data_QAC # _chem_comp.id QAC _chem_comp.name "N-[4-(hydroxymethyl)benzoyl]-beta-alanine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-01 _chem_comp.pdbx_modified_date 2014-11-28 _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 223.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QAC _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 4WHH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 QAC C1 C1 C 0 1 Y N N -21.637 22.673 -10.421 -2.164 -1.455 -0.063 C1 QAC 1 QAC C2 C2 C 0 1 Y N N -22.845 23.103 -10.901 -3.486 -1.070 -0.149 C2 QAC 2 QAC C3 C3 C 0 1 Y N N -22.923 24.356 -11.502 -3.814 0.268 -0.277 C3 QAC 3 QAC C4 C4 C 0 1 N N N -24.160 24.737 -12.045 -5.260 0.680 -0.370 C4 QAC 4 QAC O1 O1 O 0 1 N N N -24.498 26.061 -11.715 -5.771 0.925 0.941 O1 QAC 5 QAC C5 C5 C 0 1 Y N N -21.738 25.082 -11.619 -2.819 1.229 -0.318 C5 QAC 6 QAC C6 C6 C 0 1 Y N N -20.535 24.657 -11.101 -1.493 0.858 -0.233 C6 QAC 7 QAC C7 C7 C 0 1 Y N N -20.466 23.413 -10.519 -1.156 -0.491 -0.104 C7 QAC 8 QAC C8 C8 C 0 1 N N N -19.290 22.981 -9.981 0.263 -0.895 -0.012 C8 QAC 9 QAC O2 O2 O 0 1 N N N -18.443 23.819 -9.705 0.554 -2.070 0.100 O2 QAC 10 QAC N1 N1 N 0 1 N N N -19.168 21.649 -9.733 1.234 0.038 -0.052 N1 QAC 11 QAC C9 C9 C 0 1 N N N -18.010 21.030 -9.161 2.640 -0.363 0.039 C9 QAC 12 QAC C10 C10 C 0 1 N N N -16.893 21.117 -10.224 3.531 0.879 -0.030 C10 QAC 13 QAC C11 C11 C 0 1 N N N -17.146 20.066 -11.323 4.977 0.467 0.064 C11 QAC 14 QAC O3 O3 O 0 1 N N N -18.175 19.377 -11.340 5.266 -0.701 0.174 O3 QAC 15 QAC H1 H1 H 0 1 N N N -21.592 21.707 -9.941 -1.910 -2.499 0.041 H1 QAC 16 QAC H2 H2 H 0 1 N N N -23.723 22.480 -10.815 -4.267 -1.816 -0.118 H2 QAC 17 QAC H3 H3 H 0 1 N N N -24.109 24.646 -13.140 -5.341 1.589 -0.967 H3 QAC 18 QAC H4 H4 H 0 1 N N N -24.940 24.065 -11.657 -5.835 -0.116 -0.842 H4 QAC 19 QAC H5 H5 H 0 1 N N N -25.339 26.279 -12.100 -6.700 1.196 0.957 H5 QAC 20 QAC H6 H6 H 0 1 N N N -21.765 26.026 -12.143 -3.082 2.272 -0.417 H6 QAC 21 QAC H7 H7 H 0 1 N N N -19.661 25.290 -11.151 -0.718 1.609 -0.266 H7 QAC 22 QAC H8 H8 H 0 1 N N N -19.942 21.060 -9.967 1.002 0.976 -0.141 H8 QAC 23 QAC H9 H9 H 0 1 N N N -17.707 21.563 -8.248 2.810 -0.879 0.984 H9 QAC 24 QAC H10 H10 H 0 1 N N N -18.222 19.978 -8.919 2.882 -1.030 -0.788 H10 QAC 25 QAC H11 H11 H 0 1 N N N -16.890 22.122 -10.671 3.361 1.396 -0.975 H11 QAC 26 QAC H12 H12 H 0 1 N N N -15.920 20.924 -9.749 3.289 1.546 0.797 H12 QAC 27 QAC OXT OXT O 0 1 N Y N -16.224 20.100 -12.304 5.944 1.397 0.024 OXT QAC 28 QAC HXT HXT H 0 1 N Y N -16.486 19.516 -13.006 6.857 1.084 0.087 HXT QAC 29 # 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 QAC C1 C2 DOUB Y N 1 QAC C1 C7 SING Y N 2 QAC C2 C3 SING Y N 3 QAC C3 C4 SING N N 4 QAC C3 C5 DOUB Y N 5 QAC C4 O1 SING N N 6 QAC C5 C6 SING Y N 7 QAC C6 C7 DOUB Y N 8 QAC C7 C8 SING N N 9 QAC C8 N1 SING N N 10 QAC C8 O2 DOUB N N 11 QAC N1 C9 SING N N 12 QAC C9 C10 SING N N 13 QAC C10 C11 SING N N 14 QAC C11 O3 DOUB N N 15 QAC C1 H1 SING N N 16 QAC C2 H2 SING N N 17 QAC C4 H3 SING N N 18 QAC C4 H4 SING N N 19 QAC O1 H5 SING N N 20 QAC C5 H6 SING N N 21 QAC C6 H7 SING N N 22 QAC N1 H8 SING N N 23 QAC C9 H9 SING N N 24 QAC C9 H10 SING N N 25 QAC C10 H11 SING N N 26 QAC C10 H12 SING N N 27 QAC C11 OXT SING N N 28 QAC OXT HXT SING N N 29 # 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 QAC SMILES ACDLabs 12.01 "O=C(O)CCNC(=O)c1ccc(cc1)CO" QAC InChI InChI 1.03 "InChI=1S/C11H13NO4/c13-7-8-1-3-9(4-2-8)11(16)12-6-5-10(14)15/h1-4,13H,5-7H2,(H,12,16)(H,14,15)" QAC InChIKey InChI 1.03 CXBCVBTXSPPVAG-UHFFFAOYSA-N QAC SMILES_CANONICAL CACTVS 3.385 "OCc1ccc(cc1)C(=O)NCCC(O)=O" QAC SMILES CACTVS 3.385 "OCc1ccc(cc1)C(=O)NCCC(O)=O" QAC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CO)C(=O)NCCC(=O)O" QAC SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CO)C(=O)NCCC(=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 QAC "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(hydroxymethyl)benzoyl]-beta-alanine" QAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[[4-(hydroxymethyl)phenyl]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 QAC "Create component" 2014-10-01 PDBJ QAC "Initial release" 2014-12-03 RCSB #