data_J8T # _chem_comp.id J8T _chem_comp.name "[(3~{R})-4-azanyl-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-11 _chem_comp.pdbx_modified_date 2020-03-13 _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 227.152 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J8T _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 6QL6 _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.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 J8T C4 C1 C 0 1 N N N 152.358 231.664 154.885 -0.095 -0.100 0.232 C4 J8T 1 J8T C5 C2 C 0 1 N N N 153.319 232.021 156.047 -1.202 -0.966 -0.373 C5 J8T 2 J8T C6 C3 C 0 1 N N N 153.477 230.766 156.934 -1.221 -0.782 -1.892 C6 J8T 3 J8T C7 C4 C 0 1 N N N 154.707 232.343 155.449 -0.939 -2.436 -0.040 C7 J8T 4 J8T O3 O1 O 0 1 N N N 151.995 233.619 151.444 2.548 1.743 -0.381 O3 J8T 5 J8T O4 O2 O 0 1 N N N 150.229 232.474 152.966 2.717 0.155 1.573 O4 J8T 6 J8T O5 O3 O 0 1 N N N 152.584 232.573 153.732 1.167 -0.493 -0.311 O5 J8T 7 J8T P1 P1 P 0 1 N N N 151.631 232.528 152.424 2.556 0.208 0.103 P1 J8T 8 J8T O6 O4 O 0 1 N N N 151.482 232.974 157.361 -2.581 -0.835 1.607 O6 J8T 9 J8T O7 O5 O 0 1 N N N 154.310 234.741 158.062 -2.733 1.690 0.945 O7 J8T 10 J8T C8 C5 C 0 1 N N R 152.815 233.234 156.904 -2.553 -0.545 0.208 C8 J8T 11 J8T C9 C6 C 0 1 N N N 153.640 233.698 158.122 -2.752 0.934 -0.003 C9 J8T 12 J8T N2 N1 N 0 1 N N N 153.570 232.957 159.225 -2.952 1.416 -1.245 N2 J8T 13 J8T H1 H1 H 0 1 N N N 151.318 231.766 155.229 -0.282 0.947 -0.005 H1 J8T 14 J8T H2 H2 H 0 1 N N N 152.540 230.626 154.570 -0.081 -0.231 1.314 H2 J8T 15 J8T H3 H3 H 0 1 N N N 154.156 230.990 157.770 -0.305 -1.191 -2.318 H3 J8T 16 J8T H4 H4 H 0 1 N N N 152.494 230.471 157.329 -2.081 -1.305 -2.310 H4 J8T 17 J8T H5 H5 H 0 1 N N N 153.893 229.943 156.334 -1.290 0.279 -2.129 H5 J8T 18 J8T H6 H6 H 0 1 N N N 155.405 232.600 156.259 -1.005 -2.582 1.038 H6 J8T 19 J8T H7 H7 H 0 1 N N N 155.084 231.465 154.904 -1.681 -3.060 -0.538 H7 J8T 20 J8T H8 H8 H 0 1 N N N 154.620 233.194 154.757 0.058 -2.713 -0.383 H8 J8T 21 J8T H9 H9 H 0 1 N N N 151.237 234.169 151.286 2.446 1.854 -1.336 H9 J8T 22 J8T H11 H11 H 0 1 N N N 151.176 233.708 157.880 -1.897 -0.379 2.117 H11 J8T 23 J8T H12 H12 H 0 1 N N N 152.769 234.092 156.217 -3.351 -1.094 -0.292 H12 J8T 24 J8T H13 H13 H 0 1 N N N 154.069 233.234 160.046 -3.009 2.374 -1.390 H13 J8T 25 J8T H14 H14 H 0 1 N N N 153.019 232.123 159.233 -3.040 0.806 -1.994 H14 J8T 26 J8T O1 O6 O 0 1 N Y N 152.015 231.092 151.797 3.780 -0.569 -0.599 O1 J8T 27 J8T H10 H10 H 0 1 N N N 151.281 230.497 151.894 4.649 -0.201 -0.393 H10 J8T 28 # # 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 J8T O3 P1 SING N N 1 J8T P1 O4 DOUB N N 2 J8T P1 O5 SING N N 3 J8T O5 C4 SING N N 4 J8T C4 C5 SING N N 5 J8T C7 C5 SING N N 6 J8T C5 C8 SING N N 7 J8T C5 C6 SING N N 8 J8T C8 O6 SING N N 9 J8T C8 C9 SING N N 10 J8T O7 C9 DOUB N N 11 J8T C9 N2 SING N N 12 J8T C4 H1 SING N N 13 J8T C4 H2 SING N N 14 J8T C6 H3 SING N N 15 J8T C6 H4 SING N N 16 J8T C6 H5 SING N N 17 J8T C7 H6 SING N N 18 J8T C7 H7 SING N N 19 J8T C7 H8 SING N N 20 J8T O3 H9 SING N N 21 J8T O6 H11 SING N N 22 J8T C8 H12 SING N N 23 J8T N2 H13 SING N N 24 J8T N2 H14 SING N N 25 J8T P1 O1 SING N N 26 J8T O1 H10 SING N N 27 # # 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 J8T InChI InChI 1.03 "InChI=1S/C6H14NO6P/c1-6(2,4(8)5(7)9)3-13-14(10,11)12/h4,8H,3H2,1-2H3,(H2,7,9)(H2,10,11,12)/t4-/m0/s1" J8T InChIKey InChI 1.03 UUMQHJQLVJSTLV-BYPYZUCNSA-N J8T SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[C@@H](O)C(N)=O" J8T SMILES CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[CH](O)C(N)=O" J8T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(COP(=O)(O)O)[C@H](C(=O)N)O" J8T SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(COP(=O)(O)O)C(C(=O)N)O" # _pdbx_chem_comp_identifier.comp_id J8T _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-azanyl-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J8T "Create component" 2019-02-11 RCSB J8T "Initial release" 2020-03-18 RCSB ##