data_0JT # _chem_comp.id 0JT _chem_comp.name "(4R)-4-amino-5-methylhexanoic acid" _chem_comp.type PEPTIDE-LIKE _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 2012-08-16 _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 145.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0JT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4GK7 _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 0JT N N22 N 0 1 N N N Y Y N 62.802 -136.180 41.569 -1.258 1.798 -0.397 N22 SC3 1 0JT CA C18 C 0 1 N N R Y N N 63.875 -136.308 42.557 -1.192 0.465 0.215 C18 SC3 2 0JT C19 C19 C 0 1 N N N N N N 64.264 -134.888 43.094 -2.374 -0.378 -0.271 C19 SC3 3 0JT C21 C21 C 0 1 N N N N N N 63.053 -133.914 43.306 -2.306 -1.767 0.367 C21 SC3 4 0JT C20 C20 C 0 1 N N N N N N 65.257 -134.210 42.100 -3.684 0.304 0.129 C20 SC3 5 0JT C17 C17 C 0 1 N N N Y N N 63.418 -137.309 43.660 0.118 -0.216 -0.184 C17 SC3 6 0JT C16 C16 C 0 1 N N N Y N N 62.574 -138.403 42.971 1.297 0.559 0.408 C16 SC3 7 0JT C C14 C 0 1 N N N Y N Y 61.145 -138.561 43.471 2.588 -0.112 0.015 C14 SC3 8 0JT O O15 O 0 1 N N N Y N Y 60.831 -137.914 44.449 2.567 -1.108 -0.669 O15 SC3 9 0JT H H29 H 0 1 N N N Y Y N 62.554 -137.086 41.226 -0.525 2.395 -0.043 H29 SC3 10 0JT HA H30 H 0 1 N N N Y N N 64.763 -136.733 42.066 -1.236 0.561 1.300 H30 SC3 11 0JT H31 H31 H 0 1 N N N N N N 64.775 -135.015 44.060 -2.330 -0.474 -1.355 H31 SC3 12 0JT H32 H32 H 0 1 N N N N N N 62.335 -134.368 44.005 -3.148 -2.367 0.021 H32 SC3 13 0JT H33 H33 H 0 1 N N N N N N 63.416 -132.962 43.721 -1.372 -2.252 0.083 H33 SC3 14 0JT H34 H34 H 0 1 N N N N N N 62.559 -133.729 42.341 -2.350 -1.671 1.452 H34 SC3 15 0JT H35 H35 H 0 1 N N N N N N 65.530 -133.213 42.477 -3.733 1.293 -0.326 H35 SC3 16 0JT H36 H36 H 0 1 N N N N N N 66.162 -134.828 42.008 -4.526 -0.296 -0.217 H36 SC3 17 0JT H37 H37 H 0 1 N N N N N N 64.779 -134.111 41.114 -3.728 0.400 1.214 H37 SC3 18 0JT H38 H38 H 0 1 N N N Y N N 64.296 -137.761 44.144 0.127 -1.238 0.196 H38 SC3 19 0JT H39 H39 H 0 1 N N N Y N N 62.812 -136.786 44.414 0.203 -0.233 -1.271 H39 SC3 20 0JT H40 H40 H 0 1 N N N Y N N 63.088 -139.365 43.115 1.288 1.580 0.028 H40 SC3 21 0JT H41 H41 H 0 1 N N N Y N N 62.530 -138.167 41.897 1.212 0.575 1.495 H41 SC3 22 0JT H2 H2 H 0 1 N Y N Y Y N 62.004 -135.755 41.997 -1.219 1.737 -1.404 H2 SC3 23 0JT OXT OXT O 0 1 N Y N Y N Y ? ? ? 3.760 0.397 0.424 OXT SC3 24 0JT HXT HXT H 0 1 N Y N Y N Y ? ? ? 4.561 -0.068 0.147 HXT SC3 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 0JT N CA SING N N 1 0JT C20 C19 SING N N 2 0JT CA C19 SING N N 3 0JT CA C17 SING N N 4 0JT C16 C SING N N 5 0JT C16 C17 SING N N 6 0JT C19 C21 SING N N 7 0JT C O DOUB N N 8 0JT N H SING N N 9 0JT CA HA SING N N 10 0JT C19 H31 SING N N 11 0JT C21 H32 SING N N 12 0JT C21 H33 SING N N 13 0JT C21 H34 SING N N 14 0JT C20 H35 SING N N 15 0JT C20 H36 SING N N 16 0JT C20 H37 SING N N 17 0JT C17 H38 SING N N 18 0JT C17 H39 SING N N 19 0JT C16 H40 SING N N 20 0JT C16 H41 SING N N 21 0JT N H2 SING N N 22 0JT C OXT SING N N 23 0JT 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 0JT SMILES ACDLabs 12.01 "O=C(O)CCC(N)C(C)C" 0JT InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-5(2)6(8)3-4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m1/s1" 0JT InChIKey InChI 1.03 HYYFSIISRIDZPM-ZCFIWIBFSA-N 0JT SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@H](N)CCC(O)=O" 0JT SMILES CACTVS 3.370 "CC(C)[CH](N)CCC(O)=O" 0JT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](CCC(=O)O)N" 0JT SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C(CCC(=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 0JT "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-amino-5-methylhexanoic acid" 0JT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4R)-4-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 0JT "Create component" 2012-08-16 RCSB 0JT "Modify linking type" 2012-08-22 RCSB 0JT "Initial release" 2012-08-24 RCSB 0JT "Modify backbone" 2023-11-03 PDBE #