data_5PD # _chem_comp.id 5PD _chem_comp.name "(R)-3-hydroxy-4-((3-((2-mercaptoethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl hydrogen phosphonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H23 N2 O6 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-04 _chem_comp.pdbx_modified_date 2016-10-14 _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 342.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5PD _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 5EJD _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 5PD C10 C1 C 0 1 N N N 330.089 190.296 281.217 1.220 -2.033 0.490 C10 5PD 1 5PD C15 C2 C 0 1 N N N 331.943 191.984 283.484 4.437 -1.482 -1.507 C15 5PD 2 5PD C17 C3 C 0 1 N N N 332.299 189.940 284.265 3.232 -0.037 0.138 C17 5PD 3 5PD O21 O1 O 0 1 N N N 336.073 189.072 283.404 4.755 2.178 1.585 O21 5PD 4 5PD P19 P1 P 0 1 N N N 334.836 188.886 284.249 4.075 2.493 0.309 P19 5PD 5 5PD O20 O2 O 0 1 N N N 335.039 188.899 285.713 5.022 3.439 -0.586 O20 5PD 6 5PD O18 O3 O 0 1 N N N 333.544 189.675 283.646 3.773 1.128 -0.489 O18 5PD 7 5PD C14 C4 C 0 1 N N N 331.224 190.682 283.344 3.072 -1.148 -0.902 C14 5PD 8 5PD C16 C5 C 0 1 N N N 330.126 190.291 284.349 2.124 -0.678 -2.008 C16 5PD 9 5PD C12 C6 C 0 1 N N R 331.334 189.911 281.992 2.493 -2.395 -0.230 C12 5PD 10 5PD O13 O4 O 0 1 N N N 331.180 188.460 282.253 3.439 -2.914 0.706 O13 5PD 11 5PD O11 O5 O 0 1 N N N 329.032 189.673 281.375 1.180 -2.058 1.702 O11 5PD 12 5PD N09 N1 N 0 1 N N N 329.745 191.271 280.441 0.126 -1.676 -0.213 N09 5PD 13 5PD C08 C7 C 0 1 N N N 330.383 192.383 279.898 -1.079 -1.224 0.487 C08 5PD 14 5PD C07 C8 C 0 1 N N N 330.020 192.535 278.431 -2.164 -0.882 -0.535 C07 5PD 15 5PD C02 C9 C 0 1 N N N 328.752 193.265 278.077 -3.404 -0.417 0.184 C02 5PD 16 5PD O01 O6 O 0 1 N N N 327.704 192.696 278.223 -3.418 -0.364 1.396 O01 5PD 17 5PD N03 N2 N 0 1 N N N 328.893 194.468 277.523 -4.497 -0.059 -0.518 N03 5PD 18 5PD C04 C10 C 0 1 N N N 327.799 195.312 277.117 -5.702 0.393 0.182 C04 5PD 19 5PD C05 C11 C 0 1 N N N 327.010 194.728 275.991 -6.788 0.735 -0.841 C05 5PD 20 5PD S06 S1 S 0 1 N N N 326.542 196.015 274.814 -8.280 1.294 0.026 S06 5PD 21 5PD H1 H1 H 0 1 N N N 331.765 192.396 284.488 5.140 -1.720 -0.709 H1 5PD 22 5PD H2 H2 H 0 1 N N N 333.022 191.824 283.339 4.339 -2.339 -2.173 H2 5PD 23 5PD H3 H3 H 0 1 N N N 331.572 192.691 282.727 4.804 -0.624 -2.070 H3 5PD 24 5PD H4 H4 H 0 1 N N N 332.485 190.571 285.147 3.907 -0.372 0.926 H4 5PD 25 5PD H5 H5 H 0 1 N N N 331.868 188.980 284.586 2.260 0.200 0.569 H5 5PD 26 5PD H6 H6 H 0 1 N N N 335.960 189.029 285.904 5.245 4.281 -0.166 H6 5PD 27 5PD H7 H7 H 0 1 N N N 330.197 190.934 285.239 1.918 -1.506 -2.686 H7 5PD 28 5PD H8 H8 H 0 1 N N N 329.139 190.419 283.881 1.191 -0.332 -1.564 H8 5PD 29 5PD H9 H9 H 0 1 N N N 330.258 189.240 284.645 2.589 0.138 -2.561 H9 5PD 30 5PD H10 H10 H 0 1 N N N 332.261 190.157 281.453 2.280 -3.150 -0.988 H10 5PD 31 5PD H11 H11 H 0 1 N N N 330.291 188.194 282.051 3.675 -2.295 1.410 H11 5PD 32 5PD H12 H12 H 0 1 N N N 328.786 191.212 280.163 0.137 -1.717 -1.182 H12 5PD 33 5PD H13 H13 H 0 1 N N N 331.472 192.258 279.991 -1.436 -2.016 1.145 H13 5PD 34 5PD H14 H14 H 0 1 N N N 330.069 193.284 280.445 -0.845 -0.338 1.079 H14 5PD 35 5PD H15 H15 H 0 1 N N N 329.940 191.522 278.010 -1.807 -0.089 -1.193 H15 5PD 36 5PD H16 H16 H 0 1 N N N 330.849 193.070 277.945 -2.398 -1.767 -1.127 H16 5PD 37 5PD H17 H17 H 0 1 N N N 329.822 194.809 277.379 -4.486 -0.101 -1.487 H17 5PD 38 5PD H18 H18 H 0 1 N N N 328.204 196.284 276.797 -6.059 -0.400 0.839 H18 5PD 39 5PD H19 H19 H 0 1 N N N 327.129 195.459 277.977 -5.468 1.278 0.774 H19 5PD 40 5PD H20 H20 H 0 1 N N N 326.101 194.256 276.392 -6.431 1.528 -1.498 H20 5PD 41 5PD H21 H21 H 0 1 N N N 327.620 193.971 275.476 -7.022 -0.150 -1.432 H21 5PD 42 5PD H22 H22 H 0 1 N N N 325.878 195.339 273.924 -9.134 1.556 -0.980 H22 5PD 43 5PD H23 H23 H 0 1 N N N 334.489 187.533 283.992 2.852 3.164 0.577 H23 5PD 44 # 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 5PD S06 C05 SING N N 1 5PD C05 C04 SING N N 2 5PD C04 N03 SING N N 3 5PD N03 C02 SING N N 4 5PD C02 O01 DOUB N N 5 5PD C02 C07 SING N N 6 5PD C07 C08 SING N N 7 5PD C08 N09 SING N N 8 5PD N09 C10 SING N N 9 5PD C10 O11 DOUB N N 10 5PD C10 C12 SING N N 11 5PD C12 O13 SING N N 12 5PD C12 C14 SING N N 13 5PD C14 C15 SING N N 14 5PD C14 C17 SING N N 15 5PD C14 C16 SING N N 16 5PD O21 P19 DOUB N N 17 5PD O18 P19 SING N N 18 5PD O18 C17 SING N N 19 5PD P19 O20 SING N N 20 5PD C15 H1 SING N N 21 5PD C15 H2 SING N N 22 5PD C15 H3 SING N N 23 5PD C17 H4 SING N N 24 5PD C17 H5 SING N N 25 5PD O20 H6 SING N N 26 5PD C16 H7 SING N N 27 5PD C16 H8 SING N N 28 5PD C16 H9 SING N N 29 5PD C12 H10 SING N N 30 5PD O13 H11 SING N N 31 5PD N09 H12 SING N N 32 5PD C08 H13 SING N N 33 5PD C08 H14 SING N N 34 5PD C07 H15 SING N N 35 5PD C07 H16 SING N N 36 5PD N03 H17 SING N N 37 5PD C04 H18 SING N N 38 5PD C04 H19 SING N N 39 5PD C05 H20 SING N N 40 5PD C05 H21 SING N N 41 5PD S06 H22 SING N N 42 5PD P19 H23 SING N N 43 # 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 5PD InChI InChI 1.03 "InChI=1S/C11H23N2O6PS/c1-11(2,7-19-20(17)18)9(15)10(16)13-4-3-8(14)12-5-6-21/h9,15,20-21H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,17,18)/t9-/m0/s1" 5PD InChIKey InChI 1.03 YXOTVSUMWFLVRX-VIFPVBQESA-N 5PD SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[PH](O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS" 5PD SMILES CACTVS 3.385 "CC(C)(CO[PH](O)=O)[CH](O)C(=O)NCCC(=O)NCCS" 5PD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)(COP(=O)O)[C@H](C(=O)NCCC(=O)NCCS)O" 5PD SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)(COP(=O)O)C(C(=O)NCCC(=O)NCCS)O" # 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 5PD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphinic 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 5PD "Create component" 2015-11-04 RCSB 5PD "Initial release" 2016-10-19 RCSB #