data_LLY # _chem_comp.id LLY _chem_comp.name "NZ-(DICARBOXYMETHYL)LYSINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H16 N2 O6" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 248.233 _chem_comp.one_letter_code K _chem_comp.three_letter_code LLY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1UCW _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 LLY N N N 0 1 N N N 29.341 -0.283 21.228 0.289 -2.023 -2.679 N LLY 1 LLY CA CA C 0 1 N N S 29.924 0.694 22.135 0.069 -0.599 -2.676 CA LLY 2 LLY CB CB C 0 1 N N N 29.389 2.069 21.743 1.082 0.147 -1.805 CB LLY 3 LLY CG CG C 0 1 N N N 30.384 3.195 21.744 1.029 -0.210 -0.314 CG LLY 4 LLY CD CD C 0 1 N N N 29.931 4.375 20.866 2.018 0.595 0.536 CD LLY 5 LLY CE CE C 0 1 N N N 30.663 5.607 21.345 2.002 0.192 2.012 CE LLY 6 LLY NZ NZ N 0 1 N N N 30.744 6.726 20.411 2.977 0.944 2.792 NZ LLY 7 LLY CH CH C 0 1 N N N 31.720 7.748 20.768 2.936 0.551 4.194 CH LLY 8 LLY C1 C1 C 0 1 N N N 33.026 7.595 19.954 1.539 0.828 4.706 C1 LLY 9 LLY O1 O1 O 0 1 N N N 33.357 6.220 19.799 0.982 1.916 4.726 O1 LLY 10 LLY O2 O2 O 0 1 N N N ? ? ? 0.971 -0.303 5.202 O2 LLY 11 LLY C2 C2 C 0 1 N N N 31.171 9.187 20.621 4.046 1.309 4.891 C2 LLY 12 LLY O3 O3 O 0 1 N N N 29.776 9.211 20.378 3.896 2.104 5.809 O3 LLY 13 LLY O4 O4 O 0 1 N N N ? ? ? 5.268 1.015 4.371 O4 LLY 14 LLY C C C 0 1 N N N 29.613 0.379 23.603 0.184 -0.144 -4.118 C LLY 15 LLY O O O 0 1 N N N 28.447 0.244 23.971 0.958 -0.607 -4.946 O LLY 16 LLY OXT OXT O 0 1 N Y N 30.655 0.217 24.425 -0.649 0.895 -4.389 OXT LLY 17 LLY H 1HN H 0 1 N N N 29.698 -1.201 21.489 -0.424 -2.627 -3.053 H LLY 18 LLY H2 2HN H 0 1 N Y N 29.504 -0.059 20.246 1.044 -2.402 -2.131 H2 LLY 19 LLY HA HA H 0 1 N N N 31.035 0.666 22.045 -0.960 -0.449 -2.337 HA LLY 20 LLY HB2 1HB H 0 1 N N N 28.889 2.009 20.748 2.097 -0.060 -2.169 HB2 LLY 21 LLY HB3 2HB H 0 1 N N N 28.520 2.333 22.390 0.936 1.229 -1.918 HB3 LLY 22 LLY HG2 1HG H 0 1 N N N 30.611 3.530 22.782 1.260 -1.278 -0.214 HG2 LLY 23 LLY HG3 2HG H 0 1 N N N 31.397 2.837 21.446 0.008 -0.075 0.061 HG3 LLY 24 LLY HD2 1HD H 0 1 N N N 30.069 4.183 19.776 1.804 1.666 0.452 HD2 LLY 25 LLY HD3 2HD H 0 1 N N N 28.823 4.505 20.851 3.033 0.443 0.148 HD3 LLY 26 LLY HE2 1HE H 0 1 N N N 30.220 5.954 22.307 1.003 0.351 2.433 HE2 LLY 27 LLY HE3 2HE H 0 1 N N N 31.688 5.325 21.681 2.226 -0.877 2.096 HE3 LLY 28 LLY HZ HNZ H 0 1 N N N 29.823 7.145 20.281 3.910 0.767 2.421 HZ LLY 29 LLY HH HH H 0 1 N N N 31.944 7.585 21.848 3.120 -0.523 4.322 HH LLY 30 LLY HO2 HO2 H 0 1 N N N 0.802 -0.094 -0.500 0.077 -0.132 5.568 HO2 LLY 31 LLY HO4 HO4 H 0 1 N N N -0.337 0.883 -0.090 6.021 1.488 4.787 HO4 LLY 32 LLY HXT HXT H 0 1 N Y N 30.462 0.021 25.334 -0.589 1.253 -5.301 HXT LLY 33 # 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 LLY N CA SING N N 1 LLY N H SING N N 2 LLY N H2 SING N N 3 LLY CA CB SING N N 4 LLY CA C SING N N 5 LLY CA HA SING N N 6 LLY CB CG SING N N 7 LLY CB HB2 SING N N 8 LLY CB HB3 SING N N 9 LLY CG CD SING N N 10 LLY CG HG2 SING N N 11 LLY CG HG3 SING N N 12 LLY CD CE SING N N 13 LLY CD HD2 SING N N 14 LLY CD HD3 SING N N 15 LLY CE NZ SING N N 16 LLY CE HE2 SING N N 17 LLY CE HE3 SING N N 18 LLY NZ CH SING N N 19 LLY NZ HZ SING N N 20 LLY CH C1 SING N N 21 LLY CH C2 SING N N 22 LLY CH HH SING N N 23 LLY C1 O1 DOUB N N 24 LLY C1 O2 SING N N 25 LLY O2 HO2 SING N N 26 LLY C2 O3 DOUB N N 27 LLY C2 O4 SING N N 28 LLY O4 HO4 SING N N 29 LLY C O DOUB N N 30 LLY C OXT SING N N 31 LLY OXT HXT SING N N 32 # 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 LLY SMILES ACDLabs 10.04 "O=C(O)C(C(=O)O)NCCCCC(N)C(=O)O" LLY SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCCNC(C(O)=O)C(O)=O)C(O)=O" LLY SMILES CACTVS 3.341 "N[CH](CCCCNC(C(O)=O)C(O)=O)C(O)=O" LLY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCNC(C(=O)O)C(=O)O)C[C@@H](C(=O)O)N" LLY SMILES "OpenEye OEToolkits" 1.5.0 "C(CCNC(C(=O)O)C(=O)O)CC(C(=O)O)N" LLY InChI InChI 1.03 "InChI=1S/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1" LLY InChIKey InChI 1.03 XINFXVVRMYBFMI-YFKPBYRVSA-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 LLY "SYSTEMATIC NAME" ACDLabs 10.04 "{[(5S)-5-amino-5-carboxypentyl]amino}propanedioic acid" LLY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(5S)-5-amino-6-hydroxy-6-oxo-hexyl]amino]propanedioic 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 LLY "Create component" 1999-07-08 RCSB LLY "Modify descriptor" 2011-06-04 RCSB #