data_PQG # _chem_comp.id PQG _chem_comp.name "cis-1-amino-4-phenylcyclohexane-1-carboxylic acid" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-20 _chem_comp.pdbx_modified_date 2023-11-03 _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 219.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PQG _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 6U2F _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 PQG CA0 CA0 C 0 1 Y N N N N N 22.634 50.096 99.954 2.159 -0.272 -0.080 CA0 PQG 1 PQG CA1 CA1 C 0 1 Y N N N N N 21.318 50.525 99.795 2.553 1.013 0.243 CA1 PQG 2 PQG CA2 CA2 C 0 1 Y N N N N N 20.282 49.867 100.447 3.898 1.326 0.316 CA2 PQG 3 PQG CA3 CA3 C 0 1 Y N N N N N 20.532 48.742 101.218 4.848 0.354 0.067 CA3 PQG 4 PQG CA4 CA4 C 0 1 Y N N N N N 21.835 48.285 101.362 4.454 -0.931 -0.255 CA4 PQG 5 PQG CA5 CA5 C 0 1 Y N N N N N 22.883 48.958 100.734 3.109 -1.244 -0.330 CA5 PQG 6 PQG N NA6 N 0 1 N N N Y Y N 27.415 50.031 99.130 -1.968 1.584 0.416 NA6 PQG 7 PQG C C92 C 0 1 N N N Y N Y 27.743 51.635 97.554 -3.588 -0.176 -0.009 C92 PQG 8 PQG O O93 O 0 1 N N N Y N Y 27.376 52.449 96.718 -3.971 -1.268 0.341 O93 PQG 9 PQG CA C94 C 0 1 N N N Y N N 26.654 51.014 98.428 -2.122 0.166 0.064 C94 PQG 10 PQG C95 C95 C 0 1 N N N N N N 25.524 50.475 97.543 -1.468 -0.096 -1.294 C95 PQG 11 PQG C96 C96 C 0 1 N N N N N N 24.451 49.775 98.341 0.020 0.252 -1.219 C96 PQG 12 PQG C97 C97 C 0 1 N N N N N N 23.738 50.799 99.195 0.693 -0.615 -0.153 C97 PQG 13 PQG C98 C98 C 0 1 N N N N N N 24.741 51.455 100.116 0.040 -0.352 1.205 C98 PQG 14 PQG C99 C99 C 0 1 N N N N N N 25.900 52.027 99.313 -1.449 -0.700 1.130 C99 PQG 15 PQG HA11 HA11 H 0 0 N N N N N N 21.102 51.373 99.162 1.810 1.773 0.438 HA11 PQG 16 PQG HA21 HA21 H 0 0 N N N N N N 19.271 50.236 100.352 4.205 2.330 0.568 HA21 PQG 17 PQG HA31 HA31 H 0 0 N N N N N N 19.718 48.224 101.704 5.898 0.599 0.123 HA31 PQG 18 PQG HA41 HA41 H 0 0 N N N N N N 22.037 47.409 101.960 5.197 -1.691 -0.451 HA41 PQG 19 PQG HA51 HA51 H 0 0 N N N N N N 23.895 48.599 100.850 2.802 -2.248 -0.582 HA51 PQG 20 PQG H HA61 H 0 0 N N N Y Y N 28.122 50.482 99.675 -2.405 2.177 -0.273 HA61 PQG 21 PQG H2 HA62 H 0 0 N N N Y Y N 26.811 49.510 99.734 -2.334 1.770 1.338 HA62 PQG 22 PQG H952 H952 H 0 0 N N N N N N 25.950 49.762 96.822 -1.583 -1.148 -1.555 H952 PQG 23 PQG H951 H951 H 0 0 N N N N N N 25.068 51.317 97.001 -1.948 0.521 -2.053 H951 PQG 24 PQG H962 H962 H 0 0 N N N N N N 23.733 49.298 97.658 0.486 0.065 -2.187 H962 PQG 25 PQG H961 H961 H 0 0 N N N N N N 24.908 49.009 98.985 0.134 1.304 -0.958 H961 PQG 26 PQG H971 H971 H 0 0 N N N N N N 23.294 51.565 98.542 0.579 -1.667 -0.414 H971 PQG 27 PQG H982 H982 H 0 0 N N N N N N 24.248 52.267 100.670 0.519 -0.969 1.965 H982 PQG 28 PQG H981 H981 H 0 0 N N N N N N 25.125 50.707 100.826 0.154 0.700 1.466 H981 PQG 29 PQG H992 H992 H 0 0 N N N N N N 26.621 52.462 100.020 -1.914 -0.513 2.098 H992 PQG 30 PQG H991 H991 H 0 0 N N N N N N 25.503 52.818 98.660 -1.563 -1.752 0.869 H991 PQG 31 PQG OXT OXT O 0 1 N Y N Y N Y 29.130 51.430 97.502 -4.467 0.730 -0.463 OXT PQG 32 PQG HXT H1 H 0 1 N Y N Y N Y 29.505 51.973 96.819 -5.396 0.465 -0.492 H1 PQG 33 # 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 PQG O C DOUB N N 1 PQG C95 C96 SING N N 2 PQG C95 CA SING N N 3 PQG C CA SING N N 4 PQG C96 C97 SING N N 5 PQG CA N SING N N 6 PQG CA C99 SING N N 7 PQG C97 CA0 SING N N 8 PQG C97 C98 SING N N 9 PQG C99 C98 SING N N 10 PQG CA1 CA0 DOUB Y N 11 PQG CA1 CA2 SING Y N 12 PQG CA0 CA5 SING Y N 13 PQG CA2 CA3 DOUB Y N 14 PQG CA5 CA4 DOUB Y N 15 PQG CA3 CA4 SING Y N 16 PQG CA1 HA11 SING N N 17 PQG CA2 HA21 SING N N 18 PQG CA3 HA31 SING N N 19 PQG CA4 HA41 SING N N 20 PQG CA5 HA51 SING N N 21 PQG N H SING N N 22 PQG N H2 SING N N 23 PQG C95 H952 SING N N 24 PQG C95 H951 SING N N 25 PQG C96 H962 SING N N 26 PQG C96 H961 SING N N 27 PQG C97 H971 SING N N 28 PQG C98 H982 SING N N 29 PQG C98 H981 SING N N 30 PQG C99 H992 SING N N 31 PQG C99 H991 SING N N 32 PQG C OXT SING N N 33 PQG OXT HXT SING N N 34 # 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 PQG SMILES ACDLabs 12.01 "c1(ccccc1)C2CCC(N)(C(O)=O)CC2" PQG InChI InChI 1.03 "InChI=1S/C13H17NO2/c14-13(12(15)16)8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,15,16)/t11-,13+" PQG InChIKey InChI 1.03 TWAYLYPZRSXEOS-BJHJDKERSA-N PQG SMILES_CANONICAL CACTVS 3.385 "N[C@]1(CC[C@H](CC1)c2ccccc2)C(O)=O" PQG SMILES CACTVS 3.385 "N[C]1(CC[CH](CC1)c2ccccc2)C(O)=O" PQG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CCC(CC2)(C(=O)O)N" PQG SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CCC(CC2)(C(=O)O)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 PQG "SYSTEMATIC NAME" ACDLabs 12.01 "cis-1-amino-4-phenylcyclohexane-1-carboxylic acid" PQG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-azanyl-4-phenyl-cyclohexane-1-carboxylic 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 PQG "Create component" 2019-08-20 RCSB PQG "Initial release" 2020-02-05 RCSB PQG "Modify backbone" 2023-11-03 PDBE #