data_P8D # _chem_comp.id P8D _chem_comp.name "phosphinate pseudodipeptide L-Ala-D-Asp" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2R)-2-{[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-23 _chem_comp.pdbx_modified_date 2020-06-17 _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 239.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P8D _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 3K5X _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 P8D C1 C1 C 0 1 N N N -24.977 32.089 -15.485 4.457 -0.307 0.384 C1 P8D 1 P8D N1 N1 N 0 1 N N N -23.779 30.172 -16.446 3.361 0.366 -1.700 N1 P8D 2 P8D C2 C2 C 0 1 N N R -24.401 30.687 -15.216 3.286 -0.565 -0.566 C2 P8D 3 P8D P3 P3 P 0 1 N N N -25.661 29.448 -14.741 1.715 -0.311 0.325 P3 P8D 4 P8D C4 C4 C 0 1 N N N -26.257 29.851 -13.078 0.319 -0.618 -0.806 C4 P8D 5 P8D C5 C5 C 0 1 N N R -27.788 30.040 -12.856 -0.995 -0.285 -0.097 C5 P8D 6 P8D C6 C6 C 0 1 N N N -28.601 28.824 -13.364 -1.156 1.212 -0.014 C6 P8D 7 P8D C7 C7 C 0 1 N N N -28.039 30.463 -11.393 -2.165 -0.881 -0.882 C7 P8D 8 P8D C8 C8 C 0 1 N N N -27.610 31.857 -10.916 -3.446 -0.660 -0.121 C8 P8D 9 P8D O31 O31 O 0 1 N N N -25.096 28.073 -14.713 1.650 1.081 0.823 O31 P8D 10 P8D O32 O32 O 0 1 N N N -26.874 29.518 -15.773 1.632 -1.330 1.568 O32 P8D 11 P8D O61 O61 O 0 1 N N N -29.829 28.936 -13.405 -2.243 1.738 0.572 O61 P8D 12 P8D O62 O62 O 0 1 N N N -27.986 27.799 -13.732 -0.308 1.937 -0.476 O62 P8D 13 P8D O81 O81 O 0 1 N N N -27.884 32.836 -11.636 -4.610 -1.102 -0.623 O81 P8D 14 P8D O82 O82 O 0 1 N N N -27.008 31.901 -9.827 -3.426 -0.084 0.941 O82 P8D 15 P8D H1 H1 H 0 1 N N N -25.443 32.477 -14.567 4.409 0.718 0.751 H1 P8D 16 P8D H1A H1A H 0 1 N N N -24.167 32.764 -15.798 4.401 -0.997 1.225 H1A P8D 17 P8D H1B H1B H 0 1 N N N -25.733 32.028 -16.282 5.396 -0.459 -0.149 H1B P8D 18 P8D HN1 HN1 H 0 1 N N N -23.404 29.261 -16.274 2.635 0.173 -2.374 HN1 P8D 19 P8D HN1A HN1A H 0 0 N N N -24.467 30.118 -17.170 3.318 1.323 -1.386 HN1A P8D 20 P8D H2 H2 H 0 1 N N N -23.692 30.816 -14.385 3.333 -1.590 -0.933 H2 P8D 21 P8D H4 H4 H 0 1 N N N -25.947 29.021 -12.426 0.423 0.010 -1.691 H4 P8D 22 P8D H4A H4A H 0 1 N N N -25.781 30.802 -12.798 0.315 -1.666 -1.104 H4A P8D 23 P8D H5 H5 H 0 1 N N N -28.171 30.863 -13.477 -0.981 -0.704 0.909 H5 P8D 24 P8D H7 H7 H 0 1 N N N -29.127 30.409 -11.242 -2.232 -0.397 -1.857 H7 P8D 25 P8D H7A H7A H 0 1 N N N -27.490 29.743 -10.768 -2.003 -1.951 -1.018 H7A P8D 26 P8D H12 H12 H 0 1 N N N -27.001 28.665 -16.171 1.670 -2.263 1.315 H12 P8D 27 P8D H13 H13 H 0 1 N N N -30.209 28.137 -13.752 -2.302 2.703 0.601 H13 P8D 28 P8D H16 H16 H 0 1 N N N -27.562 33.631 -11.227 -5.405 -0.937 -0.098 H16 P8D 29 # # 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 P8D C1 C2 SING N N 1 P8D C1 H1 SING N N 2 P8D C1 H1A SING N N 3 P8D C1 H1B SING N N 4 P8D N1 C2 SING N N 5 P8D N1 HN1 SING N N 6 P8D N1 HN1A SING N N 7 P8D C2 P3 SING N N 8 P8D C2 H2 SING N N 9 P8D P3 C4 SING N N 10 P8D P3 O31 DOUB N N 11 P8D P3 O32 SING N N 12 P8D C4 C5 SING N N 13 P8D C4 H4 SING N N 14 P8D C4 H4A SING N N 15 P8D C5 C6 SING N N 16 P8D C5 C7 SING N N 17 P8D C5 H5 SING N N 18 P8D C6 O61 SING N N 19 P8D C6 O62 DOUB N N 20 P8D C7 C8 SING N N 21 P8D C7 H7 SING N N 22 P8D C7 H7A SING N N 23 P8D C8 O81 SING N N 24 P8D C8 O82 DOUB N N 25 P8D O32 H12 SING N N 26 P8D O61 H13 SING N N 27 P8D O81 H16 SING N N 28 # # 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 P8D SMILES ACDLabs 11.02 "O=P(O)(C(N)C)CC(C(=O)O)CC(=O)O" P8D SMILES_CANONICAL CACTVS 3.352 "C[C@H](N)[P](O)(=O)C[C@H](CC(O)=O)C(O)=O" P8D SMILES CACTVS 3.352 "C[CH](N)[P](O)(=O)C[CH](CC(O)=O)C(O)=O" P8D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](N)[P@@](=O)(C[C@H](CC(=O)O)C(=O)O)O" P8D SMILES "OpenEye OEToolkits" 1.7.0 "CC(N)P(=O)(CC(CC(=O)O)C(=O)O)O" P8D InChI InChI 1.03 "InChI=1S/C7H14NO6P/c1-4(8)15(13,14)3-5(7(11)12)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5+/m1/s1" P8D InChIKey InChI 1.03 LWODXTSWCZWQHR-UHNVWZDZSA-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 P8D "SYSTEMATIC NAME" ACDLabs 11.02 "(2R)-2-{[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid" P8D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-[[[(1R)-1-azanylethyl]-hydroxy-phosphoryl]methyl]butanedioic 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 P8D "Create component" 2009-10-23 RCSB P8D "Modify descriptor" 2011-06-04 RCSB P8D "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P8D _pdbx_chem_comp_synonyms.name "(2R)-2-{[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##