data_04D # _chem_comp.id 04D _chem_comp.name "(2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-10 _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 175.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 04D _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 1G65 _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 04D N N5 N 0 1 N N N Y Y N 11.872 -137.867 13.797 0.470 0.325 1.798 N5 04D 1 04D O O6 O 0 1 N N N Y N Y 10.896 -139.797 11.605 -0.689 -1.291 -1.324 O6 04D 2 04D O7 O7 O 0 1 N N N N N N 15.831 -139.421 11.149 -3.414 1.628 -0.105 O7 04D 3 04D CA C20 C 0 1 N N S Y N N 11.173 -137.677 12.544 0.466 -0.006 0.366 C20 04D 4 04D C C21 C 0 1 N N R Y N Y 11.651 -138.567 11.283 -0.695 -0.956 0.065 C21 04D 5 04D C23 C23 C 0 1 N N N N N N 9.828 -135.329 12.491 2.936 0.314 0.169 C23 04D 6 04D C24 C24 C 0 1 N N N N N N 8.901 -135.751 13.669 4.268 -0.396 -0.082 C24 04D 7 04D C25 C25 C 0 1 N N N N N N 10.139 -133.859 12.712 2.772 1.459 -0.831 C25 04D 8 04D C26 C26 C 0 1 N N N N N N 11.199 -136.120 12.319 1.787 -0.682 -0.004 C26 04D 9 04D C27 C27 C 0 1 N N N N N N 14.629 -138.536 11.260 -2.240 0.922 -0.509 C27 04D 10 04D C28 C28 C 0 1 N N N N N N 13.342 -140.571 12.233 -3.167 -1.270 0.252 C28 04D 11 04D C29 C29 C 0 1 N N R N N N 13.174 -139.341 11.202 -2.018 -0.273 0.420 C29 04D 12 04D H HN5 H 0 1 N N N Y Y N 11.483 -137.262 14.491 0.527 -0.510 2.362 HN5 04D 13 04D HO6 HO6 H 0 1 N N N Y N Y 11.065 -140.456 10.941 -0.784 -0.529 -1.912 HO6 04D 14 04D HO7 HO7 H 0 1 N N N N N N 16.619 -138.892 11.190 -3.617 2.400 -0.651 HO7 04D 15 04D HA H20 H 0 1 N N N Y N N 10.119 -137.942 12.711 0.349 0.907 -0.217 H20 04D 16 04D H21 H21 H 0 1 N Y N Y N Y 11.388 -138.106 10.319 -0.585 -1.864 0.658 H21 04D 17 04D H23 H23 H 0 1 N N N N N N 9.261 -135.432 11.554 2.921 0.712 1.183 H23 04D 18 04D H24 H24 H 0 1 N N N N N N 7.997 -135.125 13.667 5.089 0.290 0.125 H24 04D 19 04D H24A H24A H 0 0 N N N N N N 8.616 -136.807 13.551 4.346 -1.264 0.573 H24A 04D 20 04D H24B H24B H 0 0 N N N N N N 9.436 -135.619 14.621 4.318 -0.720 -1.121 H24B 04D 21 04D H25 H25 H 0 1 N N N N N N 9.200 -133.299 12.833 2.787 1.061 -1.846 H25 04D 22 04D H25A H25A H 0 0 N N N N N N 10.752 -133.746 13.618 1.823 1.965 -0.653 H25A 04D 23 04D H25B H25B H 0 0 N N N N N N 10.691 -133.467 11.845 3.591 2.169 -0.708 H25B 04D 24 04D H26 H26 H 0 1 N N N N N N 11.917 -135.695 13.037 1.951 -1.542 0.646 H26 04D 25 04D H26A H26A H 0 0 N N N N N N 11.556 -135.941 11.294 1.747 -1.014 -1.042 H26A 04D 26 04D H27 H27 H 0 1 N N N N N N 14.686 -137.997 12.217 -2.363 0.568 -1.533 H27 04D 27 04D H27A H27A H 0 0 N N N N N N 14.656 -137.814 10.431 -1.379 1.588 -0.456 H27A 04D 28 04D H28 H28 H 0 1 N N N N N N 14.343 -141.012 12.118 -3.050 -2.082 0.970 H28 04D 29 04D H28A H28A H 0 0 N N N N N N 13.218 -140.205 13.263 -4.116 -0.763 0.428 H28A 04D 30 04D H28B H28B H 0 0 N N N N N N 12.579 -141.334 12.021 -3.153 -1.674 -0.760 H28B 04D 31 04D H29 H29 H 0 1 N Y N N N N 13.171 -139.814 10.209 -1.983 0.071 1.453 H29 04D 32 04D H2 H2 H 0 1 N Y N Y Y N 11.775 -138.818 14.092 1.219 0.963 2.019 H2 04D 33 # 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 04D CA N SING N N 1 04D N H SING N N 2 04D C O SING N N 3 04D O HO6 SING N N 4 04D O7 C27 SING N N 5 04D O7 HO7 SING N N 6 04D C CA SING N N 7 04D C26 CA SING N N 8 04D CA HA SING N N 9 04D C29 C SING N N 10 04D C H21 SING N N 11 04D C26 C23 SING N N 12 04D C23 C25 SING N N 13 04D C23 C24 SING N N 14 04D C23 H23 SING N N 15 04D C24 H24 SING N N 16 04D C24 H24A SING N N 17 04D C24 H24B SING N N 18 04D C25 H25 SING N N 19 04D C25 H25A SING N N 20 04D C25 H25B SING N N 21 04D C26 H26 SING N N 22 04D C26 H26A SING N N 23 04D C29 C27 SING N N 24 04D C27 H27 SING N N 25 04D C27 H27A SING N N 26 04D C29 C28 SING N N 27 04D C28 H28 SING N N 28 04D C28 H28A SING N N 29 04D C28 H28B SING N N 30 04D C29 H29 SING N N 31 04D N H2 SING N N 32 # 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 04D SMILES ACDLabs 12.01 "OCC(C(O)C(N)CC(C)C)C" 04D InChI InChI 1.03 "InChI=1S/C9H21NO2/c1-6(2)4-8(10)9(12)7(3)5-11/h6-9,11-12H,4-5,10H2,1-3H3/t7-,8+,9-/m1/s1" 04D InChIKey InChI 1.03 GUNDRKRTYHTHOS-HRDYMLBCSA-N 04D SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](N)[C@H](O)[C@H](C)CO" 04D SMILES CACTVS 3.370 "CC(C)C[CH](N)[CH](O)[CH](C)CO" 04D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CO)[C@H]([C@H](CC(C)C)N)O" 04D SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(C(C)CO)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 04D "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol" 04D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 04D "Create component" 2012-01-10 RCSB 04D "Modify backbone" 2023-11-03 PDBE #