data_6VO # _chem_comp.id 6VO _chem_comp.name "(3~{R},4~{S})-4-azanyl-2,6-dimethyl-heptane-2,3-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 2016-07-07 _chem_comp.pdbx_modified_date 2024-02-22 _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 6VO _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 5LF0 _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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 6VO CA C13 C 0 1 N N S N Y N 64.913 208.404 44.546 0.344 0.163 0.071 CA 6VO 1 6VO C14 C14 C 0 1 N N N N N N 65.459 208.746 43.149 1.598 -0.563 -0.419 C14 6VO 2 6VO C16 C16 C 0 1 N N N N N N 66.642 206.570 42.513 4.084 -0.699 -0.207 C16 6VO 3 6VO C20 C20 C 0 1 N N N N N N 66.036 208.240 40.783 2.963 1.529 -0.352 C20 6VO 4 6VO C15 C15 C 0 1 N N N N N N 65.616 207.618 42.107 2.839 0.100 0.182 C15 6VO 5 6VO N N3 N 0 1 N N N Y Y N 63.660 207.733 44.370 0.213 -0.013 1.524 N 6VO 6 6VO C C21 C 0 1 N N R N Y Y 64.756 209.651 45.411 -0.888 -0.420 -0.626 C 6VO 7 6VO C22 C22 C 0 1 N N N N N N 64.265 209.422 46.888 -2.142 0.306 -0.136 C22 6VO 8 6VO C23 C23 C 0 1 N N N N N N 64.515 210.631 47.834 -3.374 -0.276 -0.833 C23 6VO 9 6VO O6 O6 O 0 1 N N N N N N 62.835 209.191 46.879 -2.270 0.135 1.277 O6 6VO 10 6VO C24 C24 C 0 1 N N N N N N 64.713 208.136 47.621 -2.029 1.797 -0.461 C24 6VO 11 6VO O O5 O 0 1 N N N N Y Y 63.778 210.451 44.754 -0.993 -1.812 -0.322 O 6VO 12 6VO HA H1 H 0 1 N N N N Y N 65.628 207.728 45.038 0.424 1.225 -0.161 HA 6VO 13 6VO H12 H2 H 0 1 N N N N N N 66.454 209.192 43.293 1.558 -1.607 -0.110 H12 6VO 14 6VO H3 H3 H 0 1 N N N N N N 64.781 209.495 42.713 1.648 -0.508 -1.507 H3 6VO 15 6VO H4 H4 H 0 1 N N N N N N 66.344 206.116 43.470 4.968 -0.227 0.221 H4 6VO 16 6VO H5 H5 H 0 1 N N N N N N 66.696 205.791 41.739 3.996 -1.717 0.173 H5 6VO 17 6VO H6 H6 H 0 1 N N N N N N 67.628 207.046 42.624 4.175 -0.724 -1.293 H6 6VO 18 6VO H7 H7 H 0 1 N N N N N N 65.298 208.999 40.483 3.054 1.505 -1.438 H7 6VO 19 6VO H8 H8 H 0 1 N N N N N N 67.023 208.713 40.897 2.076 2.099 -0.075 H8 6VO 20 6VO H9 H9 H 0 1 N N N N N N 66.091 207.458 40.012 3.847 2.001 0.077 H9 6VO 21 6VO H10 H10 H 0 1 N N N N N N 64.641 207.127 41.974 2.747 0.125 1.268 H10 6VO 22 6VO H H11 H 0 1 N N N Y Y N 63.279 207.497 45.264 0.136 -0.990 1.764 H 6VO 23 6VO H2 H12 H 0 1 N Y N Y Y N 63.025 208.335 43.886 0.983 0.420 2.011 H2 6VO 24 6VO H14 H14 H 0 1 N Y N N N N 65.719 210.181 45.447 -0.791 -0.289 -1.704 H14 6VO 25 6VO H15 H15 H 0 1 N N N N N N 64.145 210.391 48.842 -3.454 -1.338 -0.601 H15 6VO 26 6VO H16 H16 H 0 1 N N N N N N 65.593 210.843 47.880 -4.267 0.241 -0.483 H16 6VO 27 6VO H17 H17 H 0 1 N N N N N N 63.984 211.514 47.449 -3.276 -0.146 -1.911 H17 6VO 28 6VO H18 H18 H 0 1 N N N N N N 62.531 209.052 47.768 -2.346 -0.788 1.557 H18 6VO 29 6VO H19 H19 H 0 1 N N N N N N 64.289 208.125 48.636 -1.932 1.927 -1.539 H19 6VO 30 6VO H20 H20 H 0 1 N N N N N N 64.358 207.255 47.066 -2.923 2.313 -0.111 H20 6VO 31 6VO H21 H21 H 0 1 N N N N N N 65.811 208.113 47.682 -1.152 2.211 0.036 H21 6VO 32 6VO H22 H22 H 0 1 N N N N Y Y 63.636 211.249 45.250 -1.083 -2.003 0.621 H22 6VO 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 6VO C20 C15 SING N N 1 6VO C15 C16 SING N N 2 6VO C15 C14 SING N N 3 6VO C14 CA SING N N 4 6VO N CA SING N N 5 6VO CA C SING N N 6 6VO O C SING N N 7 6VO C C22 SING N N 8 6VO O6 C22 SING N N 9 6VO C22 C24 SING N N 10 6VO C22 C23 SING N N 11 6VO CA HA SING N N 12 6VO C14 H12 SING N N 13 6VO C14 H3 SING N N 14 6VO C16 H4 SING N N 15 6VO C16 H5 SING N N 16 6VO C16 H6 SING N N 17 6VO C20 H7 SING N N 18 6VO C20 H8 SING N N 19 6VO C20 H9 SING N N 20 6VO C15 H10 SING N N 21 6VO N H SING N N 22 6VO N H2 SING N N 23 6VO C H14 SING N N 24 6VO C23 H15 SING N N 25 6VO C23 H16 SING N N 26 6VO C23 H17 SING N N 27 6VO O6 H18 SING N N 28 6VO C24 H19 SING N N 29 6VO C24 H20 SING N N 30 6VO C24 H21 SING N N 31 6VO O H22 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 6VO InChI InChI 1.06 "InChI=1S/C9H21NO2/c1-6(2)5-7(10)8(11)9(3,4)12/h6-8,11-12H,5,10H2,1-4H3/t7-,8+/m0/s1" 6VO InChIKey InChI 1.06 BLMWTYBDSWORQD-JGVFFNPUSA-N 6VO SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N)[C@@H](O)C(C)(C)O" 6VO SMILES CACTVS 3.385 "CC(C)C[CH](N)[CH](O)C(C)(C)O" 6VO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H]([C@H](C(C)(C)O)O)N" 6VO SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(C(C)(C)O)O)N" # _pdbx_chem_comp_identifier.comp_id 6VO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{R},4~{S})-4-azanyl-2,6-dimethyl-heptane-2,3-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 6VO "Create component" 2016-07-07 EBI 6VO "Initial release" 2016-08-17 RCSB 6VO "Modify backbone" 2023-11-03 PDBE 6VO "Modify atom id" 2024-02-22 PDBE #