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 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 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 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" IAD InChI InChI 1.03 "InChI=1S/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" IAD InChIKey InChI 1.03 VAFNMNRKDDAKRM-NSHDSACASA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IAD "Create component" 2001-10-16 RCSB IAD "Modify descriptor" 2011-06-04 RCSB #