data_HLX # _chem_comp.id HLX _chem_comp.name 5-methyl-L-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 2013-03-28 _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 HLX _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 4JJ7 _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 HLX N N N 0 1 N N N Y Y N 56.700 80.104 150.040 -1.199 1.865 -0.204 N HLX 1 HLX CA CA C 0 1 N N S Y N N 56.171 80.389 148.699 -1.085 0.426 -0.482 CA HLX 2 HLX C C C 0 1 N N N Y N Y 57.292 80.539 147.722 -2.328 -0.277 -0.002 C HLX 3 HLX O O O 0 1 N N N Y N Y 58.443 80.744 148.082 -3.042 0.249 0.818 O HLX 4 HLX CB CB C 0 1 N N N N N N 55.289 81.563 148.741 0.135 -0.139 0.247 CB HLX 5 HLX CG CG C 0 1 N N N N N N 56.034 82.745 149.143 1.408 0.486 -0.328 CG HLX 6 HLX C7 C7 C 0 1 N N N N N N 55.073 83.921 149.194 2.628 -0.080 0.402 C7 HLX 7 HLX C8 C8 C 0 1 N N N N N N 55.604 85.063 150.026 2.746 -1.578 0.112 C8 HLX 8 HLX C9 C9 C 0 1 N N N N N N 53.792 83.661 149.938 3.890 0.635 -0.085 C9 HLX 9 HLX OXT O1 O 0 1 N Y N Y N Y 56.935 80.414 146.455 -2.643 -1.489 -0.487 O1 HLX 10 HLX H H1 H 0 1 N N N Y Y N 55.941 80.006 150.684 -1.959 2.275 -0.726 H1 HLX 11 HLX H2 H2 H 0 1 N Y N Y Y N 57.229 79.256 150.016 -1.305 2.034 0.785 H2 HLX 12 HLX HA H4 H 0 1 N N N Y N N 55.568 79.525 148.383 -0.971 0.272 -1.555 H4 HLX 13 HLX H5 H5 H 0 1 N N N N N N 54.859 81.729 147.742 0.064 0.094 1.310 H5 HLX 14 HLX H6 H6 H 0 1 N N N N N N 54.480 81.382 149.464 0.169 -1.220 0.114 H6 HLX 15 HLX H7 H7 H 0 1 N N N N N N 56.478 82.584 150.136 1.479 0.253 -1.390 H7 HLX 16 HLX H8 H8 H 0 1 N N N N N N 56.832 82.948 148.413 1.374 1.567 -0.194 H8 HLX 17 HLX H9 H9 H 0 1 N N N N N N 54.853 84.269 148.174 2.514 0.075 1.475 H9 HLX 18 HLX H10 H10 H 0 1 N N N N N N 54.873 85.885 150.030 3.615 -1.981 0.632 H10 HLX 19 HLX H11 H11 H 0 1 N N N N N N 55.773 84.718 151.057 1.847 -2.087 0.460 H11 HLX 20 HLX H12 H12 H 0 1 N N N N N N 56.553 85.418 149.598 2.860 -1.733 -0.961 H12 HLX 21 HLX H13 H13 H 0 1 N N N N N N 53.167 84.566 149.920 3.806 1.702 0.121 H13 HLX 22 HLX H14 H14 H 0 1 N N N N N N 53.251 82.832 149.458 4.759 0.232 0.434 H14 HLX 23 HLX H15 H15 H 0 1 N N N N N N 54.021 83.395 150.980 4.004 0.480 -1.158 H15 HLX 24 HLX HXT H16 H 0 1 N Y N Y N Y 57.700 80.508 145.899 -3.450 -1.901 -0.149 H16 HLX 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 HLX C O DOUB N N 1 HLX C CA SING N N 2 HLX CA CB SING N N 3 HLX CA N SING N N 4 HLX CB CG SING N N 5 HLX CG C7 SING N N 6 HLX C7 C9 SING N N 7 HLX C7 C8 SING N N 8 HLX C OXT SING N N 9 HLX N H SING N N 10 HLX N H2 SING N N 11 HLX CA HA SING N N 12 HLX CB H5 SING N N 13 HLX CB H6 SING N N 14 HLX CG H7 SING N N 15 HLX CG H8 SING N N 16 HLX C7 H9 SING N N 17 HLX C8 H10 SING N N 18 HLX C8 H11 SING N N 19 HLX C8 H12 SING N N 20 HLX C9 H13 SING N N 21 HLX C9 H14 SING N N 22 HLX C9 H15 SING N N 23 HLX 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 HLX SMILES ACDLabs 12.01 "O=C(O)C(N)CCC(C)C" HLX InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-5(2)3-4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1" HLX InChIKey InChI 1.03 FMUMEWVNYMUECA-LURJTMIESA-N HLX SMILES_CANONICAL CACTVS 3.370 "CC(C)CC[C@H](N)C(O)=O" HLX SMILES CACTVS 3.370 "CC(C)CC[CH](N)C(O)=O" HLX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CC[C@@H](C(=O)O)N" HLX SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CCC(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 HLX "SYSTEMATIC NAME" ACDLabs 12.01 5-methyl-L-norleucine HLX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-5-methyl-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 HLX "Create component" 2013-03-28 RCSB HLX "Initial release" 2013-06-12 RCSB HLX "Modify backbone" 2023-11-03 PDBE #