data_J5K # _chem_comp.id J5K _chem_comp.name "(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms D-Phe-Pro-p-aminopyridine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-31 _chem_comp.pdbx_modified_date 2021-03-01 _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 367.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J5K _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 6QL0 _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.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 J5K C4 C1 C 0 1 Y N N 16.597 -26.915 -15.521 7.557 -1.182 0.138 C4 J5K 1 J5K C5 C2 C 0 1 Y N N 15.725 -27.651 -14.748 8.058 -0.030 -0.440 C5 J5K 2 J5K C6 C3 C 0 1 Y N N 15.832 -27.613 -13.374 7.249 1.083 -0.577 C6 J5K 3 J5K N1 N1 N 0 1 N N N 16.608 -23.059 -14.501 1.013 0.621 0.195 N1 J5K 4 J5K C7 C4 C 0 1 Y N N 16.802 -26.828 -12.771 5.939 1.043 -0.138 C7 J5K 5 J5K C8 C5 C 0 1 N N N 17.898 -23.078 -14.128 1.665 -0.558 0.220 C8 J5K 6 J5K N2 N2 N 0 1 N N N 16.076 -20.376 -14.841 -2.635 0.069 -0.083 N2 J5K 7 J5K C9 C6 C 0 1 N N S 16.235 -22.580 -15.837 -0.385 0.836 0.599 C9 J5K 8 J5K C10 C7 C 0 1 N N N 16.338 -21.062 -15.952 -1.302 0.023 -0.277 C10 J5K 9 J5K C11 C8 C 0 1 N N N 15.942 -18.925 -14.840 -3.527 -0.721 -0.935 C11 J5K 10 J5K C12 C9 C 0 1 Y N N 14.649 -18.478 -15.475 -4.956 -0.494 -0.513 C12 J5K 11 J5K N3 N3 N 0 1 N N N 11.212 -17.228 -17.366 -8.843 0.018 0.728 N3 J5K 12 J5K C13 C10 C 0 1 Y N N 13.420 -18.701 -14.866 -5.702 0.530 -1.083 C13 J5K 13 J5K C14 C11 C 0 1 Y N N 12.250 -18.302 -15.476 -7.009 0.704 -0.668 C14 J5K 14 J5K C15 C12 C 0 1 Y N N 12.327 -17.648 -16.727 -7.531 -0.147 0.301 C15 J5K 15 J5K N4 N4 N 0 1 Y N N 13.524 -17.421 -17.326 -6.788 -1.112 0.821 N4 J5K 16 J5K O1 O1 O 0 1 N N N 18.775 -22.618 -14.839 1.093 -1.560 0.596 O1 J5K 17 J5K C C13 C 0 1 N N R 18.255 -23.733 -12.805 3.105 -0.632 -0.218 C J5K 18 J5K C1 C14 C 0 1 N N N 18.714 -25.194 -12.883 4.010 -0.151 0.918 C1 J5K 19 J5K C2 C15 C 0 1 Y N N 17.686 -26.087 -13.538 5.438 -0.108 0.439 C2 J5K 20 J5K C3 C16 C 0 1 Y N N 17.579 -26.146 -14.922 6.247 -1.221 0.577 C3 J5K 21 J5K N N5 N 0 1 N N N 19.211 -22.892 -12.074 3.442 -2.021 -0.558 N J5K 22 J5K C19 C17 C 0 1 N N N 15.444 -23.552 -13.747 1.584 1.910 -0.236 C19 J5K 23 J5K C18 C18 C 0 1 N N N 14.267 -23.014 -14.544 0.725 2.983 0.479 C18 J5K 24 J5K C17 C19 C 0 1 N N N 14.777 -23.036 -15.976 -0.685 2.340 0.428 C17 J5K 25 J5K O O2 O 0 1 N N N 16.622 -20.530 -17.022 -0.842 -0.672 -1.158 O J5K 26 J5K C16 C20 C 0 1 Y N N 14.636 -17.839 -16.703 -5.539 -1.305 0.440 C16 J5K 27 J5K H1 H1 H 0 1 N N N 16.514 -26.939 -16.598 8.187 -2.053 0.241 H1 J5K 28 J5K H2 H2 H 0 1 N N N 14.962 -28.255 -15.216 9.082 0.001 -0.783 H2 J5K 29 J5K H3 H3 H 0 1 N N N 15.158 -28.197 -12.765 7.641 1.983 -1.027 H3 J5K 30 J5K H4 H4 H 0 1 N N N 16.869 -26.794 -11.694 5.307 1.913 -0.245 H4 J5K 31 J5K H5 H5 H 0 1 N N N 15.968 -20.873 -13.980 -3.004 0.625 0.622 H5 J5K 32 J5K H6 H6 H 0 1 N N N 16.853 -23.059 -16.611 -0.517 0.548 1.642 H6 J5K 33 J5K H7 H7 H 0 1 N N N 16.782 -18.490 -15.401 -3.402 -0.416 -1.974 H7 J5K 34 J5K H8 H8 H 0 1 N N N 15.970 -18.566 -13.801 -3.283 -1.779 -0.835 H8 J5K 35 J5K H9 H9 H 0 1 N N N 11.466 -16.792 -18.229 -9.391 0.723 0.351 H9 J5K 36 J5K H10 H10 H 0 1 N N N 10.619 -18.012 -17.551 -9.211 -0.573 1.404 H10 J5K 37 J5K H11 H11 H 0 1 N N N 13.381 -19.192 -13.905 -5.270 1.175 -1.834 H11 J5K 38 J5K H12 H12 H 0 1 N N N 11.294 -18.485 -15.008 -7.617 1.490 -1.090 H12 J5K 39 J5K H13 H13 H 0 1 N N N 17.329 -23.741 -12.212 3.251 0.002 -1.093 H13 J5K 40 J5K H14 H14 H 0 1 N N N 18.901 -25.560 -11.863 3.701 0.846 1.230 H14 J5K 41 J5K H15 H15 H 0 1 N N N 19.645 -25.241 -13.466 3.929 -0.837 1.761 H15 J5K 42 J5K H16 H16 H 0 1 N N N 18.269 -25.586 -15.536 5.855 -2.121 1.029 H16 J5K 43 J5K H17 H17 H 0 1 N N N 19.442 -23.328 -11.204 3.315 -2.629 0.236 H17 J5K 44 J5K H18 H18 H 0 1 N N N 20.041 -22.778 -12.621 2.903 -2.341 -1.349 H18 J5K 45 J5K H20 H20 H 0 1 N N N 15.441 -23.156 -12.721 2.625 1.987 0.078 H20 J5K 46 J5K H21 H21 H 0 1 N N N 15.430 -24.651 -13.715 1.505 2.017 -1.318 H21 J5K 47 J5K H22 H22 H 0 1 N N N 14.014 -21.990 -14.231 1.051 3.122 1.509 H22 J5K 48 J5K H23 H23 H 0 1 N N N 13.385 -23.661 -14.430 0.745 3.926 -0.067 H23 J5K 49 J5K H24 H24 H 0 1 N N N 14.205 -22.341 -16.609 -1.164 2.530 -0.533 H24 J5K 50 J5K H25 H25 H 0 1 N N N 14.720 -24.050 -16.399 -1.303 2.705 1.247 H25 J5K 51 J5K H26 H26 H 0 1 N N N 15.583 -17.666 -17.192 -4.963 -2.102 0.886 H26 J5K 52 # # 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 J5K N3 C15 SING N N 1 J5K N4 C15 DOUB Y N 2 J5K N4 C16 SING Y N 3 J5K O C10 DOUB N N 4 J5K C15 C14 SING Y N 5 J5K C16 C12 DOUB Y N 6 J5K C17 C9 SING N N 7 J5K C17 C18 SING N N 8 J5K C10 C9 SING N N 9 J5K C10 N2 SING N N 10 J5K C9 N1 SING N N 11 J5K C4 C3 DOUB Y N 12 J5K C4 C5 SING Y N 13 J5K C14 C13 DOUB Y N 14 J5K C12 C13 SING Y N 15 J5K C12 C11 SING N N 16 J5K C3 C2 SING Y N 17 J5K N2 C11 SING N N 18 J5K O1 C8 DOUB N N 19 J5K C5 C6 DOUB Y N 20 J5K C18 C19 SING N N 21 J5K N1 C8 SING N N 22 J5K N1 C19 SING N N 23 J5K C8 C SING N N 24 J5K C2 C1 SING N N 25 J5K C2 C7 DOUB Y N 26 J5K C6 C7 SING Y N 27 J5K C1 C SING N N 28 J5K C N SING N N 29 J5K C4 H1 SING N N 30 J5K C5 H2 SING N N 31 J5K C6 H3 SING N N 32 J5K C7 H4 SING N N 33 J5K N2 H5 SING N N 34 J5K C9 H6 SING N N 35 J5K C11 H7 SING N N 36 J5K C11 H8 SING N N 37 J5K N3 H9 SING N N 38 J5K N3 H10 SING N N 39 J5K C13 H11 SING N N 40 J5K C14 H12 SING N N 41 J5K C H13 SING N N 42 J5K C1 H14 SING N N 43 J5K C1 H15 SING N N 44 J5K C3 H16 SING N N 45 J5K N H17 SING N N 46 J5K N H18 SING N N 47 J5K C19 H20 SING N N 48 J5K C19 H21 SING N N 49 J5K C18 H22 SING N N 50 J5K C18 H23 SING N N 51 J5K C17 H24 SING N N 52 J5K C17 H25 SING N N 53 J5K C16 H26 SING N N 54 # # 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 J5K InChI InChI 1.03 "InChI=1S/C20H25N5O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-18(22)23-12-15/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26)/t16-,17+/m1/s1" J5K InChIKey InChI 1.03 IWAABGNHPAYUJJ-SJORKVTESA-N J5K SMILES_CANONICAL CACTVS 3.385 "N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(N)nc3" J5K SMILES CACTVS 3.385 "N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(N)nc3" J5K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(nc3)N)N" J5K SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(nc3)N)N" # _pdbx_chem_comp_identifier.comp_id J5K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J5K "Create component" 2019-01-31 EBI J5K "Initial release" 2020-02-19 RCSB J5K "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id J5K _pdbx_chem_comp_synonyms.name D-Phe-Pro-p-aminopyridine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##