data_XX1 # _chem_comp.id XX1 _chem_comp.name N~6~-7H-PURIN-6-YL-L-LYSINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H16 N6 O2" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-26 _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 264.284 _chem_comp.one_letter_code K _chem_comp.three_letter_code XX1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 XX1 O O O 0 1 N N N Y N Y -19.366 -9.665 19.126 -6.733 -0.519 0.855 O XX1 1 XX1 C C C 0 1 N N N Y N Y -19.359 -8.821 18.221 -6.078 -0.385 -0.151 C XX1 2 XX1 CA CA C 0 1 N N S Y N N -20.618 -8.541 17.412 -4.855 0.495 -0.142 CA XX1 3 XX1 N N N 0 1 N N N Y Y N -20.305 -7.737 16.218 -4.929 1.425 0.992 N XX1 4 XX1 CB CB C 0 1 N N N N N N -21.418 -9.819 17.098 -3.602 -0.374 -0.009 CB XX1 5 XX1 CG CG C 0 1 N N N N N N -20.680 -11.058 16.554 -2.356 0.507 -0.125 CG XX1 6 XX1 CD CD C 0 1 N N N N N N -21.674 -12.035 15.913 -1.104 -0.362 0.008 CD XX1 7 XX1 CE CE C 0 1 N N N N N N -21.320 -13.525 16.001 0.142 0.518 -0.108 CE XX1 8 XX1 NZ NZ N 0 1 N N N N N N -20.624 -13.859 14.759 1.341 -0.313 0.020 NZ XX1 9 XX1 C6 C6 C 0 1 Y N N N N N -20.624 -15.055 14.076 2.598 0.267 -0.053 C6 XX1 10 XX1 C5 C5 C 0 1 Y N N N N N -21.320 -16.221 14.435 3.751 -0.512 0.061 C5 XX1 11 XX1 N7 N7 N 0 1 Y N N N N N -22.149 -16.603 15.431 4.013 -1.853 0.248 N7 XX1 12 XX1 C8 C8 C 0 1 Y N N N N N -22.513 -17.898 15.228 5.357 -1.997 0.275 C8 XX1 13 XX1 N1 N1 N 0 1 Y N N N N N -19.875 -15.114 12.939 2.732 1.577 -0.239 N1 XX1 14 XX1 C2 C2 C 0 1 Y N N N N N -19.784 -16.224 12.173 3.926 2.137 -0.310 C2 XX1 15 XX1 N3 N3 N 0 1 Y N N N N N -20.437 -17.349 12.502 5.039 1.446 -0.204 N3 XX1 16 XX1 C4 C4 C 0 1 Y N N N N N -21.194 -17.337 13.622 5.002 0.122 -0.020 C4 XX1 17 XX1 N9 N9 N 0 1 Y N N N N N -21.925 -18.359 14.101 5.935 -0.839 0.118 N9 XX1 18 XX1 OXT OXT O 0 1 N Y N Y N Y -18.285 -8.092 17.919 -6.436 -1.025 -1.276 OXT XX1 19 XX1 HXT HXT H 0 1 N Y N Y N Y -17.568 -8.329 18.496 -7.226 -1.582 -1.231 HXT XX1 20 XX1 HA HA H 0 1 N N N Y N N -21.291 -7.936 18.037 -4.807 1.060 -1.073 HA XX1 21 XX1 H 1HN H 0 1 N N N Y Y N -20.234 -6.773 16.474 -4.974 0.925 1.867 H XX1 22 XX1 H2 2HN H 0 1 N Y N Y Y N -19.436 -8.043 15.829 -4.152 2.069 0.983 H2 XX1 23 XX1 HB2 1HB H 0 1 N N N N N N -21.887 -10.129 18.043 -3.607 -0.871 0.961 HB2 XX1 24 XX1 HB3 2HB H 0 1 N N N N N N -22.082 -9.521 16.273 -3.593 -1.122 -0.801 HB3 XX1 25 XX1 HG2 1HG H 0 1 N N N N N N -19.949 -10.739 15.797 -2.352 1.004 -1.095 HG2 XX1 26 XX1 HG3 2HG H 0 1 N N N N N N -20.169 -11.564 17.387 -2.365 1.255 0.667 HG3 XX1 27 XX1 HD2 1HD H 0 1 N N N N N N -22.639 -11.899 16.423 -1.108 -0.859 0.978 HD2 XX1 28 XX1 HD3 2HD H 0 1 N N N N N N -21.676 -11.794 14.840 -1.095 -1.111 -0.784 HD3 XX1 29 XX1 HE2 1HE H 0 1 N N N N N N -20.672 -13.716 16.869 0.147 1.016 -1.078 HE2 XX1 30 XX1 HE3 2HE H 0 1 N N N N N N -22.223 -14.141 16.128 0.133 1.267 0.684 HE3 XX1 31 XX1 HZ HNZ H 0 1 N N N N N N -20.999 -13.210 14.097 1.256 -1.270 0.156 HZ XX1 32 XX1 HN7 HN7 H 0 1 N N N N N N -22.446 -16.028 16.193 3.356 -2.560 0.343 HN7 XX1 33 XX1 H8 H8 H 0 1 N N N N N N -23.170 -18.469 15.868 5.877 -2.934 0.408 H8 XX1 34 XX1 HC2 H2 H 0 1 N N N N N N -19.175 -16.205 11.281 3.991 3.204 -0.462 HC2 XX1 35 # 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 XX1 O C DOUB N N 1 XX1 C CA SING N N 2 XX1 C OXT SING N N 3 XX1 CA N SING N N 4 XX1 CA CB SING N N 5 XX1 CA HA SING N N 6 XX1 N H SING N N 7 XX1 N H2 SING N N 8 XX1 CB CG SING N N 9 XX1 CB HB2 SING N N 10 XX1 CB HB3 SING N N 11 XX1 CG CD SING N N 12 XX1 CG HG2 SING N N 13 XX1 CG HG3 SING N N 14 XX1 CD CE SING N N 15 XX1 CD HD2 SING N N 16 XX1 CD HD3 SING N N 17 XX1 CE NZ SING N N 18 XX1 CE HE2 SING N N 19 XX1 CE HE3 SING N N 20 XX1 NZ C6 SING N N 21 XX1 NZ HZ SING N N 22 XX1 C6 N1 DOUB Y N 23 XX1 C6 C5 SING Y N 24 XX1 C5 C4 DOUB Y N 25 XX1 C5 N7 SING Y N 26 XX1 N7 C8 SING Y N 27 XX1 N7 HN7 SING N N 28 XX1 C8 N9 DOUB Y N 29 XX1 C8 H8 SING N N 30 XX1 N1 C2 SING Y N 31 XX1 C2 N3 DOUB Y N 32 XX1 C2 HC2 SING N N 33 XX1 N3 C4 SING Y N 34 XX1 C4 N9 SING Y N 35 XX1 OXT HXT SING N N 36 # 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 XX1 SMILES ACDLabs 10.04 "O=C(O)C(N)CCCCNc1ncnc2ncnc12" XX1 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCCNc1ncnc2nc[nH]c12)C(O)=O" XX1 SMILES CACTVS 3.341 "N[CH](CCCCNc1ncnc2nc[nH]c12)C(O)=O" XX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)ncnc2NCCCC[C@@H](C(=O)O)N" XX1 SMILES "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)ncnc2NCCCCC(C(=O)O)N" XX1 InChI InChI 1.03 "InChI=1S/C11H16N6O2/c12-7(11(18)19)3-1-2-4-13-9-8-10(15-5-14-8)17-6-16-9/h5-7H,1-4,12H2,(H,18,19)(H2,13,14,15,16,17)/t7-/m0/s1" XX1 InChIKey InChI 1.03 YILGCMSDZVYLCZ-ZETCQYMHSA-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 XX1 "SYSTEMATIC NAME" ACDLabs 10.04 N~6~-7H-purin-6-yl-L-lysine XX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-(7H-purin-6-ylamino)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 XX1 "Create component" 2007-04-26 RCSB XX1 "Modify descriptor" 2011-06-04 RCSB XX1 "Modify backbone" 2023-11-03 PDBE #