data_A1ILQ # _chem_comp.id A1ILQ _chem_comp.name "(2~{R})-2-azanyl-3-[[3-(phenylmethyl)-2~{H}-thiophen-5-yl]carbonylamino]propanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2024-08-19 _chem_comp.pdbx_modified_date 2024-11-22 _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 306.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1ILQ _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 9GIC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1ILQ C1 C1 C 0 1 N N N N N N 22.393 38.705 38.985 5.956 -0.602 0.210 C1 A1ILQ 1 A1ILQ C3 C2 C 0 1 N N R N N N 21.069 38.955 39.644 4.692 0.188 0.431 C3 A1ILQ 2 A1ILQ C5 C3 C 0 1 N N N N N N 20.794 37.925 40.735 3.572 -0.389 -0.438 C5 A1ILQ 3 A1ILQ C12 C4 C 0 1 N N N N N N 23.528 38.627 46.143 -1.978 2.059 0.326 C12 A1ILQ 4 A1ILQ C14 C5 C 0 1 N N N N N N 25.467 36.951 46.521 -3.705 0.842 -1.326 C14 A1ILQ 5 A1ILQ C15 C6 C 0 1 Y N N N N N 26.574 37.916 46.885 -4.492 -0.092 -0.444 C15 A1ILQ 6 A1ILQ C16 C7 C 0 1 Y N N N N N 27.294 37.706 48.056 -5.256 0.414 0.592 C16 A1ILQ 7 A1ILQ C17 C8 C 0 1 Y N N N N N 28.317 38.576 48.420 -5.978 -0.443 1.401 C17 A1ILQ 8 A1ILQ O1 O1 O 0 1 N N N N N N 22.692 37.531 38.678 6.285 -1.449 1.006 O1 A1ILQ 9 A1ILQ O2 O2 O 0 1 N N N N N N 23.141 39.681 38.750 6.714 -0.367 -0.873 O2 A1ILQ 10 A1ILQ N4 N1 N 0 1 N N N N N N 20.960 40.341 40.176 4.304 0.108 1.845 N4 A1ILQ 11 A1ILQ N6 N2 N 0 1 N N N N N N 21.400 38.251 42.014 2.315 0.300 -0.136 N6 A1ILQ 12 A1ILQ C7 C9 C 0 1 N N N N N N 22.477 37.593 42.440 1.185 -0.044 -0.785 C7 A1ILQ 13 A1ILQ O8 O3 O 0 1 N N N N N N 23.035 36.758 41.744 1.209 -0.929 -1.623 O8 A1ILQ 14 A1ILQ C9 C10 C 0 1 N N N N N N 23.047 37.797 43.799 -0.029 0.622 -0.494 C9 A1ILQ 15 A1ILQ C10 C11 C 0 1 N N N N N N 24.088 37.128 44.423 -1.240 0.350 -1.097 C10 A1ILQ 16 A1ILQ C11 C12 C 0 1 N N N N N N 24.357 37.587 45.713 -2.329 1.043 -0.744 C11 A1ILQ 17 A1ILQ S13 S1 S 0 1 N N N N N N 22.403 39.007 44.866 -0.187 1.767 0.555 S13 A1ILQ 18 A1ILQ C18 C13 C 0 1 Y N N N N N 28.625 39.664 47.610 -5.936 -1.806 1.175 C18 A1ILQ 19 A1ILQ C19 C14 C 0 1 Y N N N N N 27.906 39.873 46.439 -5.173 -2.312 0.140 C19 A1ILQ 20 A1ILQ C20 C15 C 0 1 Y N N N N N 26.884 39.001 46.077 -4.455 -1.454 -0.673 C20 A1ILQ 21 A1ILQ H3 H1 H 0 1 N N N N N N 20.290 38.831 38.877 4.862 1.230 0.159 H3 A1ILQ 22 A1ILQ H5 H2 H 0 1 N N N N N N 19.706 37.851 40.876 3.820 -0.250 -1.490 H5 A1ILQ 23 A1ILQ H51 H3 H 0 1 N N N N N N 21.188 36.953 40.402 3.462 -1.454 -0.229 H51 A1ILQ 24 A1ILQ H1 H4 H 0 1 N N N N N N 24.136 39.513 46.377 -2.165 3.074 -0.025 H1 A1ILQ 25 A1ILQ H12 H5 H 0 1 N N N N N N 22.976 38.314 47.042 -2.526 1.860 1.247 H12 A1ILQ 26 A1ILQ H14 H6 H 0 1 N N N N N N 25.036 36.549 47.450 -3.619 0.413 -2.324 H14 A1ILQ 27 A1ILQ H141 H7 H 0 0 N N N N N N 25.900 36.129 45.932 -4.217 1.803 -1.387 H141 A1ILQ 28 A1ILQ H16 H8 H 0 1 N N N N N N 27.058 36.862 48.687 -5.288 1.479 0.768 H16 A1ILQ 29 A1ILQ H17 H9 H 0 1 N N N N N N 28.872 38.407 49.331 -6.574 -0.047 2.210 H17 A1ILQ 30 A1ILQ H2 H10 H 0 1 N N N N N N 23.932 39.378 38.320 7.516 -0.899 -0.971 H2 A1ILQ 31 A1ILQ HN4 H11 H 0 1 N N N N N N 20.065 40.464 40.605 3.496 0.682 2.032 HN4 A1ILQ 32 A1ILQ HN41 H12 H 0 0 N N N N N N 21.679 40.495 40.854 4.141 -0.849 2.122 HN41 A1ILQ 33 A1ILQ HN6 H14 H 0 1 N N N N N N 21.006 38.975 42.579 2.296 1.004 0.530 HN6 A1ILQ 34 A1ILQ H10 H15 H 0 1 N N N N N N 24.640 36.326 43.955 -1.308 -0.419 -1.852 H10 A1ILQ 35 A1ILQ H18 H16 H 0 1 N N N N N N 29.418 40.342 47.889 -6.500 -2.476 1.808 H18 A1ILQ 36 A1ILQ H19 H17 H 0 1 N N N N N N 28.142 40.716 45.807 -5.140 -3.377 -0.036 H19 A1ILQ 37 A1ILQ H20 H18 H 0 1 N N N N N N 26.331 39.169 45.165 -3.859 -1.850 -1.482 H20 A1ILQ 38 A1ILQ H4 H28 H 0 1 N N N N N N 22.532 40.217 44.409 -0.135 1.112 1.729 H4 A1ILQ 39 # 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 A1ILQ O1 C1 DOUB N N 1 A1ILQ O2 C1 SING N N 2 A1ILQ C1 C3 SING N N 3 A1ILQ C3 N4 SING N N 4 A1ILQ C3 C5 SING N N 5 A1ILQ C5 N6 SING N N 6 A1ILQ O8 C7 DOUB N N 7 A1ILQ N6 C7 SING N N 8 A1ILQ C7 C9 SING N N 9 A1ILQ C9 C10 SING N N 10 A1ILQ C9 S13 DOUB N N 11 A1ILQ C10 C11 DOUB N N 12 A1ILQ S13 C12 SING N N 13 A1ILQ C11 C12 SING N N 14 A1ILQ C11 C14 SING N N 15 A1ILQ C20 C19 DOUB Y N 16 A1ILQ C20 C15 SING Y N 17 A1ILQ C19 C18 SING Y N 18 A1ILQ C14 C15 SING N N 19 A1ILQ C15 C16 DOUB Y N 20 A1ILQ C18 C17 DOUB Y N 21 A1ILQ C16 C17 SING Y N 22 A1ILQ C3 H3 SING N N 23 A1ILQ C5 H5 SING N N 24 A1ILQ C5 H51 SING N N 25 A1ILQ C12 H1 SING N N 26 A1ILQ C12 H12 SING N N 27 A1ILQ C14 H14 SING N N 28 A1ILQ C14 H141 SING N N 29 A1ILQ C16 H16 SING N N 30 A1ILQ C17 H17 SING N N 31 A1ILQ O2 H2 SING N N 32 A1ILQ N4 HN4 SING N N 33 A1ILQ N4 HN41 SING N N 34 A1ILQ N6 HN6 SING N N 35 A1ILQ C10 H10 SING N N 36 A1ILQ C18 H18 SING N N 37 A1ILQ C19 H19 SING N N 38 A1ILQ C20 H20 SING N N 39 A1ILQ S13 H4 SING N N 40 # 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 A1ILQ InChI InChI 1.06 "InChI=1S/C15H18N2O3S/c16-12(15(19)20)8-17-14(18)13-7-11(9-21-13)6-10-4-2-1-3-5-10/h1-5,7,12,21H,6,8-9,16H2,(H,17,18)(H,19,20)/t12-/m1/s1" A1ILQ InChIKey InChI 1.06 UBQLVUMTHGMNEN-GFCCVEGCSA-N A1ILQ SMILES_CANONICAL CACTVS 3.385 "N[C@H](CNC(=O)C1=[SH]CC(=C1)Cc2ccccc2)C(O)=O" A1ILQ SMILES CACTVS 3.385 "N[CH](CNC(=O)C1=[SH]CC(=C1)Cc2ccccc2)C(O)=O" A1ILQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC2=CC(=SC2)C(=O)NC[C@H](C(=O)O)N" A1ILQ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC2=CC(=SC2)C(=O)NCC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id A1ILQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-azanyl-3-[[3-(phenylmethyl)-2~{H}-thiophen-5-yl]carbonylamino]propanoic 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 A1ILQ "Create component" 2024-08-19 PDBE A1ILQ "Initial release" 2024-11-27 RCSB #