data_P0D # _chem_comp.id P0D _chem_comp.name "(2S)-3-[(S)-[(1R)-1-aminoethyl](phosphonooxy)phosphoryl]-2-benzylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-12 _chem_comp.pdbx_modified_date 2012-04-06 _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 351.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P0D _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 3VMM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 P0D O2 O2 O 0 1 N N N -0.471 -49.900 -9.405 2.003 -0.373 -1.992 O2 P0D 1 P0D C C C 0 1 N N N 0.256 -48.878 -9.215 1.578 -1.196 -1.021 C P0D 2 P0D O1 O1 O 0 1 N N N 1.345 -48.695 -9.818 1.510 -2.386 -1.223 O1 P0D 3 P0D "C2'" "C2'" C 0 1 N N S -0.168 -47.825 -8.226 1.185 -0.637 0.322 "C2'" P0D 4 P0D "C1'" "C1'" C 0 1 N N N -1.621 -47.427 -8.478 -0.042 -1.385 0.847 "C1'" P0D 5 P0D P1 P1 P 0 1 N N S -1.801 -46.061 -9.661 -1.526 -0.824 -0.051 P1 P0D 6 P0D O1P O1P O 0 1 N N N -1.242 -46.463 -10.964 -1.328 -1.024 -1.504 O1P P0D 7 P0D C2 C2 C 0 1 N N N -4.184 -46.744 -10.783 -3.177 -1.580 2.005 C2 P0D 8 P0D C1 C1 C 0 1 N N R -3.571 -45.701 -9.850 -2.972 -1.786 0.503 C1 P0D 9 P0D N1 N1 N 0 1 N N N -3.784 -44.369 -10.395 -2.745 -3.212 0.231 N1 P0D 10 P0D O2P O2P O 0 1 N N N -0.994 -44.739 -9.149 -1.775 0.738 0.247 O2P P0D 11 P0D P2 P2 P 0 1 N N N -1.498 -43.813 -7.926 -2.885 1.804 -0.227 P2 P0D 12 P0D O4P O4P O 0 1 N N N -1.983 -44.791 -6.892 -4.221 1.613 0.649 O4P P0D 13 P0D O3P O3P O 0 1 N N N -0.321 -42.971 -7.446 -2.317 3.297 -0.021 O3P P0D 14 P0D O5P O5P O 0 1 N N N -2.593 -42.999 -8.573 -3.197 1.588 -1.657 O5P P0D 15 P0D "C3'" "C3'" C 0 1 N N N -0.036 -48.386 -6.815 2.345 -0.808 1.305 "C3'" P0D 16 P0D C31 C31 C 0 1 Y N N 1.252 -49.102 -6.454 3.515 0.025 0.850 C31 P0D 17 P0D C33 C33 C 0 1 Y N N 2.483 -48.454 -6.545 4.519 -0.549 0.093 C33 P0D 18 P0D C35 C35 C 0 1 Y N N 3.637 -49.023 -6.027 5.593 0.215 -0.324 C35 P0D 19 P0D C36 C36 C 0 1 Y N N 3.578 -50.262 -5.401 5.662 1.554 0.015 C36 P0D 20 P0D C34 C34 C 0 1 Y N N 2.358 -50.921 -5.296 4.658 2.128 0.771 C34 P0D 21 P0D C32 C32 C 0 1 Y N N 1.205 -50.341 -5.811 3.582 1.365 1.185 C32 P0D 22 P0D H1 H1 H 0 1 N N N -0.061 -50.465 -10.049 2.244 -0.778 -2.836 H1 P0D 23 P0D H2 H2 H 0 1 N N N 0.476 -46.939 -8.329 0.948 0.422 0.220 H2 P0D 24 P0D H3 H3 H 0 1 N N N -2.069 -47.121 -7.521 0.092 -2.456 0.693 H3 P0D 25 P0D H4 H4 H 0 1 N N N -2.159 -48.302 -8.872 -0.164 -1.183 1.911 H4 P0D 26 P0D H5 H5 H 0 1 N N N -4.021 -47.749 -10.368 -3.345 -0.522 2.207 H5 P0D 27 P0D H6 H6 H 0 1 N N N -5.264 -46.559 -10.881 -4.041 -2.155 2.337 H6 P0D 28 P0D H7 H7 H 0 1 N N N -3.709 -46.675 -11.773 -2.289 -1.916 2.542 H7 P0D 29 P0D H8 H8 H 0 1 N N N -4.017 -45.789 -8.848 -3.859 -1.451 -0.034 H8 P0D 30 P0D H9 H9 H 0 1 N N N -3.382 -43.689 -9.782 -1.927 -3.547 0.718 H9 P0D 31 P0D H10 H10 H 0 1 N N N -3.352 -44.304 -11.294 -3.558 -3.760 0.470 H10 P0D 32 P0D H12 H12 H 0 1 N N N -2.928 -44.731 -6.817 -4.091 1.740 1.599 H12 P0D 33 P0D H13 H13 H 0 1 N N N -0.485 -42.056 -7.642 -2.934 3.993 -0.287 H13 P0D 34 P0D H14 H14 H 0 1 N N N -0.150 -47.545 -6.116 2.031 -0.483 2.297 H14 P0D 35 P0D H15 H15 H 0 1 N N N -0.860 -49.100 -6.668 2.638 -1.857 1.342 H15 P0D 36 P0D H16 H16 H 0 1 N N N 2.539 -47.490 -7.028 4.465 -1.594 -0.172 H16 P0D 37 P0D H17 H17 H 0 1 N N N 4.580 -48.504 -6.110 6.378 -0.233 -0.915 H17 P0D 38 P0D H18 H18 H 0 1 N N N 4.474 -50.711 -4.998 6.502 2.150 -0.311 H18 P0D 39 P0D H19 H19 H 0 1 N N N 2.306 -51.886 -4.813 4.712 3.173 1.037 H19 P0D 40 P0D H20 H20 H 0 1 N N N 0.260 -50.855 -5.713 2.796 1.814 1.773 H20 P0D 41 # 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 P0D O1P P1 DOUB N N 1 P0D C2 C1 SING N N 2 P0D N1 C1 SING N N 3 P0D C1 P1 SING N N 4 P0D O1 C DOUB N N 5 P0D P1 O2P SING N N 6 P0D P1 "C1'" SING N N 7 P0D O2 C SING N N 8 P0D C "C2'" SING N N 9 P0D O2P P2 SING N N 10 P0D O5P P2 DOUB N N 11 P0D "C1'" "C2'" SING N N 12 P0D "C2'" "C3'" SING N N 13 P0D P2 O3P SING N N 14 P0D P2 O4P SING N N 15 P0D "C3'" C31 SING N N 16 P0D C33 C31 DOUB Y N 17 P0D C33 C35 SING Y N 18 P0D C31 C32 SING Y N 19 P0D C35 C36 DOUB Y N 20 P0D C32 C34 DOUB Y N 21 P0D C36 C34 SING Y N 22 P0D O2 H1 SING N N 23 P0D "C2'" H2 SING N N 24 P0D "C1'" H3 SING N N 25 P0D "C1'" H4 SING N N 26 P0D C2 H5 SING N N 27 P0D C2 H6 SING N N 28 P0D C2 H7 SING N N 29 P0D C1 H8 SING N N 30 P0D N1 H9 SING N N 31 P0D N1 H10 SING N N 32 P0D O4P H12 SING N N 33 P0D O3P H13 SING N N 34 P0D "C3'" H14 SING N N 35 P0D "C3'" H15 SING N N 36 P0D C33 H16 SING N N 37 P0D C35 H17 SING N N 38 P0D C36 H18 SING N N 39 P0D C34 H19 SING N N 40 P0D C32 H20 SING N N 41 # 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 P0D SMILES ACDLabs 12.01 "O=C(O)C(CP(=O)(OP(=O)(O)O)C(N)C)Cc1ccccc1" P0D InChI InChI 1.03 "InChI=1S/C12H19NO7P2/c1-9(13)21(16,20-22(17,18)19)8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)(H2,17,18,19)/t9-,11-,21+/m1/s1" P0D InChIKey InChI 1.03 KXASHFLSUHEZCK-UODZXCQVSA-N P0D SMILES_CANONICAL CACTVS 3.370 "C[C@H](N)[P@](=O)(C[C@@H](Cc1ccccc1)C(O)=O)O[P](O)(O)=O" P0D SMILES CACTVS 3.370 "C[CH](N)[P](=O)(C[CH](Cc1ccccc1)C(O)=O)O[P](O)(O)=O" P0D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](N)[P@](=O)(C[C@@H](Cc1ccccc1)C(=O)O)OP(=O)(O)O" P0D SMILES "OpenEye OEToolkits" 1.7.6 "CC(N)P(=O)(CC(Cc1ccccc1)C(=O)O)OP(=O)(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 P0D "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-[(S)-[(1R)-1-aminoethyl](phosphonooxy)phosphoryl]-2-benzylpropanoic acid" P0D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[[(1R)-1-azanylethyl]-phosphonooxy-phosphoryl]methyl]-3-phenyl-propanoic 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 P0D "Create component" 2012-01-12 PDBJ #