data_P4D # _chem_comp.id P4D _chem_comp.name "(2R)-2-{[(S)-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl](hydroxy)phosphoryl]methyl}butanedioic acid" _chem_comp.type PEPTIDE-LIKE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "L-TYR-D-ASP PHOSPHINATE PSEUDODIPEPTIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-18 _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 331.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P4D _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 3S2N _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 P4D C1 C1 C 0 1 N N N -25.098 32.140 -15.350 -2.694 1.996 0.114 C1 P4D 1 P4D N1 N1 N 0 1 N N N -23.897 30.251 -16.460 -0.844 3.346 0.980 N1 P4D 2 P4D C2 C2 C 0 1 N N R -24.461 30.751 -15.188 -1.380 1.981 0.896 C2 P4D 3 P4D P3 P3 P 0 1 N N N -25.708 29.497 -14.734 -0.177 0.908 0.043 P3 P4D 4 P4D C4 C4 C 0 1 N N N -26.306 29.824 -13.064 1.390 0.891 0.975 C4 P4D 5 P4D C5 C5 C 0 1 N N R -27.842 29.998 -12.920 2.356 -0.105 0.329 C5 P4D 6 P4D C6 C6 C 0 1 N N N -28.647 28.816 -13.483 2.910 0.485 -0.942 C6 P4D 7 P4D C7 C7 C 0 1 N N N -28.135 30.331 -11.459 3.503 -0.401 1.296 C7 P4D 8 P4D C8 C8 C 0 1 N N N -27.702 31.727 -11.022 4.388 -1.473 0.712 C8 P4D 9 P4D CG CG C 0 1 Y N N -24.175 33.329 -15.268 -3.244 0.595 0.028 CG P4D 10 P4D OH OH O 0 1 N N N -21.720 36.703 -15.162 -4.747 -3.240 -0.207 OH P4D 11 P4D CZ CZ C 0 1 Y N N -22.534 35.583 -15.205 -4.252 -1.977 -0.129 CZ P4D 12 P4D O31 O31 O 0 1 N N N -25.007 28.159 -14.800 0.087 1.473 -1.441 O31 P4D 13 P4D O32 O32 O 0 1 N N N -26.904 29.542 -15.747 -0.716 -0.467 -0.041 O32 P4D 14 P4D O61 O61 O 0 1 N N N -29.866 28.942 -13.545 3.784 -0.215 -1.681 O61 P4D 15 P4D O62 O62 O 0 1 N N N -28.033 27.793 -13.853 2.567 1.589 -1.295 O62 P4D 16 P4D O81 O81 O 0 1 N N N -27.932 32.655 -11.820 4.127 -1.949 -0.367 O81 P4D 17 P4D O82 O82 O 0 1 N N N -27.139 31.831 -9.924 5.466 -1.897 1.391 O82 P4D 18 P4D CD1 CD1 C 0 1 Y N N -24.252 34.302 -16.263 -2.886 -0.223 -1.028 CD1 P4D 19 P4D CD2 CD2 C 0 1 Y N N -23.257 33.504 -14.237 -4.099 0.128 1.009 CD2 P4D 20 P4D CE1 CE1 C 0 1 Y N N -23.438 35.429 -16.234 -3.388 -1.508 -1.109 CE1 P4D 21 P4D CE2 CE2 C 0 1 Y N N -22.440 34.633 -14.204 -4.604 -1.156 0.933 CE2 P4D 22 P4D H1 H1 H 0 1 N N N -25.839 32.251 -14.545 -3.413 2.637 0.624 H1 P4D 23 P4D H1A H1A H 0 1 N N N -25.569 32.165 -16.344 -2.515 2.378 -0.891 H1A P4D 24 P4D HN1 HN1 H 0 1 N N N -23.493 29.348 -16.314 -0.670 3.723 0.060 HN1 P4D 25 P4D HN1A HN1A H 0 0 N N N -24.624 30.184 -17.143 -1.463 3.946 1.505 HN1A P4D 26 P4D H2 H2 H 0 1 N N N -23.689 30.881 -14.415 -1.559 1.599 1.901 H2 P4D 27 P4D H4 H4 H 0 1 N N N -26.011 28.971 -12.435 1.832 1.887 0.961 H4 P4D 28 P4D H4A H4A H 0 1 N N N -25.835 30.757 -12.722 1.196 0.593 2.006 H4A P4D 29 P4D H5 H5 H 0 1 N N N -28.187 30.833 -13.547 1.825 -1.029 0.100 H5 P4D 30 P4D H7 H7 H 0 1 N N N -29.222 30.255 -11.310 4.088 0.505 1.456 H7 P4D 31 P4D H7A H7A H 0 1 N N N -27.597 29.602 -10.835 3.097 -0.745 2.248 H7A P4D 32 P4D HOH HOH H 0 1 N N N -21.159 36.658 -14.397 -5.582 -3.306 -0.690 HOH P4D 33 P4D HO31 HO31 H 0 0 N N N -25.434 27.609 -15.446 0.442 2.372 -1.462 HO31 P4D 34 P4D HO61 HO61 H 0 0 N N N -30.248 28.153 -13.911 4.111 0.205 -2.489 HO61 P4D 35 P4D HO82 HO82 H 0 0 N N N -26.902 32.739 -9.774 6.003 -2.585 0.975 HO82 P4D 36 P4D HD1 HD1 H 0 1 N N N -24.957 34.178 -17.072 -2.214 0.143 -1.790 HD1 P4D 37 P4D HD2 HD2 H 0 1 N N N -23.177 32.761 -13.458 -4.374 0.767 1.835 HD2 P4D 38 P4D HE1 HE1 H 0 1 N N N -23.513 36.176 -17.010 -3.108 -2.146 -1.934 HE1 P4D 39 P4D HE2 HE2 H 0 1 N N N -21.734 34.766 -13.397 -5.276 -1.519 1.696 HE2 P4D 40 # # 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 P4D C1 CG SING N N 1 P4D C1 C2 SING N N 2 P4D C1 H1 SING N N 3 P4D C1 H1A SING N N 4 P4D N1 C2 SING N N 5 P4D N1 HN1 SING N N 6 P4D N1 HN1A SING N N 7 P4D C2 P3 SING N N 8 P4D C2 H2 SING N N 9 P4D O32 P3 DOUB N N 10 P4D O31 P3 SING N N 11 P4D P3 C4 SING N N 12 P4D C4 C5 SING N N 13 P4D C4 H4 SING N N 14 P4D C4 H4A SING N N 15 P4D C6 C5 SING N N 16 P4D C5 C7 SING N N 17 P4D C5 H5 SING N N 18 P4D O62 C6 DOUB N N 19 P4D O61 C6 SING N N 20 P4D C7 C8 SING N N 21 P4D C7 H7 SING N N 22 P4D C7 H7A SING N N 23 P4D O81 C8 DOUB N N 24 P4D C8 O82 SING N N 25 P4D CD1 CG DOUB Y N 26 P4D CG CD2 SING Y N 27 P4D CZ OH SING N N 28 P4D OH HOH SING N N 29 P4D CE1 CZ DOUB Y N 30 P4D CZ CE2 SING Y N 31 P4D O31 HO31 SING N N 32 P4D O61 HO61 SING N N 33 P4D O82 HO82 SING N N 34 P4D CD1 CE1 SING Y N 35 P4D CD1 HD1 SING N N 36 P4D CD2 CE2 DOUB Y N 37 P4D CD2 HD2 SING N N 38 P4D CE1 HE1 SING N N 39 P4D CE2 HE2 SING N N 40 # # 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 P4D SMILES ACDLabs 12.01 "O=C(O)C(CC(=O)O)CP(=O)(O)C(N)Cc1ccc(O)cc1" P4D SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1ccc(O)cc1)[P](O)(=O)C[C@H](CC(O)=O)C(O)=O" P4D SMILES CACTVS 3.370 "N[CH](Cc1ccc(O)cc1)[P](O)(=O)C[CH](CC(O)=O)C(O)=O" P4D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1C[C@H](N)P(=O)(C[C@H](CC(=O)O)C(=O)O)O)O" P4D SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1CC(N)P(=O)(CC(CC(=O)O)C(=O)O)O)O" P4D InChI InChI 1.03 "InChI=1S/C13H18NO7P/c14-11(5-8-1-3-10(15)4-2-8)22(20,21)7-9(13(18)19)6-12(16)17/h1-4,9,11,15H,5-7,14H2,(H,16,17)(H,18,19)(H,20,21)/t9-,11+/m0/s1" P4D InChIKey InChI 1.03 UESSIRUCJXFQBC-GXSJLCMTSA-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 P4D "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-{[(S)-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl](hydroxy)phosphoryl]methyl}butanedioic acid" P4D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-2-[[[(1R)-1-azanyl-2-(4-hydroxyphenyl)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 P4D "Create component" 2011-05-18 RCSB P4D "Modify synonyms" 2011-05-27 RCSB P4D "Modify aromatic_flag" 2011-06-04 RCSB P4D "Modify descriptor" 2011-06-04 RCSB P4D "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P4D _pdbx_chem_comp_synonyms.name "L-TYR-D-ASP PHOSPHINATE PSEUDODIPEPTIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##