data_KFP # _chem_comp.id KFP _chem_comp.name "N~6~-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-D-lysine" _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H19 N7 O3" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-25 _chem_comp.pdbx_modified_date 2013-04-19 _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 321.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KFP _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 4IIQ _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 KFP O O O 0 1 N N N 10.437 -11.019 38.187 8.231 0.297 -1.366 O KFP 1 KFP C C C 0 1 N N N 11.530 -11.529 37.917 7.563 0.857 -0.529 C KFP 2 KFP CA CA C 0 1 N N R 12.377 -10.830 36.823 6.561 0.076 0.282 CA KFP 3 KFP N N N 0 1 N N N 11.916 -11.211 35.442 6.900 -1.352 0.234 N KFP 4 KFP CB CB C 0 1 N N N 13.931 -10.803 36.971 5.161 0.288 -0.296 CB KFP 5 KFP CAI CAI C 0 1 N N N 14.249 -10.073 38.290 4.130 -0.403 0.599 CAI KFP 6 KFP CAH CAH C 0 1 N N N 15.766 -9.783 38.428 2.729 -0.191 0.021 CAH KFP 7 KFP CAJ CAJ C 0 1 N N N 16.137 -8.980 39.707 1.698 -0.881 0.916 CAJ KFP 8 KFP NAL NAL N 0 1 N N N 17.560 -8.539 39.673 0.353 -0.678 0.361 NAL KFP 9 KFP CAF CAF C 0 1 N N N 18.627 -9.243 39.241 -0.665 -1.329 1.196 CAF KFP 10 KFP C6 C6 C 0 1 Y N N 19.819 -8.524 39.349 -2.028 -1.099 0.597 C6 KFP 11 KFP N5 N5 N 0 1 Y N N 20.951 -8.978 38.779 -2.684 0.011 0.871 N5 KFP 12 KFP C4A C4A C 0 1 Y N N 22.095 -8.261 38.829 -3.884 0.211 0.342 C4A KFP 13 KFP C4 C4 C 0 1 N N N 23.273 -8.759 38.267 -4.659 1.433 0.615 C4 KFP 14 KFP O4 O4 O 0 1 N N N 23.310 -9.861 37.716 -4.223 2.308 1.339 O4 KFP 15 KFP N3 N3 N 0 1 N N N 24.442 -7.981 38.338 -5.873 1.547 0.029 N3 KFP 16 KFP C2 C2 C 0 1 N N N 24.409 -6.723 38.966 -6.345 0.557 -0.781 C2 KFP 17 KFP N2 N2 N 0 1 N N N 25.514 -5.971 39.036 -7.580 0.714 -1.354 N2 KFP 18 KFP N1 N1 N 0 1 N N N 23.254 -6.278 39.498 -5.673 -0.539 -1.038 N1 KFP 19 KFP C8A C8A C 0 1 Y N N 22.120 -7.006 39.444 -4.455 -0.762 -0.512 C8A KFP 20 KFP N8 N8 N 0 1 Y N N 20.994 -6.516 39.988 -3.776 -1.879 -0.777 N8 KFP 21 KFP C7 C7 C 0 1 Y N N 19.807 -7.254 39.925 -2.582 -2.058 -0.246 C7 KFP 22 KFP H2 H2 H 0 1 N N N 12.093 -9.771 36.915 6.583 0.421 1.316 H2 KFP 23 KFP H3 H3 H 0 1 N N N 10.916 -11.210 35.412 6.281 -1.890 0.822 H3 KFP 24 KFP H4 H4 H 0 1 N Y N 12.270 -10.552 34.779 6.886 -1.696 -0.715 H4 KFP 25 KFP H6 H6 H 0 1 N N N 14.325 -11.830 37.004 4.944 1.355 -0.343 H6 KFP 26 KFP H7 H7 H 0 1 N N N 14.381 -10.265 36.124 5.113 -0.137 -1.299 H7 KFP 27 KFP H8 H8 H 0 1 N N N 13.700 -9.120 38.313 4.346 -1.470 0.646 H8 KFP 28 KFP H9 H9 H 0 1 N N N 13.927 -10.702 39.133 4.177 0.022 1.602 H9 KFP 29 KFP H10 H10 H 0 1 N N N 16.302 -10.743 38.454 2.513 0.877 -0.026 H10 KFP 30 KFP H11 H11 H 0 1 N N N 16.090 -9.206 37.550 2.682 -0.615 -0.982 H11 KFP 31 KFP H12 H12 H 0 1 N N N 15.488 -8.094 39.775 1.914 -1.949 0.963 H12 KFP 32 KFP H13 H13 H 0 1 N N N 15.980 -9.618 40.589 1.745 -0.457 1.919 H13 KFP 33 KFP H14 H14 H 0 1 N N N 17.777 -8.302 40.620 0.302 -1.005 -0.592 H14 KFP 34 KFP H16 H16 H 0 1 N N N 18.470 -9.510 38.186 -0.465 -2.399 1.245 H16 KFP 35 KFP H17 H17 H 0 1 N N N 18.712 -10.160 39.842 -0.634 -0.907 2.201 H17 KFP 36 KFP H18 H18 H 0 1 N N N 25.295 -8.321 37.943 -6.411 2.338 0.186 H18 KFP 37 KFP H19 H19 H 0 1 N N N 25.483 -5.077 39.484 -8.097 1.516 -1.179 H19 KFP 38 KFP H20 H20 H 0 1 N N N 26.370 -6.303 38.641 -7.937 0.024 -1.934 H20 KFP 39 KFP H21 H21 H 0 1 N N N 18.889 -6.844 40.319 -2.030 -2.960 -0.464 H21 KFP 40 KFP OXT OXT O 0 1 N Y N ? ? ? 7.717 2.174 -0.318 OXT KFP 41 KFP HXT HXT H 0 1 N Y N ? ? ? 8.374 2.631 -0.860 HXT KFP 42 # 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 KFP N CA SING N N 1 KFP CA CB SING N N 2 KFP CA C SING N N 3 KFP CB CAI SING N N 4 KFP O4 C4 DOUB N N 5 KFP C O DOUB N N 6 KFP C4 N3 SING N N 7 KFP C4 C4A SING N N 8 KFP CAI CAH SING N N 9 KFP N3 C2 SING N N 10 KFP CAH CAJ SING N N 11 KFP N5 C4A DOUB Y N 12 KFP N5 C6 SING Y N 13 KFP C4A C8A SING Y N 14 KFP C2 N2 SING N N 15 KFP C2 N1 DOUB N N 16 KFP CAF C6 SING N N 17 KFP CAF NAL SING N N 18 KFP C6 C7 DOUB Y N 19 KFP C8A N1 SING N N 20 KFP C8A N8 DOUB Y N 21 KFP NAL CAJ SING N N 22 KFP C7 N8 SING Y N 23 KFP CA H2 SING N N 24 KFP N H3 SING N N 25 KFP N H4 SING N N 26 KFP CB H6 SING N N 27 KFP CB H7 SING N N 28 KFP CAI H8 SING N N 29 KFP CAI H9 SING N N 30 KFP CAH H10 SING N N 31 KFP CAH H11 SING N N 32 KFP CAJ H12 SING N N 33 KFP CAJ H13 SING N N 34 KFP NAL H14 SING N N 35 KFP CAF H16 SING N N 36 KFP CAF H17 SING N N 37 KFP N3 H18 SING N N 38 KFP N2 H19 SING N N 39 KFP N2 H20 SING N N 40 KFP C7 H21 SING N N 41 KFP C OXT SING N N 42 KFP OXT HXT SING N N 43 # 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 KFP SMILES ACDLabs 12.01 "O=C(O)C(N)CCCCNCc2nc1c(N=C(N)NC1=O)nc2" KFP InChI InChI 1.03 "InChI=1S/C13H19N7O3/c14-8(12(22)23)3-1-2-4-16-5-7-6-17-10-9(18-7)11(21)20-13(15)19-10/h6,8,16H,1-5,14H2,(H,22,23)(H3,15,17,19,20,21)/t8-/m1/s1" KFP InChIKey InChI 1.03 VSWOPALBOJUOOW-MRVPVSSYSA-N KFP SMILES_CANONICAL CACTVS 3.370 "N[C@H](CCCCNCc1cnc2N=C(N)NC(=O)c2n1)C(O)=O" KFP SMILES CACTVS 3.370 "N[CH](CCCCNCc1cnc2N=C(N)NC(=O)c2n1)C(O)=O" KFP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(nc2c(n1)N=C(NC2=O)N)CNCCCC[C@H](C(=O)O)N" KFP SMILES "OpenEye OEToolkits" 1.7.6 "c1c(nc2c(n1)N=C(NC2=O)N)CNCCCCC(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 KFP "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-D-lysine" KFP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-azanyl-6-[(2-azanyl-4-oxidanylidene-3H-pteridin-6-yl)methylamino]hexanoic 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 KFP "Create component" 2013-03-25 RCSB KFP "Initial release" 2013-04-24 RCSB #