data_Q3P # _chem_comp.id Q3P _chem_comp.name N~6~-glycyl-L-lysine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-16 _chem_comp.pdbx_modified_date 2019-10-18 _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 203.239 _chem_comp.one_letter_code K _chem_comp.three_letter_code Q3P _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 6UC1 _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 Q3P C1 C1 C 0 1 N N N -5.994 -54.304 245.576 -4.052 0.030 -0.023 C1 Q3P 1 Q3P C4 C2 C 0 1 N N N -5.774 -53.002 246.318 -5.246 0.798 0.484 C4 Q3P 2 Q3P N N1 N 0 1 N N N -9.937 -59.599 242.779 3.384 -1.766 0.267 N Q3P 3 Q3P CA C3 C 0 1 N N S -10.807 -59.045 243.869 3.348 -0.442 -0.368 CA Q3P 4 Q3P C C4 C 0 1 N N N -12.166 -58.696 243.334 4.609 0.311 -0.031 C Q3P 5 Q3P O O1 O 0 1 N N N -12.378 -58.741 242.088 5.273 -0.018 0.924 O Q3P 6 Q3P CB C5 C 0 1 N N N -10.207 -57.819 244.505 2.136 0.337 0.147 CB Q3P 7 Q3P CG C6 C 0 1 N N N -8.854 -58.146 245.148 0.851 -0.362 -0.303 CG Q3P 8 Q3P CD C7 C 0 1 N N N -8.236 -56.884 245.795 -0.361 0.417 0.211 CD Q3P 9 Q3P CE C8 C 0 1 N N N -7.588 -55.951 244.769 -1.645 -0.283 -0.239 CE Q3P 10 Q3P NZ N2 N 0 1 N N N -7.265 -54.627 245.291 -2.806 0.463 0.254 NZ Q3P 11 Q3P N5 N3 N 0 1 N N N -6.798 -52.760 247.384 -6.479 0.126 0.052 N5 Q3P 12 Q3P O2 O2 O 0 1 N N N -5.027 -55.004 245.265 -4.212 -0.980 -0.674 O2 Q3P 13 Q3P OXT O3 O 0 1 N Y N -13.091 -58.330 244.216 4.995 1.348 -0.791 O1 Q3P 14 Q3P H4 H1 H 0 1 N N N -4.779 -53.028 246.786 -5.216 0.839 1.573 H4 Q3P 15 Q3P H41 H2 H 0 1 N N N -5.817 -52.174 245.595 -5.224 1.811 0.082 H41 Q3P 16 Q3P H2 H3 H 0 1 N N N -9.037 -59.826 243.153 3.454 -1.684 1.271 H2 Q3P 17 Q3P H1 H4 H 0 1 N N N -10.359 -60.424 242.403 2.579 -2.315 0.004 H1 Q3P 18 Q3P HA H6 H 0 1 N N N -10.926 -59.815 244.645 3.273 -0.559 -1.449 HA Q3P 19 Q3P HB3 H7 H 0 1 N N N -10.063 -57.047 243.735 2.165 0.378 1.235 HB3 Q3P 20 Q3P HB2 H8 H 0 1 N N N -10.892 -57.442 245.279 2.158 1.350 -0.256 HB2 Q3P 21 Q3P HG3 H9 H 0 1 N N N -8.998 -58.914 245.922 0.822 -0.403 -1.392 HG3 Q3P 22 Q3P HG2 H10 H 0 1 N N N -8.170 -58.527 244.376 0.830 -1.375 0.099 HG2 Q3P 23 Q3P HD3 H11 H 0 1 N N N -7.469 -57.199 246.518 -0.331 0.458 1.300 HD3 Q3P 24 Q3P HD2 H12 H 0 1 N N N -9.030 -56.333 246.320 -0.339 1.430 -0.191 HD2 Q3P 25 Q3P HE3 H13 H 0 1 N N N -8.282 -55.830 243.925 -1.674 -0.323 -1.328 HE3 Q3P 26 Q3P HE2 H14 H 0 1 N N N -6.658 -56.419 244.415 -1.667 -1.296 0.163 HE2 Q3P 27 Q3P HZ3 H15 H 0 1 N N N -7.994 -53.958 245.437 -2.677 1.269 0.778 HZ3 Q3P 28 Q3P HN5 H16 H 0 1 N N N -6.606 -51.891 247.840 -6.493 -0.835 0.358 HN5 Q3P 29 Q3P HN51 H17 H 0 0 N N N -7.708 -52.726 246.970 -7.294 0.622 0.379 HN51 Q3P 30 Q3P HXT H19 H 0 1 N N N -13.898 -58.120 243.761 5.811 1.800 -0.536 H5 Q3P 31 # # 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 Q3P O C DOUB N N 1 Q3P N CA SING N N 2 Q3P C CA SING N N 3 Q3P CA CB SING N N 4 Q3P CB CG SING N N 5 Q3P CE NZ SING N N 6 Q3P CE CD SING N N 7 Q3P CG CD SING N N 8 Q3P O2 C1 DOUB N N 9 Q3P NZ C1 SING N N 10 Q3P C1 C4 SING N N 11 Q3P C4 N5 SING N N 12 Q3P C OXT SING N N 13 Q3P C4 H4 SING N N 14 Q3P C4 H41 SING N N 15 Q3P N H2 SING N N 16 Q3P N H1 SING N N 17 Q3P CA HA SING N N 18 Q3P CB HB3 SING N N 19 Q3P CB HB2 SING N N 20 Q3P CG HG3 SING N N 21 Q3P CG HG2 SING N N 22 Q3P CD HD3 SING N N 23 Q3P CD HD2 SING N N 24 Q3P CE HE3 SING N N 25 Q3P CE HE2 SING N N 26 Q3P NZ HZ3 SING N N 27 Q3P N5 HN5 SING N N 28 Q3P N5 HN51 SING N N 29 Q3P OXT HXT SING N N 30 # # 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 Q3P SMILES ACDLabs 12.01 "C(CN)(NCCCCC(N)C(O)=O)=O" Q3P InChI InChI 1.03 "InChI=1S/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1" Q3P InChIKey InChI 1.03 YOYBPHLYMUAKGZ-LURJTMIESA-N Q3P SMILES_CANONICAL CACTVS 3.385 "NCC(=O)NCCCC[C@H](N)C(O)=O" Q3P SMILES CACTVS 3.385 "NCC(=O)NCCCC[CH](N)C(O)=O" Q3P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CCNC(=O)CN)C[C@@H](C(=O)O)N" Q3P SMILES "OpenEye OEToolkits" 2.0.7 "C(CCNC(=O)CN)CC(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 Q3P "SYSTEMATIC NAME" ACDLabs 12.01 N~6~-glycyl-L-lysine Q3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-6-(2-azanylethanoylamino)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 Q3P "Create component" 2019-09-16 RCSB Q3P "Initial release" 2019-10-23 RCSB ##