data_4AK # _chem_comp.id 4AK _chem_comp.name N~6~-sulfo-L-lysine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-20 _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 226.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4AK _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 4YCF _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 4AK N N1 N 0 1 N N N Y Y N -1.025 -7.632 -2.659 3.725 1.783 0.181 N 4AK 1 4AK CA C1 C 0 1 N N S Y N N -2.012 -6.522 -2.585 3.658 0.345 0.470 CA 4AK 2 4AK CB C2 C 0 1 N N N N N N -1.323 -5.215 -2.177 2.467 -0.269 -0.267 CB 4AK 3 4AK C C3 C 0 1 N N N Y N Y -2.692 -6.345 -3.915 4.930 -0.319 0.010 C 4AK 4 4AK O OXT O 0 1 N N N Y N Y -2.021 -6.378 -4.955 5.634 0.225 -0.808 O 4AK 5 4AK O2 O2 O 0 1 N N N N N N -4.155 -0.073 1.769 -4.345 1.333 -0.003 O2 4AK 6 4AK O3 O3 O 0 1 N N N N N N -6.214 -1.148 1.131 -4.868 -0.785 -0.896 O3 4AK 7 4AK CG C4 C 0 1 N N N N N N -2.320 -4.061 -2.124 1.167 0.316 0.289 CG 4AK 8 4AK CD C5 C 0 1 N N N N N N -2.155 -3.228 -0.860 -0.025 -0.298 -0.448 CD 4AK 9 4AK CE C6 C 0 1 N N N N N N -3.098 -2.030 -0.857 -1.325 0.287 0.108 CE 4AK 10 4AK NZ N2 N 0 1 N N N N N N -4.054 -2.084 0.230 -2.466 -0.301 -0.597 NZ 4AK 11 4AK S1 S1 S 0 1 N N N N N N -4.862 -0.768 0.669 -3.993 -0.147 0.025 S1 4AK 12 4AK O4 O4 O 0 1 N N N N N N -4.988 0.139 -0.495 -3.906 -0.513 1.396 O4 4AK 13 4AK H H1 H 0 1 N N N Y Y N -0.579 -7.742 -1.771 4.465 2.224 0.707 H 4AK 14 4AK H2 H2 H 0 1 N Y N Y Y N -1.495 -8.480 -2.903 3.836 1.949 -0.808 H2 4AK 15 4AK HA H4 H 0 1 N N N Y N N -2.771 -6.767 -1.828 3.538 0.195 1.543 HA 4AK 16 4AK HB2 H5 H 0 1 N N N N N N -0.869 -5.343 -1.183 2.541 -0.043 -1.330 HB2 4AK 17 4AK HB3 H6 H 0 1 N N N N N N -0.538 -4.978 -2.911 2.469 -1.350 -0.124 HB3 4AK 18 4AK HG2 H8 H 0 1 N N N N N N -2.163 -3.414 -3.000 1.092 0.089 1.353 HG2 4AK 19 4AK HG3 H9 H 0 1 N N N N N N -3.340 -4.471 -2.150 1.164 1.396 0.147 HG3 4AK 20 4AK HD2 H10 H 0 1 N N N N N N -2.374 -3.858 0.015 0.049 -0.072 -1.511 HD2 4AK 21 4AK HD3 H11 H 0 1 N N N N N N -1.118 -2.867 -0.802 -0.023 -1.379 -0.305 HD3 4AK 22 4AK HE2 H12 H 0 1 N N N N N N -2.502 -1.111 -0.758 -1.400 0.060 1.172 HE2 4AK 23 4AK HE3 H13 H 0 1 N N N N N N -3.647 -2.010 -1.810 -1.327 1.368 -0.034 HE3 4AK 24 4AK HZ1 H14 H 0 1 N N N N N N -4.737 -2.769 -0.023 -2.328 -0.780 -1.429 HZ1 4AK 25 4AK OXT O5 O 0 1 N Y N Y N Y -3.913 -6.442 -4.095 5.281 -1.515 0.508 OXT 4AK 26 4AK H1 H15 H 0 1 N N N N N N -4.723 -0.023 2.529 -5.225 1.535 0.342 H1 4AK 27 4AK HXT H3 H 0 1 N Y N Y N Y -4.091 -6.525 -5.025 6.106 -1.902 0.182 HXT 4AK 28 # 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 4AK O C DOUB N N 1 4AK C CA SING N N 2 4AK N CA SING N N 3 4AK CA CB SING N N 4 4AK CB CG SING N N 5 4AK CG CD SING N N 6 4AK CD CE SING N N 7 4AK CE NZ SING N N 8 4AK O4 S1 DOUB N N 9 4AK NZ S1 SING N N 10 4AK S1 O3 DOUB N N 11 4AK S1 O2 SING N N 12 4AK N H SING N N 13 4AK N H2 SING N N 14 4AK CA HA SING N N 15 4AK CB HB2 SING N N 16 4AK CB HB3 SING N N 17 4AK CG HG2 SING N N 18 4AK CG HG3 SING N N 19 4AK CD HD2 SING N N 20 4AK CD HD3 SING N N 21 4AK CE HE2 SING N N 22 4AK CE HE3 SING N N 23 4AK NZ HZ1 SING N N 24 4AK C OXT SING N N 25 4AK O2 H1 SING N N 26 4AK OXT HXT SING N N 27 # 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 4AK SMILES ACDLabs 12.01 "O=S(=O)(O)NCCCCC(C(=O)O)N" 4AK InChI InChI 1.03 "InChI=1S/C6H14N2O5S/c7-5(6(9)10)3-1-2-4-8-14(11,12)13/h5,8H,1-4,7H2,(H,9,10)(H,11,12,13)/t5-/m0/s1" 4AK InChIKey InChI 1.03 DROHJWVHGIXSPP-YFKPBYRVSA-N 4AK SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCN[S](O)(=O)=O)C(O)=O" 4AK SMILES CACTVS 3.385 "N[CH](CCCCN[S](O)(=O)=O)C(O)=O" 4AK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(CCNS(=O)(=O)O)C[C@@H](C(=O)O)N" 4AK SMILES "OpenEye OEToolkits" 1.9.2 "C(CCNS(=O)(=O)O)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 4AK "SYSTEMATIC NAME" ACDLabs 12.01 N~6~-sulfo-L-lysine 4AK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-6-(sulfoamino)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 4AK "Create component" 2015-02-20 RCSB 4AK "Initial release" 2015-07-15 RCSB 4AK "Modify backbone" 2023-11-03 PDBE #