data_AQ7 # _chem_comp.id AQ7 _chem_comp.name "N-[(3R)-1-propanoylpiperidine-3-carbonyl]-L-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H20 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-[(3R)-1-acryloylpiperidine-3-carbonyl]-L-alanine, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 256.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQ7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5WHH _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 AQ7 C9 C1 C 0 1 N N N -13.434 47.032 51.746 3.118 -0.997 -0.209 C9 AQ7 1 AQ7 C8 C2 C 0 1 N N N -11.801 45.219 51.832 0.988 0.147 -0.594 C8 AQ7 2 AQ7 C10 C3 C 0 1 N N N -14.181 48.033 50.894 4.605 -0.969 0.034 C10 AQ7 3 AQ7 C11 C4 C 0 1 N N N -15.532 48.326 51.513 5.130 -2.402 0.149 C11 AQ7 4 AQ7 N1 N1 N 0 1 N N N -12.518 46.282 51.135 2.437 0.158 -0.350 N1 AQ7 5 AQ7 C3 C5 C 0 1 N N N -11.381 42.781 51.738 -1.168 1.132 0.141 C3 AQ7 6 AQ7 C4 C6 C 0 1 N N R -12.152 43.913 51.126 0.302 1.027 0.456 C4 AQ7 7 AQ7 C5 C7 C 0 1 N N N -11.779 44.021 49.654 0.930 2.423 0.435 C5 AQ7 8 AQ7 N N2 N 0 1 N N N -10.352 43.106 52.517 -1.929 0.021 0.101 N AQ7 9 AQ7 CA C8 C 0 1 N N S -9.319 42.138 52.833 -3.359 0.122 -0.205 CA AQ7 10 AQ7 C C9 C 0 1 N N N -9.671 41.306 54.043 -4.084 -1.059 0.386 C AQ7 11 AQ7 O O1 O 0 1 N N N -9.152 40.216 54.217 -3.470 -1.900 0.999 O AQ7 12 AQ7 CB C10 C 0 1 N N N -7.991 42.845 53.070 -3.556 0.135 -1.722 CB AQ7 13 AQ7 C6 C11 C 0 1 N N N -12.511 45.192 49.016 2.415 2.321 0.786 C6 AQ7 14 AQ7 C7 C12 C 0 1 N N N -12.155 46.484 49.737 3.129 1.451 -0.262 C7 AQ7 15 AQ7 O1 O2 O 0 1 N N N -11.700 41.625 51.515 -1.666 2.216 -0.075 O1 AQ7 16 AQ7 O2 O3 O 0 1 N N N -13.668 46.948 52.940 2.535 -2.057 -0.284 O2 AQ7 17 AQ7 H1 H1 H 0 1 N N N -12.117 45.177 52.885 0.782 0.539 -1.590 H1 AQ7 18 AQ7 H2 H2 H 0 1 N N N -10.717 45.397 51.781 0.612 -0.873 -0.517 H2 AQ7 19 AQ7 H3 H3 H 0 1 N N N -14.324 47.619 49.885 5.100 -0.466 -0.797 H3 AQ7 20 AQ7 H4 H4 H 0 1 N N N -13.599 48.964 50.830 4.812 -0.431 0.959 H4 AQ7 21 AQ7 H5 H5 H 0 1 N N N -16.071 49.054 50.890 4.923 -2.940 -0.776 H5 AQ7 22 AQ7 H6 H6 H 0 1 N N N -16.115 47.396 51.577 6.205 -2.382 0.325 H6 AQ7 23 AQ7 H7 H7 H 0 1 N N N -15.391 48.741 52.522 4.635 -2.904 0.980 H7 AQ7 24 AQ7 H8 H8 H 0 1 N N N -13.232 43.723 51.219 0.432 0.584 1.443 H8 AQ7 25 AQ7 H9 H9 H 0 1 N N N -12.060 43.091 49.138 0.821 2.855 -0.560 H9 AQ7 26 AQ7 H10 H10 H 0 1 N N N -10.694 44.177 49.564 0.427 3.058 1.164 H10 AQ7 27 AQ7 H11 H11 H 0 1 N N N -10.290 44.032 52.890 -1.531 -0.847 0.274 H11 AQ7 28 AQ7 H12 H12 H 0 1 N N N -9.193 41.459 51.976 -3.757 1.043 0.221 H12 AQ7 29 AQ7 H14 H14 H 0 1 N N N -7.216 42.101 53.308 -4.619 0.211 -1.950 H14 AQ7 30 AQ7 H15 H15 H 0 1 N N N -7.703 43.397 52.163 -3.031 0.990 -2.149 H15 AQ7 31 AQ7 H16 H16 H 0 1 N N N -8.095 43.548 53.910 -3.158 -0.785 -2.148 H16 AQ7 32 AQ7 H17 H17 H 0 1 N N N -12.218 45.272 47.959 2.857 3.318 0.794 H17 AQ7 33 AQ7 H18 H18 H 0 1 N N N -13.596 45.024 49.084 2.526 1.866 1.771 H18 AQ7 34 AQ7 H19 H19 H 0 1 N N N -11.077 46.686 49.648 4.165 1.294 0.037 H19 AQ7 35 AQ7 H20 H20 H 0 1 N N N -12.722 47.326 49.313 3.098 1.948 -1.232 H20 AQ7 36 AQ7 OXT OXT O 0 1 N Y N ? ? ? -5.412 -1.177 0.230 OXT AQ7 37 AQ7 HXT H13 H 0 1 N Y N ? ? ? -5.833 -1.952 0.627 HXT AQ7 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 AQ7 C6 C5 SING N N 1 AQ7 C6 C7 SING N N 2 AQ7 C5 C4 SING N N 3 AQ7 C7 N1 SING N N 4 AQ7 C10 C11 SING N N 5 AQ7 C10 C9 SING N N 6 AQ7 C4 C3 SING N N 7 AQ7 C4 C8 SING N N 8 AQ7 N1 C9 SING N N 9 AQ7 N1 C8 SING N N 10 AQ7 O1 C3 DOUB N N 11 AQ7 C3 N SING N N 12 AQ7 C9 O2 DOUB N N 13 AQ7 N CA SING N N 14 AQ7 CA CB SING N N 15 AQ7 CA C SING N N 16 AQ7 C O DOUB N N 17 AQ7 C8 H1 SING N N 18 AQ7 C8 H2 SING N N 19 AQ7 C10 H3 SING N N 20 AQ7 C10 H4 SING N N 21 AQ7 C11 H5 SING N N 22 AQ7 C11 H6 SING N N 23 AQ7 C11 H7 SING N N 24 AQ7 C4 H8 SING N N 25 AQ7 C5 H9 SING N N 26 AQ7 C5 H10 SING N N 27 AQ7 N H11 SING N N 28 AQ7 CA H12 SING N N 29 AQ7 CB H14 SING N N 30 AQ7 CB H15 SING N N 31 AQ7 CB H16 SING N N 32 AQ7 C6 H17 SING N N 33 AQ7 C6 H18 SING N N 34 AQ7 C7 H19 SING N N 35 AQ7 C7 H20 SING N N 36 AQ7 C OXT SING N N 37 AQ7 OXT HXT SING N N 38 # # 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 AQ7 SMILES ACDLabs 12.01 "C(=O)(CC)N1CC(C(NC(C)C(=O)O)=O)CCC1" AQ7 InChI InChI 1.03 "InChI=1S/C12H20N2O4/c1-3-10(15)14-6-4-5-9(7-14)11(16)13-8(2)12(17)18/h8-9H,3-7H2,1-2H3,(H,13,16)(H,17,18)/t8-,9+/m0/s1" AQ7 InChIKey InChI 1.03 HQZBKHPGGGAOQQ-DTWKUNHWSA-N AQ7 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCC[C@H](C1)C(=O)N[C@@H](C)C(O)=O" AQ7 SMILES CACTVS 3.385 "CCC(=O)N1CCC[CH](C1)C(=O)N[CH](C)C(O)=O" AQ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCC[C@H](C1)C(=O)N[C@@H](C)C(=O)O" AQ7 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCCC(C1)C(=O)NC(C)C(=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 AQ7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3R)-1-propanoylpiperidine-3-carbonyl]-L-alanine" AQ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[(3~{R})-1-propanoylpiperidin-3-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 AQ7 "Create component" 2017-07-21 RCSB AQ7 "Modify synonyms" 2017-07-31 RCSB AQ7 "Initial release" 2018-01-17 RCSB AQ7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AQ7 _pdbx_chem_comp_synonyms.name "N-[(3R)-1-acryloylpiperidine-3-carbonyl]-L-alanine, bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##