data_9KK # _chem_comp.id 9KK _chem_comp.name "N-methyl norleucine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-30 _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 145.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9KK _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 5O45 _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 9KK N N1 N 0 1 N N N Y Y N 22.767 5.599 -18.053 0.728 1.422 -0.376 N 9KK 1 9KK CE CE C 0 1 N N N N N N 19.799 0.931 -19.022 -4.354 0.120 0.093 CE 9KK 2 9KK CD CD C 0 1 N N N N N N 20.099 2.158 -19.812 -3.087 -0.636 -0.312 CD 9KK 3 9KK CG CG C 0 1 N N N N N N 21.331 2.963 -19.191 -1.858 0.120 0.197 CG 9KK 4 9KK CB C4 C 0 1 N N N N N N 21.475 4.386 -19.790 -0.590 -0.635 -0.208 CB 9KK 5 9KK CA CA C 0 1 N N S Y N N 22.714 5.247 -19.480 0.639 0.121 0.301 CA 9KK 6 9KK CM CM C 0 1 N N N N N N 21.906 6.694 -17.623 1.472 2.390 0.442 CM 9KK 7 9KK C C C 0 1 N N N Y N Y 22.711 6.490 -20.341 1.879 -0.683 0.009 C 9KK 8 9KK O O O 0 1 N N N Y N Y 21.731 6.766 -21.036 2.749 -0.220 -0.690 O 9KK 9 9KK OXT OXT O 0 1 N Y N Y N Y 23.836 7.225 -20.382 2.018 -1.914 0.527 OXT 9KK 10 9KK H H1 H 0 1 N Y N Y Y N 22.510 4.787 -17.530 1.144 1.326 -1.290 H 9KK 11 9KK HE3 H3 H 0 1 N N N N N N 18.948 0.401 -19.475 -5.229 -0.419 -0.269 HE3 9KK 12 9KK HE2 H4 H 0 1 N N N N N N 20.680 0.273 -19.018 -4.399 0.197 1.180 HE2 9KK 13 9KK HE1 H5 H 0 1 N N N N N N 19.547 1.213 -17.989 -4.336 1.119 -0.341 HE1 9KK 14 9KK HD2 H6 H 0 1 N N N N N N 19.212 2.808 -19.815 -3.104 -1.635 0.123 HD2 9KK 15 9KK HD3 H7 H 0 1 N N N N N N 20.345 1.868 -20.844 -3.042 -0.713 -1.398 HD3 9KK 16 9KK HG2 H8 H 0 1 N N N N N N 21.183 3.051 -18.105 -1.840 1.120 -0.238 HG2 9KK 17 9KK HG3 H9 H 0 1 N N N N N N 22.256 2.401 -19.390 -1.903 0.197 1.283 HG3 9KK 18 9KK HB2 H10 H 0 1 N N N N N N 20.600 4.960 -19.450 -0.608 -1.634 0.226 HB2 9KK 19 9KK HB3 H11 H 0 1 N N N N N N 21.437 4.272 -20.883 -0.545 -0.712 -1.295 HB3 9KK 20 9KK HA H12 H 0 1 N N N Y N N 23.607 4.656 -19.732 0.550 0.276 1.376 HA 9KK 21 9KK HM1 H13 H 0 1 N N N N N N 22.035 6.860 -16.543 1.523 3.344 -0.082 HM1 9KK 22 9KK HM3 H14 H 0 1 N N N N N N 22.177 7.609 -18.170 0.963 2.526 1.396 HM3 9KK 23 9KK HM2 H15 H 0 1 N N N N N N 20.857 6.439 -17.832 2.481 2.018 0.618 HM2 9KK 24 9KK HXT H16 H 0 1 N Y N Y N Y 23.728 7.937 -21.002 2.831 -2.391 0.312 HXT 9KK 25 # 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 9KK O C DOUB N N 1 9KK C CA SING N N 2 9KK CD CG SING N N 3 9KK CD CE SING N N 4 9KK CB CA SING N N 5 9KK CB CG SING N N 6 9KK CA N SING N N 7 9KK N CM SING N N 8 9KK C OXT SING N N 9 9KK N H SING N N 10 9KK CE HE3 SING N N 11 9KK CE HE2 SING N N 12 9KK CE HE1 SING N N 13 9KK CD HD2 SING N N 14 9KK CD HD3 SING N N 15 9KK CG HG2 SING N N 16 9KK CG HG3 SING N N 17 9KK CB HB2 SING N N 18 9KK CB HB3 SING N N 19 9KK CA HA SING N N 20 9KK CM HM1 SING N N 21 9KK CM HM3 SING N N 22 9KK CM HM2 SING N N 23 9KK OXT HXT SING N N 24 # 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 9KK InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-3-4-5-6(8-2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1" 9KK InChIKey InChI 1.03 FPDYKABXINADKS-LURJTMIESA-N 9KK SMILES_CANONICAL CACTVS 3.385 "CCCC[C@H](NC)C(O)=O" 9KK SMILES CACTVS 3.385 "CCCC[CH](NC)C(O)=O" 9KK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCC[C@@H](C(=O)O)NC" 9KK SMILES "OpenEye OEToolkits" 2.0.6 "CCCCC(C(=O)O)NC" # _pdbx_chem_comp_identifier.comp_id 9KK _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 "(2~{S})-2-(methylamino)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 9KK "Create component" 2017-05-30 EBI 9KK "Other modification" 2017-05-31 EBI 9KK "Initial release" 2017-09-20 RCSB 9KK "Modify backbone" 2023-11-03 PDBE #