data_MKD # _chem_comp.id MKD _chem_comp.name "(2S)-2-amino-2-methyloctanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H19 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-01 _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 173.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MKD _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 4N84 _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 MKD O O O 0 1 N N N Y N Y 37.430 -4.826 11.908 -2.955 -1.643 -0.174 O MKD 1 MKD C C C 0 1 N N N Y N Y 36.933 -5.888 12.352 -2.974 -0.460 0.069 C MKD 2 MKD CA CA C 0 1 N N S Y N N 35.437 -6.007 12.680 -1.728 0.368 -0.114 CA MKD 3 MKD CB1 CB1 C 0 1 N N N N N N 34.627 -5.039 11.800 -1.750 1.023 -1.497 CB1 MKD 4 MKD N N N 0 1 N N N Y Y N 35.068 -7.426 12.440 -1.675 1.409 0.920 N MKD 5 MKD CB CB C 0 1 N N N N N N 35.157 -5.714 14.178 -0.497 -0.532 0.004 CB MKD 6 MKD CG CG C 0 1 N N N N N N 36.253 -6.420 14.949 0.769 0.325 -0.058 CG MKD 7 MKD CD CD C 0 1 N N N N N N 35.911 -6.626 16.411 2.001 -0.575 0.061 CD MKD 8 MKD CE CE C 0 1 N N N N N N 37.298 -7.008 16.989 3.267 0.282 -0.001 CE MKD 9 MKD CF CF C 0 1 N N N N N N 37.179 -8.022 18.060 4.498 -0.618 0.117 CF MKD 10 MKD CH CH C 0 1 N N N N N N 38.516 -8.717 18.180 5.764 0.240 0.056 CH MKD 11 MKD OXT O1 O 0 1 N Y N Y N Y 37.631 -7.315 12.086 -4.107 0.119 0.498 O1 MKD 12 MKD H1 H1 H 0 1 N N N N N N 33.558 -5.131 12.041 -2.628 1.664 -1.581 H1 MKD 13 MKD H4 H2 H 0 1 N N N N N N 34.958 -4.007 11.989 -0.849 1.621 -1.629 H2 MKD 14 MKD H3 H3 H 0 1 N N N N N N 34.786 -5.287 10.740 -1.790 0.250 -2.264 H3 MKD 15 MKD H H4 H 0 1 N N N Y Y N 35.617 -8.018 13.030 -2.444 2.055 0.823 H4 MKD 16 MKD H2 H5 H 0 1 N Y N Y Y N 34.098 -7.557 12.645 -1.660 1.001 1.843 H5 MKD 17 MKD H7 H7 H 0 1 N N N N N N 35.191 -4.631 14.369 -0.527 -1.067 0.953 H7 MKD 18 MKD H8 H8 H 0 1 N N N N N N 34.171 -6.107 14.467 -0.490 -1.249 -0.817 H8 MKD 19 MKD H9 H9 H 0 1 N N N N N N 36.428 -7.403 14.488 0.800 0.860 -1.007 H9 MKD 20 MKD H10 H10 H 0 1 N N N N N N 37.171 -5.817 14.885 0.763 1.042 0.763 H10 MKD 21 MKD H11 H11 H 0 1 N N N N N N 35.523 -5.704 16.869 1.970 -1.110 1.010 H11 MKD 22 MKD H12 H12 H 0 1 N N N N N N 35.180 -7.437 16.544 2.007 -1.292 -0.760 H12 MKD 23 MKD H13 H13 H 0 1 N N N N N N 37.923 -7.414 16.180 3.297 0.817 -0.950 H13 MKD 24 MKD H14 H14 H 0 1 N N N N N N 37.774 -6.106 17.402 3.260 0.999 0.820 H14 MKD 25 MKD H15 H15 H 0 1 N N N N N N 36.923 -7.534 19.012 4.468 -1.152 1.067 H15 MKD 26 MKD H16 H16 H 0 1 N N N N N N 36.398 -8.752 17.800 4.505 -1.335 -0.704 H16 MKD 27 MKD H17 H17 H 0 1 N N N N N N 38.463 -9.480 18.970 5.795 0.775 -0.894 H17 MKD 28 MKD H18 H18 H 0 1 N N N N N N 38.767 -9.197 17.223 5.758 0.957 0.877 H18 MKD 29 MKD H19 H19 H 0 1 N Y N N N N 39.291 -7.979 18.434 6.642 -0.401 0.140 H19 MKD 30 MKD HXT H20 H 0 1 N Y N Y N Y 38.420 -7.191 11.572 -4.882 -0.452 0.596 H20 MKD 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 MKD CB1 CA SING N N 1 MKD O C DOUB N N 2 MKD C CA SING N N 3 MKD N CA SING N N 4 MKD CA CB SING N N 5 MKD CB CG SING N N 6 MKD CG CD SING N N 7 MKD CD CE SING N N 8 MKD CE CF SING N N 9 MKD CF CH SING N N 10 MKD C OXT SING N N 11 MKD CB1 H1 SING N N 12 MKD CB1 H4 SING N N 13 MKD CB1 H3 SING N N 14 MKD N H SING N N 15 MKD N H2 SING N N 16 MKD CB H7 SING N N 17 MKD CB H8 SING N N 18 MKD CG H9 SING N N 19 MKD CG H10 SING N N 20 MKD CD H11 SING N N 21 MKD CD H12 SING N N 22 MKD CE H13 SING N N 23 MKD CE H14 SING N N 24 MKD CF H15 SING N N 25 MKD CF H16 SING N N 26 MKD CH H17 SING N N 27 MKD CH H18 SING N N 28 MKD CH H19 SING N N 29 MKD 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 MKD SMILES ACDLabs 12.01 "O=C(O)C(N)(CCCCCC)C" MKD InChI InChI 1.03 "InChI=1S/C9H19NO2/c1-3-4-5-6-7-9(2,10)8(11)12/h3-7,10H2,1-2H3,(H,11,12)/t9-/m0/s1" MKD InChIKey InChI 1.03 ZVGFZQSYGLIZHE-VIFPVBQESA-N MKD SMILES_CANONICAL CACTVS 3.385 "CCCCCC[C@](C)(N)C(O)=O" MKD SMILES CACTVS 3.385 "CCCCCC[C](C)(N)C(O)=O" MKD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCC[C@@](C)(C(=O)O)N" MKD SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCC(C)(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 MKD "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-2-methyloctanoic acid" MKD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-2-methyl-octanoic 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 MKD "Create component" 2013-11-01 RCSB MKD "Initial release" 2014-02-19 RCSB MKD "Modify backbone" 2023-11-03 PDBE #