data_KPN # _chem_comp.id KPN _chem_comp.name "N-(2-aminoethyl)-N-(2,2'-bipyridin-5-ylacetyl)glycine" _chem_comp.type PEPTIDE-LIKE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-20 _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 314.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KPN _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 3MBU _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 KPN C "C'" C 0 1 N N N Y N Y 15.465 25.662 3.831 -4.399 -1.849 0.030 "C'" KPN 1 KPN C1 C1 C 0 1 Y N N N N N 11.905 20.391 2.078 0.983 0.238 1.356 C1 KPN 2 KPN N1 N1 N 0 1 Y N N N N N 11.613 19.959 0.851 2.276 0.394 1.163 N1 KPN 3 KPN C2 C2 C 0 1 Y N N N N N 12.099 21.749 2.348 0.235 -0.581 0.530 C2 KPN 4 KPN N2 N2 N 0 1 Y N N N N N 11.167 21.172 -2.546 5.005 -0.635 -0.992 N2 KPN 5 KPN C3 C3 C 0 1 Y N N N N N 11.997 22.640 1.297 0.860 -1.246 -0.515 C3 KPN 6 KPN C4 C4 C 0 1 Y N N N N N 11.654 22.159 0.019 2.220 -1.064 -0.695 C4 KPN 7 KPN C5 C5 C 0 1 Y N N N N N 11.477 20.804 -0.189 2.911 -0.224 0.175 C5 KPN 8 KPN C6 C6 C 0 1 Y N N N N N 11.149 20.358 -1.485 4.370 -0.018 -0.005 C6 KPN 9 KPN C7 C7 C 0 1 Y N N N N N 10.853 19.016 -1.720 5.061 0.823 0.865 C7 KPN 10 KPN C8 C8 C 0 1 Y N N N N N 10.434 18.624 -2.974 6.421 1.005 0.685 C8 KPN 11 KPN C9 C9 C 0 1 Y N N N N N 10.487 19.507 -4.061 7.046 0.340 -0.360 C9 KPN 12 KPN N "N1'" N 0 1 N N N Y Y N 12.300 22.790 7.153 -4.994 3.623 -0.612 "N1'" KPN 13 KPN O "O1'" O 0 1 N N N Y N Y 16.689 25.827 3.719 -4.056 -1.898 -1.128 "O1'" KPN 14 KPN C10 C10 C 0 1 Y N N N N N 10.772 20.854 -3.782 6.298 -0.479 -1.186 C10 KPN 15 KPN "C2'" "C2'" C 0 1 N N N Y N N 12.429 24.237 6.916 -4.258 2.603 0.148 "C2'" KPN 16 KPN "C3'" "C3'" C 0 1 N N N Y N N 12.285 24.701 5.464 -4.078 1.354 -0.717 "C3'" KPN 17 KPN "N4'" "N4'" N 0 1 N N N Y N N 13.426 24.274 4.627 -3.345 0.337 0.041 "N4'" KPN 18 KPN "C5'" "C5'" C 0 1 N N N Y N N 14.715 24.959 4.915 -4.074 -0.634 0.860 "C5'" KPN 19 KPN "C7'" "C7'" C 0 1 N N N N N N 13.529 23.180 3.868 -1.999 0.295 -0.016 "C7'" KPN 20 KPN "O7'" "O7'" O 0 1 N N N N N N 14.581 22.914 3.299 -1.395 1.099 -0.694 "O7'" KPN 21 KPN "C8'" "C8'" C 0 1 N N N N N N 12.435 22.110 3.820 -1.244 -0.751 0.763 "C8'" KPN 22 KPN OXT O3 O 0 1 N Y N Y N Y 14.665 26.218 2.784 -5.073 -2.873 0.574 O3 KPN 23 KPN H1 H1 H 0 1 N N N N N N 11.994 19.675 2.882 0.501 0.754 2.173 H1 KPN 24 KPN H3 H3 H 0 1 N N N N N N 12.178 23.693 1.454 0.297 -1.892 -1.173 H3 KPN 25 KPN H4 H4 H 0 1 N N N N N N 11.529 22.851 -0.801 2.739 -1.566 -1.498 H4 KPN 26 KPN H7 H7 H 0 1 N N N N N N 10.951 18.290 -0.927 4.542 1.325 1.668 H7 KPN 27 KPN H8 H8 H 0 1 N N N N N N 10.059 17.622 -3.121 6.984 1.651 1.344 H8 KPN 28 KPN H9 H9 H 0 1 N N N N N N 10.316 19.166 -5.071 8.106 0.461 -0.527 H9 KPN 29 KPN H "HN1'" H 0 0 N N N Y Y N 12.410 22.600 8.129 -5.125 4.459 -0.062 "HN1'" KPN 30 KPN H2 HN1A H 0 0 N Y N Y Y N 11.397 22.483 6.854 -4.527 3.832 -1.482 HN1A KPN 31 KPN H10 H10 H 0 1 N N N N N N 10.674 21.612 -4.546 6.781 -0.998 -2.000 H10 KPN 32 KPN "H2'" "H2'" H 0 1 N N N Y N N 11.639 24.735 7.498 -3.280 2.995 0.429 "H2'" KPN 33 KPN "H2'A" "H2'A" H 0 0 N N N Y N N 13.432 24.536 7.256 -4.818 2.346 1.047 "H2'A" KPN 34 KPN "H3'" "H3'" H 0 1 N N N Y N N 11.363 24.269 5.047 -5.056 0.963 -0.998 "H3'" KPN 35 KPN "H3'A" "H3'A" H 0 0 N N N Y N N 12.232 25.800 5.451 -3.518 1.612 -1.616 "H3'A" KPN 36 KPN "H5'" "H5'" H 0 1 N N N Y N N 15.392 24.179 5.293 -4.998 -0.183 1.221 "H5'" KPN 37 KPN "H5'A" "H5'A" H 0 0 N N N Y N N 14.486 25.727 5.669 -3.458 -0.928 1.709 "H5'A" KPN 38 KPN "H8'" "H8'" H 0 1 N N N N N N 11.530 22.495 4.313 -1.553 -1.743 0.434 "H8'" KPN 39 KPN "H8'A" "H8'A" H 0 0 N N N N N N 12.788 21.208 4.342 -1.459 -0.638 1.826 "H8'A" KPN 40 KPN HXT H18 H 0 1 N Y N Y N Y 15.227 26.641 2.146 -5.262 -3.629 0.001 H18 KPN 41 # 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 KPN C O DOUB N N 1 KPN C "C5'" SING N N 2 KPN C OXT SING N N 3 KPN C1 N1 DOUB Y N 4 KPN C1 C2 SING Y N 5 KPN C1 H1 SING N N 6 KPN N1 C5 SING Y N 7 KPN C2 C3 DOUB Y N 8 KPN C2 "C8'" SING N N 9 KPN N2 C6 DOUB Y N 10 KPN N2 C10 SING Y N 11 KPN C3 C4 SING Y N 12 KPN C3 H3 SING N N 13 KPN C4 C5 DOUB Y N 14 KPN C4 H4 SING N N 15 KPN C5 C6 SING Y N 16 KPN C6 C7 SING Y N 17 KPN C7 C8 DOUB Y N 18 KPN C7 H7 SING N N 19 KPN C8 C9 SING Y N 20 KPN C8 H8 SING N N 21 KPN C9 C10 DOUB Y N 22 KPN C9 H9 SING N N 23 KPN N "C2'" SING N N 24 KPN N H SING N N 25 KPN N H2 SING N N 26 KPN C10 H10 SING N N 27 KPN "C2'" "C3'" SING N N 28 KPN "C2'" "H2'" SING N N 29 KPN "C2'" "H2'A" SING N N 30 KPN "C3'" "N4'" SING N N 31 KPN "C3'" "H3'" SING N N 32 KPN "C3'" "H3'A" SING N N 33 KPN "N4'" "C5'" SING N N 34 KPN "N4'" "C7'" SING N N 35 KPN "C5'" "H5'" SING N N 36 KPN "C5'" "H5'A" SING N N 37 KPN "C7'" "O7'" DOUB N N 38 KPN "C7'" "C8'" SING N N 39 KPN "C8'" "H8'" SING N N 40 KPN "C8'" "H8'A" SING N N 41 KPN OXT HXT SING N N 42 # 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 KPN SMILES ACDLabs 12.01 "O=C(O)CN(C(=O)Cc2cnc(c1ncccc1)cc2)CCN" KPN SMILES_CANONICAL CACTVS 3.370 "NCCN(CC(O)=O)C(=O)Cc1ccc(nc1)c2ccccn2" KPN SMILES CACTVS 3.370 "NCCN(CC(O)=O)C(=O)Cc1ccc(nc1)c2ccccn2" KPN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)c2ccc(cn2)CC(=O)N(CCN)CC(=O)O" KPN SMILES "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)c2ccc(cn2)CC(=O)N(CCN)CC(=O)O" KPN InChI InChI 1.03 "InChI=1S/C16H18N4O3/c17-6-8-20(11-16(22)23)15(21)9-12-4-5-14(19-10-12)13-3-1-2-7-18-13/h1-5,7,10H,6,8-9,11,17H2,(H,22,23)" KPN InChIKey InChI 1.03 AYWFQSXGKGSEHN-UHFFFAOYSA-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 KPN "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-aminoethyl)-N-(2,2'-bipyridin-5-ylacetyl)glycine" KPN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[2-azanylethyl-[2-(6-pyridin-2-ylpyridin-3-yl)ethanoyl]amino]ethanoic 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 KPN "Create component" 2010-04-20 RCSB KPN "Modify aromatic_flag" 2011-06-04 RCSB KPN "Modify descriptor" 2011-06-04 RCSB KPN "Modify backbone" 2023-11-03 PDBE #