494 0.584  -0.636 2.002  HC91 IAV 31 
IAV HC92 2HC9 H 0 0 N N N 50.160 24.026 11.144 0.370  -2.297 1.400  HC92 IAV 32 
IAV HC1  HC1  H 0 1 N N N 53.430 25.569 11.690 2.150  -3.188 -0.337 HC1  IAV 33 
IAV HN1  HN1  H 0 1 N N N 54.229 24.964 14.090 4.362  -2.286 -1.219 HN1  IAV 34 
IAV HC6  HC6  H 0 1 N N N 53.117 24.212 16.487 5.809  0.197  -1.189 HC6  IAV 35 
IAV HC3  HC3  H 0 1 N N N 48.995 24.120 13.596 1.824  1.612  1.374  HC3  IAV 36 
IAV HC4  HC4  H 0 1 N N N 48.893 23.445 15.995 3.630  3.196  0.923  HC4  IAV 37 
IAV HC5  HC5  H 0 1 N N N 50.886 23.577 17.483 5.613  2.495  -0.350 HC5  IAV 38 
# 
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 
IAV O1  C10  DOUB N N 1  
IAV C10 N2   SING N N 2  
IAV C10 C9   SING N N 3  
IAV N2  C11  SING N N 4  
IAV N2  HN2  SING N N 5  
IAV C11 C12  SING N N 6  
IAV C11 C13  SING N N 7  
IAV C11 H11  SING N N 8  
IAV C12 O2   DOUB N N 9  
IAV C12 O3   SING N N 10 
IAV O3  HO3  SING N N 11 
IAV C13 C14  SING N N 12 
IAV C13 C15  SING N N 13 
IAV C13 H13  SING N N 14 
IAV C14 H141 SING N N 15 
IAV C14 H142 SING N N 16 
IAV C14 H143 SING N N 17 
IAV C15 H151 SING N N 18 
IAV C15 H152 SING N N 19 
IAV C15 H153 SING N N 20 
IAV C9  C2   SING N N 21 
IAV C9  HC91 SING N N 22 
IAV C9  HC92 SING N N 23 
IAV C2  C1   DOUB Y N 24 
IAV C2  C7   SING Y N 25 
IAV C1  N1   SING Y N 26 
IAV C1  HC1  SING N N 27 
IAV N1  C8   SING Y N 28 
IAV N1  HN1  SING N N 29 
IAV C8  C6   DOUB Y N 30 
IAV C8  C7   SING Y N 31 
IAV C6  C5   SING Y N 32 
IAV C6  HC6  SING N N 33 
IAV C7  C3   DOUB Y N 34 
IAV C3  C4   SING Y N 35 
IAV C3  HC3  SING N N 36 
IAV C4  C5   DOUB Y N 37 
IAV C4  HC4  SING N N 38 
IAV C5  HC5  SING N N 39 
# 
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 
IAV SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)Cc2c1ccccc1nc2)C(C)C                                                                                                             
IAV InChI            InChI                1.02b InChI=1/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1/f/h17,19H 
IAV InChIKey         InChI                1.02b AZEGJHGXTSUPPG-DCOQLGRJDN                                                                                                                      
IAV SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O                                                                                                      
IAV SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O                                                                                                       
IAV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2                                                                                                     
IAV SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2                                                                                                          
# 
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 
IAV "SYSTEMATIC NAME" ACDLabs              10.04 N-(1H-indol-3-ylacetyl)-L-valine                                 
IAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[2-(1H-indol-3-yl)ethanoylamino]-3-methyl-butanoic acid" 
# 
