data_56W # _chem_comp.id 56W _chem_comp.name "(2R,6R)-2-{[(R)-[(3R)-3-(acetylamino)-3-carboxypropyl](hydroxy)phosphoryl]methyl}-6-aminoheptanedioic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H25 N2 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-06 _chem_comp.pdbx_modified_date 2016-01-15 _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 396.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 56W _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 5D2R _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 56W C1 C1 C 0 1 N N N -0.031 29.100 -8.217 5.393 -0.840 -0.197 C1 56W 1 56W C2 C2 C 0 1 N N N -0.884 27.956 -7.669 4.208 0.129 -0.217 C2 56W 2 56W C3 C3 C 0 1 N N N -0.023 26.826 -7.110 2.918 -0.638 0.078 C3 56W 3 56W C4 C4 C 0 1 N N R -0.684 25.467 -7.226 1.733 0.331 0.059 C4 56W 4 56W C5 C5 C 0 1 N N N -1.973 25.388 -6.455 1.875 1.321 1.186 C5 56W 5 56W C6 C6 C 0 1 N N N 0.272 24.290 -6.910 0.431 -0.454 0.230 C6 56W 6 56W C7 C7 C 0 1 N N N 1.185 22.108 -5.245 -2.518 -0.373 -0.170 C7 56W 7 56W C8 C8 C 0 1 N N N 0.078 21.126 -5.592 -3.684 0.479 -0.677 C8 56W 8 56W O1 O1 O 0 1 N N N -2.342 26.187 -5.610 2.826 1.259 1.928 O1 56W 9 56W O2 O2 O 0 1 N N N -0.756 23.926 -4.364 -0.780 1.123 -1.603 O2 56W 10 56W C9 C9 C 0 1 N N R 0.341 19.844 -4.805 -4.975 -0.342 -0.626 C9 56W 11 56W C10 C10 C 0 1 N N N -0.898 17.868 -4.088 -6.050 -1.735 1.059 C10 56W 12 56W O8 O3 O 0 1 N N N -2.572 31.184 -7.034 8.579 -1.196 0.343 O8 56W 13 56W C13 C11 C 0 1 N N N -1.377 30.887 -7.128 7.832 -1.043 -0.595 C13 56W 14 56W O7 O4 O 0 1 N N N -0.564 31.002 -6.086 8.025 -1.738 -1.727 O7 56W 15 56W C C12 C 0 1 N N R -0.782 30.435 -8.413 6.683 -0.073 -0.493 C 56W 16 56W N N1 N 0 1 N N N -1.899 30.333 -9.373 6.944 0.883 0.592 N 56W 17 56W O O5 O 0 1 N N N -2.773 24.389 -6.759 0.945 2.272 1.364 O 56W 18 56W P P1 P 0 1 N N N 0.595 23.819 -5.179 -0.981 0.604 -0.232 P 56W 19 56W O6 O6 O 0 1 N N N 1.744 24.574 -4.655 -1.087 1.837 0.798 O6 56W 20 56W C12 C13 C 0 1 N N N 1.689 19.294 -5.184 -6.100 0.453 -1.238 C12 56W 21 56W O5 O7 O 0 1 N N N 1.919 18.822 -6.290 -7.073 0.730 -0.578 O5 56W 22 56W O4 O8 O 0 1 N N N 2.670 19.339 -4.299 -6.020 0.853 -2.517 O4 56W 23 56W N1 N2 N 0 1 N N N -0.747 18.885 -4.948 -5.300 -0.654 0.768 N1 56W 24 56W O3 O9 O 0 1 N N N -0.091 17.647 -3.193 -6.455 -2.450 0.167 O3 56W 25 56W C11 C14 C 0 1 N N N -2.136 17.033 -4.270 -6.384 -2.056 2.493 C11 56W 26 56W H4 H1 H 0 1 N N N 0.798 29.274 -7.516 5.464 -1.306 0.785 H4 56W 27 56W H5 H2 H 0 1 N N N 0.373 28.789 -9.192 5.246 -1.609 -0.955 H5 56W 28 56W H7 H3 H 0 1 N N N -1.527 28.344 -6.866 4.355 0.898 0.541 H7 56W 29 56W H6 H4 H 0 1 N N N -1.511 27.558 -8.481 4.137 0.596 -1.199 H6 56W 30 56W H8 H5 H 0 1 N N N 0.927 26.802 -7.663 2.770 -1.407 -0.679 H8 56W 31 56W H9 H6 H 0 1 N N N 0.176 27.030 -6.048 2.989 -1.105 1.061 H9 56W 32 56W H10 H7 H 0 1 N N N -0.955 25.352 -8.286 1.715 0.863 -0.892 H10 56W 33 56W H12 H8 H 0 1 N N N -0.142 23.402 -7.409 0.449 -1.334 -0.412 H12 56W 34 56W H13 H9 H 0 1 N N N 1.245 24.542 -7.358 0.327 -0.764 1.270 H13 56W 35 56W H15 H10 H 0 1 N N N 1.600 21.839 -4.262 -2.713 -0.680 0.857 H15 56W 36 56W H16 H11 H 0 1 N N N 1.974 22.036 -6.008 -2.413 -1.256 -0.800 H16 56W 37 56W H17 H12 H 0 1 N N N -0.899 21.546 -5.311 -3.790 1.362 -0.047 H17 56W 38 56W H18 H13 H 0 1 N N N 0.089 20.913 -6.671 -3.490 0.786 -1.705 H18 56W 39 56W H1 H15 H 0 1 N N N 0.396 20.129 -3.744 -4.839 -1.268 -1.183 H1 56W 40 56W H24 H16 H 0 1 N N N -1.051 31.327 -5.338 8.775 -2.348 -1.745 H24 56W 41 56W H H17 H 0 1 N N N -0.065 31.191 -8.766 6.578 0.466 -1.434 H 56W 42 56W H3 H18 H 0 1 N N N -2.347 31.223 -9.460 6.220 1.583 0.640 H3 56W 43 56W H2 H19 H 0 1 N N N -1.547 30.049 -10.265 7.046 0.407 1.476 H2 56W 44 56W H11 H21 H 0 1 N N N -3.566 24.448 -6.239 1.080 2.885 2.101 H11 56W 45 56W H26 H22 H 0 1 N N N 1.487 25.035 -3.865 -1.219 1.571 1.718 H26 56W 46 56W H23 H23 H 0 1 N N N 3.459 18.973 -4.681 -6.766 1.360 -2.866 H23 56W 47 56W H19 H24 H 0 1 N N N -1.394 18.988 -5.703 -4.975 -0.082 1.482 H19 56W 48 56W H22 H25 H 0 1 N N N -2.166 16.249 -3.499 -7.316 -1.562 2.768 H22 56W 49 56W H21 H26 H 0 1 N N N -3.026 17.672 -4.177 -6.497 -3.134 2.607 H21 56W 50 56W H20 H27 H 0 1 N N N -2.121 16.568 -5.267 -5.581 -1.704 3.141 H20 56W 51 # 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 56W C1 C2 SING N N 1 56W C1 C SING N N 2 56W C2 C3 SING N N 3 56W C3 C4 SING N N 4 56W C4 C5 SING N N 5 56W C4 C6 SING N N 6 56W C5 O1 DOUB N N 7 56W C5 O SING N N 8 56W C6 P SING N N 9 56W C7 C8 SING N N 10 56W C7 P SING N N 11 56W C8 C9 SING N N 12 56W O2 P DOUB N N 13 56W C9 C12 SING N N 14 56W C9 N1 SING N N 15 56W C10 N1 SING N N 16 56W C10 O3 DOUB N N 17 56W C10 C11 SING N N 18 56W O8 C13 DOUB N N 19 56W C13 O7 SING N N 20 56W C13 C SING N N 21 56W C N SING N N 22 56W P O6 SING N N 23 56W C12 O5 DOUB N N 24 56W C12 O4 SING N N 25 56W C1 H4 SING N N 26 56W C1 H5 SING N N 27 56W C2 H7 SING N N 28 56W C2 H6 SING N N 29 56W C3 H8 SING N N 30 56W C3 H9 SING N N 31 56W C4 H10 SING N N 32 56W C6 H12 SING N N 33 56W C6 H13 SING N N 34 56W C7 H15 SING N N 35 56W C7 H16 SING N N 36 56W C8 H17 SING N N 37 56W C8 H18 SING N N 38 56W C9 H1 SING N N 39 56W O7 H24 SING N N 40 56W C H SING N N 41 56W N H3 SING N N 42 56W N H2 SING N N 43 56W O H11 SING N N 44 56W O6 H26 SING N N 45 56W O4 H23 SING N N 46 56W N1 H19 SING N N 47 56W C11 H22 SING N N 48 56W C11 H21 SING N N 49 56W C11 H20 SING N N 50 # 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 56W SMILES ACDLabs 12.01 "C(CCC(C(=O)O)CP(CCC(C(=O)O)NC(=O)C)(=O)O)C(C(=O)O)N" 56W InChI InChI 1.03 "InChI=1S/C14H25N2O9P/c1-8(17)16-11(14(22)23)5-6-26(24,25)7-9(12(18)19)3-2-4-10(15)13(20)21/h9-11H,2-7,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t9-,10+,11+/m0/s1" 56W InChIKey InChI 1.03 AWMPEAXWUINOES-HBNTYKKESA-N 56W SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H](CC[P](O)(=O)C[C@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O" 56W SMILES CACTVS 3.385 "CC(=O)N[CH](CC[P](O)(=O)C[CH](CCC[CH](N)C(O)=O)C(O)=O)C(O)=O" 56W SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)N[C@H](CCP(=O)(C[C@H](CCC[C@H](C(=O)O)N)C(=O)O)O)C(=O)O" 56W SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)NC(CCP(=O)(CC(CCCC(C(=O)O)N)C(=O)O)O)C(=O)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 56W "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,6R)-2-{[(R)-[(3R)-3-(acetylamino)-3-carboxypropyl](hydroxy)phosphoryl]methyl}-6-aminoheptanedioic acid" 56W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,6R)-2-[[[(3R)-3-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-oxidanyl-phosphoryl]methyl]-6-azanyl-heptanedioic 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 56W "Create component" 2015-08-06 RCSB 56W "Initial release" 2016-01-20 RCSB #