data_NMK # _chem_comp.id NMK _chem_comp.name "N-methyl Lysine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H17 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-10-10 _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 161.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NMK _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 6HVC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 NMK N N1 N 0 1 N N N Y Y N -0.414 3.868 -1.513 -1.334 1.422 0.391 N NMK 1 NMK CA C1 C 0 1 N N S Y N N 1.092 3.786 -1.535 -1.211 0.128 -0.294 CA NMK 2 NMK CB C2 C 0 1 N N N N N N 1.724 5.136 -1.072 0.068 -0.574 0.168 CB NMK 3 NMK CG C3 C 0 1 N N N N N N 1.390 6.412 -1.896 1.286 0.238 -0.278 CG NMK 4 NMK CD C4 C 0 1 N N N N N N 2.339 6.761 -3.070 2.564 -0.464 0.185 CD NMK 5 NMK CE C5 C 0 1 N N N N N N 2.464 5.785 -4.256 3.782 0.348 -0.261 CE NMK 6 NMK NZ N2 N 1 1 N N N N N N 1.179 5.594 -4.965 5.009 -0.327 0.183 NZ NMK 7 NMK C C6 C 0 1 N N N Y N Y 1.657 2.497 -0.831 -2.404 -0.731 0.037 C NMK 8 NMK O O1 O 0 1 N N N Y N Y 2.638 2.573 -0.085 -2.999 -0.564 1.075 O NMK 9 NMK CN C7 C 0 1 N N N N N N -1.130 3.977 -0.210 -2.134 2.364 -0.402 CN NMK 10 NMK OXT O2 O 0 1 N Y N Y N Y 1.051 1.309 -1.071 -2.805 -1.681 -0.822 OXT NMK 11 NMK H H1 H 0 1 N Y N Y Y N -0.668 4.671 -2.051 -1.722 1.306 1.315 H NMK 12 NMK HA H3 H 0 1 N N N Y N N 1.372 3.682 -2.594 -1.167 0.290 -1.371 HA NMK 13 NMK HB2 H4 H 0 1 N N N N N N 2.817 5.010 -1.090 0.064 -0.656 1.255 HB2 NMK 14 NMK HB3 H5 H 0 1 N N N N N N 1.393 5.316 -0.039 0.114 -1.570 -0.271 HB3 NMK 15 NMK HG2 H6 H 0 1 N N N N N N 1.393 7.265 -1.202 1.289 0.320 -1.364 HG2 NMK 16 NMK HG3 H7 H 0 1 N N N N N N 0.380 6.283 -2.313 1.239 1.234 0.162 HG3 NMK 17 NMK HD2 H8 H 0 1 N N N N N N 3.346 6.879 -2.644 2.560 -0.547 1.272 HD2 NMK 18 NMK HD3 H9 H 0 1 N N N N N N 2.000 7.723 -3.481 2.610 -1.461 -0.255 HD3 NMK 19 NMK HE2 H10 H 0 1 N N N N N N 2.807 4.811 -3.878 3.785 0.430 -1.348 HE2 NMK 20 NMK HE3 H11 H 0 1 N N N N N N 3.204 6.184 -4.966 3.735 1.344 0.179 HE3 NMK 21 NMK HZ1 H12 H 0 1 N N N N N N 1.308 4.955 -5.724 5.005 -0.403 1.189 HZ1 NMK 22 NMK HZ3 H13 H 0 1 N N N N N N 0.500 5.225 -4.330 5.052 -1.249 -0.224 HZ3 NMK 23 NMK HM1 H15 H 0 1 N N N N N N -2.214 4.025 -0.390 -1.615 2.587 -1.334 HM1 NMK 24 NMK HM2 H16 H 0 1 N N N N N N -0.900 3.097 0.409 -3.104 1.919 -0.624 HM2 NMK 25 NMK HM3 H17 H 0 1 N N N N N N -0.804 4.889 0.312 -2.278 3.285 0.163 HM3 NMK 26 NMK HXT H18 H 0 1 N Y N Y N Y 1.498 0.622 -0.591 -3.575 -2.207 -0.566 HXT NMK 27 NMK HZ2 HZ2 H 0 1 N N N N N N 0.860 6.473 -5.320 5.812 0.209 -0.111 HZ2 NMK 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 NMK NZ CE SING N N 1 NMK CE CD SING N N 2 NMK CD CG SING N N 3 NMK CG CB SING N N 4 NMK CA N SING N N 5 NMK CA CB SING N N 6 NMK CA C SING N N 7 NMK N CN SING N N 8 NMK C O DOUB N N 9 NMK C OXT SING N N 10 NMK N H SING N N 11 NMK CA HA SING N N 12 NMK CB HB2 SING N N 13 NMK CB HB3 SING N N 14 NMK CG HG2 SING N N 15 NMK CG HG3 SING N N 16 NMK CD HD2 SING N N 17 NMK CD HD3 SING N N 18 NMK CE HE2 SING N N 19 NMK CE HE3 SING N N 20 NMK NZ HZ1 SING N N 21 NMK NZ HZ3 SING N N 22 NMK CN HM1 SING N N 23 NMK CN HM2 SING N N 24 NMK CN HM3 SING N N 25 NMK OXT HXT SING N N 26 NMK NZ HZ2 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 NMK InChI InChI 1.03 "InChI=1S/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1" NMK InChIKey InChI 1.03 OLYPWXRMOFUVGH-LURJTMIESA-O NMK SMILES_CANONICAL CACTVS 3.385 "CN[C@@H](CCCC[NH3+])C(O)=O" NMK SMILES CACTVS 3.385 "CN[CH](CCCC[NH3+])C(O)=O" NMK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN[C@@H](CCCC[NH3+])C(=O)O" NMK SMILES "OpenEye OEToolkits" 2.0.6 "CNC(CCCC[NH3+])C(=O)O" # _pdbx_chem_comp_identifier.comp_id NMK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(5~{S})-5-(methylamino)-6-oxidanyl-6-oxidanylidene-hexyl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NMK "Create component" 2018-10-10 EBI NMK "Other modification" 2018-10-13 EBI NMK "Initial release" 2019-01-16 RCSB NMK "Modify backbone" 2023-11-03 PDBE #