data_9E7 # _chem_comp.id 9E7 _chem_comp.name "N~6~-(sulfanylmethyl)-L-lysine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H16 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-24 _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 192.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9E7 _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 5VK1 _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 9E7 C C1 C 0 1 N N N Y N Y 20.038 13.490 -31.009 -4.213 -0.094 0.130 C 9E7 1 9E7 S S1 S 0 1 N N N N N N 23.288 11.249 -33.236 5.214 0.775 0.314 S 9E7 2 9E7 N N1 N 0 1 N N N Y Y N 18.331 15.333 -30.423 -2.781 1.751 -0.540 N 9E7 3 9E7 CA C2 C 0 1 N N S Y N N 19.316 14.839 -31.377 -2.913 0.288 -0.530 CA 9E7 4 9E7 CB C3 C 0 1 N N N N N N 20.401 15.895 -31.561 -1.746 -0.324 0.247 CB 9E7 5 9E7 CG C4 C 0 1 N N N N N N 21.096 15.809 -32.944 -0.437 -0.041 -0.492 CG 9E7 6 9E7 CD C5 C 0 1 N N N N N N 22.421 15.027 -32.947 0.730 -0.654 0.286 CD 9E7 7 9E7 CE C6 C 0 1 N N N N N N 22.610 14.245 -34.250 2.040 -0.371 -0.453 CE 9E7 8 9E7 NZ N2 N 0 1 N N N N N N 21.631 13.107 -34.247 3.160 -0.959 0.293 NZ 9E7 9 9E7 O O1 O 0 1 N N N Y N Y 19.583 12.460 -31.531 -4.777 0.692 0.854 O 9E7 10 9E7 C1 C7 C 0 1 N N N N N N 22.225 11.798 -34.621 4.437 -0.706 -0.388 C1 9E7 11 9E7 OXT O2 O 0 1 N Y N Y N Y 19.826 13.051 -29.778 -4.746 -1.306 -0.090 O1 9E7 12 9E7 H1 H1 H 0 1 N N N N N N 23.742 10.113 -33.677 6.353 0.883 -0.393 H1 9E7 13 9E7 H2 H2 H 0 1 N Y N Y Y N 17.615 14.646 -30.296 -3.504 2.176 -1.101 H2 9E7 14 9E7 H H3 H 0 1 N N N Y Y N 18.778 15.514 -29.547 -2.788 2.121 0.399 H3 9E7 15 9E7 HA H5 H 0 1 N N N Y N N 18.822 14.691 -32.349 -2.903 -0.084 -1.555 H5 9E7 16 9E7 HB2 H6 H 0 1 N N N N N N 21.161 15.759 -30.777 -1.704 0.115 1.244 H6 9E7 17 9E7 HB3 H7 H 0 1 N N N N N N 19.944 16.890 -31.459 -1.891 -1.401 0.330 H7 9E7 18 9E7 HG2 H8 H 0 1 N N N N N N 21.301 16.833 -33.289 -0.480 -0.480 -1.488 H8 9E7 19 9E7 HG3 H9 H 0 1 N N N N N N 20.406 15.317 -33.645 -0.292 1.036 -0.575 H9 9E7 20 9E7 HD2 H10 H 0 1 N N N N N N 22.421 14.321 -32.104 0.773 -0.215 1.283 H10 9E7 21 9E7 HD3 H11 H 0 1 N N N N N N 23.254 15.736 -32.832 0.585 -1.731 0.369 H11 9E7 22 9E7 HE2 H12 H 0 1 N N N N N N 23.637 13.855 -34.307 1.997 -0.810 -1.450 H12 9E7 23 9E7 HE3 H13 H 0 1 N N N N N N 22.418 14.901 -35.112 2.184 0.706 -0.536 H13 9E7 24 9E7 HZ1 H14 H 0 1 N N N N N N 20.901 13.318 -34.897 3.017 -1.947 0.440 H14 9E7 25 9E7 H17 H17 H 0 1 N N N N N N 21.427 11.061 -34.795 4.257 -0.553 -1.452 H17 9E7 26 9E7 H18 H18 H 0 1 N N N N N N 22.828 11.908 -35.534 5.097 -1.562 -0.251 H18 9E7 27 9E7 HXT H19 H 0 1 N Y N Y N Y 19.438 12.184 -29.813 -5.581 -1.506 0.356 H19 9E7 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 9E7 C1 NZ SING N N 1 9E7 C1 S SING N N 2 9E7 CE NZ SING N N 3 9E7 CE CD SING N N 4 9E7 CD CG SING N N 5 9E7 CG CB SING N N 6 9E7 CB CA SING N N 7 9E7 O C DOUB N N 8 9E7 CA C SING N N 9 9E7 CA N SING N N 10 9E7 C OXT SING N N 11 9E7 S H1 SING N N 12 9E7 N H2 SING N N 13 9E7 N H SING N N 14 9E7 CA HA SING N N 15 9E7 CB HB2 SING N N 16 9E7 CB HB3 SING N N 17 9E7 CG HG2 SING N N 18 9E7 CG HG3 SING N N 19 9E7 CD HD2 SING N N 20 9E7 CD HD3 SING N N 21 9E7 CE HE2 SING N N 22 9E7 CE HE3 SING N N 23 9E7 NZ HZ1 SING N N 24 9E7 C1 H17 SING N N 25 9E7 C1 H18 SING N N 26 9E7 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 9E7 SMILES ACDLabs 12.01 "C(O)(C(N)CCCCNCS)=O" 9E7 InChI InChI 1.03 "InChI=1S/C7H16N2O2S/c8-6(7(10)11)3-1-2-4-9-5-12/h6,9,12H,1-5,8H2,(H,10,11)/t6-/m0/s1" 9E7 InChIKey InChI 1.03 IEEWMGZMRLQVDH-LURJTMIESA-N 9E7 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCNCS)C(O)=O" 9E7 SMILES CACTVS 3.385 "N[CH](CCCCNCS)C(O)=O" 9E7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CCNCS)C[C@@H](C(=O)O)N" 9E7 SMILES "OpenEye OEToolkits" 2.0.6 "C(CCNCS)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 9E7 "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-(sulfanylmethyl)-L-lysine" 9E7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-6-(sulfanylmethylamino)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 9E7 "Create component" 2017-04-24 RCSB 9E7 "Initial release" 2018-04-25 RCSB 9E7 "Modify backbone" 2023-11-03 PDBE #