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 2011-06-04 _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 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" IAV InChI InChI 1.03 "InChI=1S/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" IAV InChIKey InChI 1.03 AZEGJHGXTSUPPG-AWEZNQCLSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IAV "Create component" 2001-10-22 RCSB IAV "Modify descriptor" 2011-06-04 RCSB #