data_JKH # _chem_comp.id JKH _chem_comp.name 4-amino-Proline _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N2 O2" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-03-07 _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 131.153 _chem_comp.one_letter_code P _chem_comp.three_letter_code JKH _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 6QXB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 JKH C C C 0 1 N N N Y N Y -4.744 1.388 0.881 -1.804 0.054 -0.062 C JKH 1 JKH N N N 0 1 N N N Y Y N -6.760 2.866 0.620 0.150 -1.361 0.367 N JKH 2 JKH CA CA C 0 1 N N S Y N N -6.145 1.581 0.208 -0.466 -0.042 0.624 CA JKH 3 JKH CD CD C 0 1 N N N N N N -6.699 3.896 -0.444 1.605 -1.178 0.211 CD JKH 4 JKH CB CB C 0 1 N N N N N N -6.125 1.758 -1.331 0.526 0.982 0.019 CB JKH 5 JKH CG CG C 0 1 N N S N N N -5.916 3.256 -1.609 1.893 0.331 0.356 CG JKH 6 JKH NG2 NG2 N 1 1 N N N N N N -4.470 3.591 -1.585 2.921 0.758 -0.603 NG2 JKH 7 JKH O O O 0 1 N N N Y N Y -3.703 1.455 0.221 -2.080 -0.708 -0.958 O JKH 8 JKH OXT OXT O 0 1 N Y N Y N Y -4.736 1.137 2.201 -2.691 0.984 0.325 O1 JKH 9 JKH H H1 H 0 1 N Y N Y Y N -6.276 3.209 1.425 -0.250 -1.794 -0.453 H1 JKH 10 JKH HA HA H 0 1 N N N Y N N -6.798 0.737 0.475 -0.577 0.122 1.696 HA JKH 11 JKH HD2 HD2 H 0 1 N N N N N N -6.177 4.793 -0.079 2.134 -1.732 0.986 HD2 JKH 12 JKH HD3 HD3 H 0 1 N N N N N N -7.713 4.170 -0.770 1.919 -1.525 -0.774 HD3 JKH 13 JKH HB3 HB3 H 0 1 N N N N N N -7.080 1.424 -1.762 0.389 1.069 -1.059 HB3 JKH 14 JKH HB2 HB2 H 0 1 N N N N N N -5.301 1.174 -1.768 0.426 1.954 0.502 HB2 JKH 15 JKH HG HG H 0 1 N N N N N N -6.371 3.533 -2.571 2.194 0.573 1.375 HG JKH 16 JKH HG22 HG22 H 0 0 N N N N N N -4.350 4.567 -1.767 3.020 1.762 -0.566 HG22 JKH 17 JKH HG21 HG21 H 0 0 N N N N N N -4.092 3.371 -0.686 3.801 0.325 -0.367 HG21 JKH 18 JKH HXT HXT H 0 1 N Y N Y N Y -3.840 1.030 2.498 -3.536 1.008 -0.145 H4 JKH 19 JKH HG23 HG23 H 0 0 N N N N N N -3.993 3.060 -2.286 2.649 0.481 -1.534 NG23 JKH 20 # 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 JKH CG NG2 SING N N 1 JKH CG CB SING N N 2 JKH CG CD SING N N 3 JKH CB CA SING N N 4 JKH CD N SING N N 5 JKH CA N SING N N 6 JKH CA C SING N N 7 JKH O C DOUB N N 8 JKH C OXT SING N N 9 JKH N H SING N N 10 JKH CA HA SING N N 11 JKH CD HD2 SING N N 12 JKH CD HD3 SING N N 13 JKH CB HB3 SING N N 14 JKH CB HB2 SING N N 15 JKH CG HG SING N N 16 JKH NG2 HG22 SING N N 17 JKH NG2 HG21 SING N N 18 JKH OXT HXT SING N N 19 JKH NG2 HG23 SING N N 20 # 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 JKH InChI InChI 1.03 "InChI=1S/C5H10N2O2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2,6H2,(H,8,9)/p+1/t3-,4-/m0/s1" JKH InChIKey InChI 1.03 SHINASQYHDCLEU-IMJSIDKUSA-O JKH SMILES_CANONICAL CACTVS 3.385 "[NH3+][C@@H]1CN[C@@H](C1)C(O)=O" JKH SMILES CACTVS 3.385 "[NH3+][CH]1CN[CH](C1)C(O)=O" JKH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H](CN[C@@H]1C(=O)O)[NH3+]" JKH SMILES "OpenEye OEToolkits" 2.0.7 "C1C(CNC1C(=O)O)[NH3+]" # _pdbx_chem_comp_identifier.comp_id JKH _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 "[(3~{S},5~{S})-5-carboxypyrrolidin-3-yl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JKH "Create component" 2019-03-07 RCSB JKH "Other modification" 2019-03-07 EBI JKH "Initial release" 2019-05-29 RCSB JKH "Other modification" 2019-09-04 EBI JKH "Modify backbone" 2023-11-03 PDBE #