data_P5D # _chem_comp.id P5D _chem_comp.name "(2R)-2-{[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]methyl}butanedioic acid" _chem_comp.type PEPTIDE-LIKE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "L-PHE-D-ASP PHOSPHINATE PSEUDODIPEPTIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-18 _chem_comp.pdbx_modified_date 2021-03-01 _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 315.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P5D _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 3S2M _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 P5D C1 C1 C 0 1 N N N -25.032 32.132 -15.303 -3.125 1.486 0.147 C1 P5D 1 P5D N1 N1 N 0 1 N N N -23.834 30.237 -16.376 -1.442 2.995 1.091 N1 P5D 2 P5D C2 C2 C 0 1 N N R -24.423 30.733 -15.114 -1.821 1.583 0.943 C2 P5D 3 P5D P3 P3 P 0 1 N N N -25.674 29.486 -14.664 -0.502 0.689 0.058 P3 P5D 4 P5D C4 C4 C 0 1 N N N -26.264 29.825 -12.995 1.051 0.805 1.006 C4 P5D 5 P5D C5 C5 C 0 1 N N R -27.802 29.983 -12.825 2.127 -0.047 0.329 C5 P5D 6 P5D C6 C6 C 0 1 N N N -28.607 28.796 -13.399 2.620 0.656 -0.909 C6 P5D 7 P5D C7 C7 C 0 1 N N N -28.071 30.301 -11.352 3.294 -0.257 1.296 C7 P5D 8 P5D C8 C8 C 0 1 N N N -27.638 31.695 -10.903 4.296 -1.197 0.676 C8 P5D 9 P5D CG CG C 0 1 Y N N -24.059 33.270 -15.219 -3.514 0.038 -0.005 CG P5D 10 P5D CZ CZ C 0 1 Y N N -22.260 35.391 -15.091 -4.227 -2.618 -0.284 CZ P5D 11 P5D O31 O31 O 0 1 N N N -24.982 28.154 -14.734 -0.292 1.345 -1.397 O31 P5D 12 P5D O32 O32 O 0 1 N N N -26.843 29.528 -15.720 -0.883 -0.733 -0.091 O32 P5D 13 P5D O61 O61 O 0 1 N N N -29.828 28.941 -13.465 3.571 0.090 -1.668 O61 P5D 14 P5D O62 O62 O 0 1 N N N -27.984 27.769 -13.766 2.158 1.729 -1.218 O62 P5D 15 P5D O81 O81 O 0 1 N N N -27.849 32.642 -11.683 4.097 -1.652 -0.425 O81 P5D 16 P5D O82 O82 O 0 1 N N N -27.085 31.768 -9.798 5.410 -1.528 1.348 O82 P5D 17 P5D CD1 CD1 C 0 1 Y N N -24.037 34.235 -16.219 -3.061 -0.688 -1.091 CD1 P5D 18 P5D CD2 CD2 C 0 1 Y N N -23.168 33.373 -14.154 -4.318 -0.565 0.943 CD2 P5D 19 P5D CE1 CE1 C 0 1 Y N N -23.142 35.297 -16.156 -3.418 -2.016 -1.230 CE1 P5D 20 P5D CE2 CE2 C 0 1 Y N N -22.271 34.433 -14.088 -4.675 -1.893 0.804 CE2 P5D 21 P5D H1 H1 H 0 1 N N N -25.783 32.277 -14.512 -3.914 2.021 0.676 H1 P5D 22 P5D H1A H1A H 0 1 N N N -25.493 32.162 -16.301 -2.983 1.930 -0.838 H1A P5D 23 P5D HN1 HN1 H 0 1 N N N -23.445 29.328 -16.228 -1.305 3.429 0.191 HN1 P5D 24 P5D HN1A HN1A H 0 0 N N N -24.545 30.185 -17.078 -2.128 3.498 1.634 HN1A P5D 25 P5D H2 H2 H 0 1 N N N -23.675 30.853 -14.316 -1.963 1.140 1.928 H2 P5D 26 P5D H4 H4 H 0 1 N N N -25.951 28.982 -12.361 1.380 1.844 1.041 H4 P5D 27 P5D H4A H4A H 0 1 N N N -25.802 30.769 -12.671 0.886 0.443 2.021 H4A P5D 28 P5D H5 H5 H 0 1 N N N -28.172 30.821 -13.434 1.704 -1.014 0.055 H5 P5D 29 P5D H7 H7 H 0 1 N N N -29.155 30.218 -11.185 3.772 0.700 1.501 H7 P5D 30 P5D H7A H7A H 0 1 N N N -27.518 29.568 -10.746 2.922 -0.685 2.227 H7A P5D 31 P5D HZ HZ H 0 1 N N N -21.562 36.213 -15.042 -4.505 -3.656 -0.394 HZ P5D 32 P5D HO31 HO31 H 0 0 N N N -25.395 27.617 -15.400 -0.040 2.278 -1.376 HO31 P5D 33 P5D HO61 HO61 H 0 0 N N N -30.221 28.159 -13.835 3.855 0.579 -2.452 HO61 P5D 34 P5D HO82 HO82 H 0 0 N N N -26.839 32.669 -9.625 6.023 -2.134 0.910 HO82 P5D 35 P5D HD1 HD1 H 0 1 N N N -24.721 34.159 -17.052 -2.429 -0.218 -1.829 HD1 P5D 36 P5D HD2 HD2 H 0 1 N N N -23.174 32.625 -13.375 -4.668 0.002 1.794 HD2 P5D 37 P5D HE1 HE1 H 0 1 N N N -23.134 36.046 -16.934 -3.064 -2.584 -2.078 HE1 P5D 38 P5D HE2 HE2 H 0 1 N N N -21.584 34.510 -13.258 -5.307 -2.363 1.543 HE2 P5D 39 # # 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 P5D C1 CG SING N N 1 P5D C1 C2 SING N N 2 P5D C1 H1 SING N N 3 P5D C1 H1A SING N N 4 P5D N1 C2 SING N N 5 P5D N1 HN1 SING N N 6 P5D N1 HN1A SING N N 7 P5D C2 P3 SING N N 8 P5D C2 H2 SING N N 9 P5D O32 P3 DOUB N N 10 P5D O31 P3 SING N N 11 P5D P3 C4 SING N N 12 P5D C4 C5 SING N N 13 P5D C4 H4 SING N N 14 P5D C4 H4A SING N N 15 P5D C6 C5 SING N N 16 P5D C5 C7 SING N N 17 P5D C5 H5 SING N N 18 P5D O62 C6 DOUB N N 19 P5D O61 C6 SING N N 20 P5D C7 C8 SING N N 21 P5D C7 H7 SING N N 22 P5D C7 H7A SING N N 23 P5D O81 C8 DOUB N N 24 P5D C8 O82 SING N N 25 P5D CD1 CG DOUB Y N 26 P5D CG CD2 SING Y N 27 P5D CE1 CZ DOUB Y N 28 P5D CZ CE2 SING Y N 29 P5D CZ HZ SING N N 30 P5D O31 HO31 SING N N 31 P5D O61 HO61 SING N N 32 P5D O82 HO82 SING N N 33 P5D CD1 CE1 SING Y N 34 P5D CD1 HD1 SING N N 35 P5D CD2 CE2 DOUB Y N 36 P5D CD2 HD2 SING N N 37 P5D CE1 HE1 SING N N 38 P5D CE2 HE2 SING N N 39 # # 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 P5D SMILES ACDLabs 12.01 "O=C(O)C(CC(=O)O)CP(=O)(O)C(N)Cc1ccccc1" P5D SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1ccccc1)[P](O)(=O)C[C@H](CC(O)=O)C(O)=O" P5D SMILES CACTVS 3.370 "N[CH](Cc1ccccc1)[P](O)(=O)C[CH](CC(O)=O)C(O)=O" P5D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C[C@H](N)P(=O)(C[C@H](CC(=O)O)C(=O)O)O" P5D SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CC(N)P(=O)(CC(CC(=O)O)C(=O)O)O" P5D InChI InChI 1.03 "InChI=1S/C13H18NO6P/c14-11(6-9-4-2-1-3-5-9)21(19,20)8-10(13(17)18)7-12(15)16/h1-5,10-11H,6-8,14H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11+/m0/s1" P5D InChIKey InChI 1.03 HUMGCALEJILOSC-WDEREUQCSA-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 P5D "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-{[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]methyl}butanedioic acid" P5D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-2-[[[(1R)-1-azanyl-2-phenyl-ethyl]-oxidanyl-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 P5D "Create component" 2011-05-18 RCSB P5D "Modify synonyms" 2011-05-27 RCSB P5D "Modify aromatic_flag" 2011-06-04 RCSB P5D "Modify descriptor" 2011-06-04 RCSB P5D "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P5D _pdbx_chem_comp_synonyms.name "L-PHE-D-ASP PHOSPHINATE PSEUDODIPEPTIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##