data_PAT # _chem_comp.id PAT _chem_comp.name ALPHA-PHOSPHONO-TRYPTOPHAN _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H13 N2 O5 P" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-12 _chem_comp.pdbx_modified_date 2023-11-03 _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 284.205 _chem_comp.one_letter_code W _chem_comp.three_letter_code PAT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1I73 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 PAT N N N 0 1 N N N Y Y N 26.383 60.442 54.975 2.612 0.054 0.657 N PAT 1 PAT CA CA C 0 1 N N R Y N N 26.475 60.654 53.550 1.559 -0.681 1.370 CA PAT 2 PAT C C C 0 1 N N N Y N Y ? ? ? 2.188 -1.975 1.864 C PAT 3 PAT O O O 0 1 N N N Y N Y ? ? ? 2.227 -2.313 3.041 O PAT 4 PAT CB CB C 0 1 N N N N N N 27.758 61.253 53.048 0.406 -0.948 0.380 CB PAT 5 PAT CG CG C 0 1 Y N N N N N 28.626 61.937 54.046 -0.732 -1.758 0.940 CG PAT 6 PAT CD1 CD1 C 0 1 Y N N N N N 29.741 61.404 54.641 -0.815 -3.115 0.895 CD1 PAT 7 PAT CD2 CD2 C 0 1 Y N N N N N 28.525 63.275 54.542 -1.868 -1.238 1.588 CD2 PAT 8 PAT NE1 NE1 N 0 1 Y N N N N N 30.319 62.319 55.492 -1.989 -3.465 1.506 NE1 PAT 9 PAT CE2 CE2 C 0 1 Y N N N N N 29.583 63.475 55.448 -2.653 -2.339 1.939 CE2 PAT 10 PAT CE3 CE3 C 0 1 Y N N N N N 27.643 64.329 54.320 -2.323 0.053 1.920 CE3 PAT 11 PAT CZ2 CZ2 C 0 1 Y N N N N N 29.783 64.673 56.134 -3.875 -2.212 2.607 CZ2 PAT 12 PAT CZ3 CZ3 C 0 1 Y N N N N N 27.814 65.518 54.994 -3.544 0.196 2.588 CZ3 PAT 13 PAT CH2 CH2 C 0 1 Y N N N N N 28.886 65.678 55.895 -4.307 -0.921 2.926 CH2 PAT 14 PAT OXT OXT O 0 1 N Y N Y N Y ? ? ? 2.740 -2.726 0.875 OXT PAT 15 PAT P P P 0 1 N N N N N N 26.051 59.060 52.678 1.172 0.512 2.665 P PAT 16 PAT O1P O1P O 0 1 N N N N N N 24.565 58.814 52.829 0.551 1.790 2.181 O1P PAT 17 PAT O2P O2P O 0 1 N N N N N N 26.751 57.939 53.331 0.270 -0.317 3.724 O2P PAT 18 PAT O3P O3P O 0 1 N N N N N N 26.254 59.217 51.197 2.562 0.707 3.468 O3P PAT 19 PAT H H H 0 1 N N N Y Y N 26.866 59.574 55.205 3.468 -0.499 0.622 H PAT 20 PAT H2 HN2 H 0 1 N Y N Y Y N 26.700 61.169 55.617 2.333 0.223 -0.308 H2 PAT 21 PAT HB2 1HB H 0 1 N N N N N N 27.537 61.952 52.208 0.799 -1.470 -0.504 HB2 PAT 22 PAT HB3 2HB H 0 1 N N N N N N 28.349 60.471 52.517 0.000 0.000 0.000 HB3 PAT 23 PAT HD1 HD1 H 0 1 N N N N N N 30.119 60.384 54.461 -0.159 -3.874 0.491 HD1 PAT 24 PAT HE1 HE1 H 0 1 N N N N N N 31.153 62.166 56.060 -2.322 -4.412 1.622 HE1 PAT 25 PAT HE3 HE3 H 0 1 N N N N N N 26.807 64.222 53.609 -1.740 0.933 1.663 HE3 PAT 26 PAT HZ2 HZ2 H 0 1 N N N N N N 30.619 64.820 56.839 -4.470 -3.080 2.871 HZ2 PAT 27 PAT HZ3 HZ3 H 0 1 N N N N N N 27.097 66.337 54.813 -3.900 1.189 2.847 HZ3 PAT 28 PAT HH2 HH2 H 0 1 N N N N N N 29.029 66.629 56.435 -5.252 -0.788 3.445 HH2 PAT 29 PAT HXT HXT H 0 1 N Y N Y N Y -0.295 -0.677 -0.598 3.168 -3.553 1.181 HXT PAT 30 PAT HOP2 2HOP H 0 0 N N N N N N 26.535 57.127 52.887 -0.097 0.153 4.503 HOP2 PAT 31 PAT HOP3 3HOP H 0 0 N N N N N N 26.038 58.405 50.753 2.601 1.358 4.200 HOP3 PAT 32 # 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 PAT N CA SING N N 1 PAT N H SING N N 2 PAT N H2 SING N N 3 PAT CA C SING N N 4 PAT CA CB SING N N 5 PAT CA P SING N N 6 PAT C O DOUB N N 7 PAT C OXT SING N N 8 PAT CB CG SING N N 9 PAT CB HB2 SING N N 10 PAT CB HB3 SING N N 11 PAT CG CD1 DOUB Y N 12 PAT CG CD2 SING Y N 13 PAT CD1 NE1 SING Y N 14 PAT CD1 HD1 SING N N 15 PAT CD2 CE2 DOUB Y N 16 PAT CD2 CE3 SING Y N 17 PAT NE1 CE2 SING Y N 18 PAT NE1 HE1 SING N N 19 PAT CE2 CZ2 SING Y N 20 PAT CE3 CZ3 DOUB Y N 21 PAT CE3 HE3 SING N N 22 PAT CZ2 CH2 DOUB Y N 23 PAT CZ2 HZ2 SING N N 24 PAT CZ3 CH2 SING Y N 25 PAT CZ3 HZ3 SING N N 26 PAT CH2 HH2 SING N N 27 PAT OXT HXT SING N N 28 PAT P O1P DOUB N N 29 PAT P O2P SING N N 30 PAT P O3P SING N N 31 PAT O2P HOP2 SING N N 32 PAT O3P HOP3 SING N N 33 # 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 PAT SMILES ACDLabs 10.04 "O=C(O)C(N)(P(=O)(O)O)Cc2c1ccccc1nc2" PAT SMILES_CANONICAL CACTVS 3.341 "N[C@@](Cc1c[nH]c2ccccc12)(C(O)=O)[P](O)(O)=O" PAT SMILES CACTVS 3.341 "N[C](Cc1c[nH]c2ccccc12)(C(O)=O)[P](O)(O)=O" PAT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)C[C@@](C(=O)O)(N)P(=O)(O)O" PAT SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)(N)P(=O)(O)O" PAT InChI InChI 1.03 "InChI=1S/C11H13N2O5P/c12-11(10(14)15,19(16,17)18)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,13H,5,12H2,(H,14,15)(H2,16,17,18)" PAT InChIKey InChI 1.03 QNAXJEGUCRQKDR-UHFFFAOYSA-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 PAT "SYSTEMATIC NAME" ACDLabs 10.04 alpha-phosphono-L-tryptophan PAT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(1H-indol-3-yl)-2-phosphono-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 PAT "Create component" 2001-03-12 RCSB PAT "Modify descriptor" 2011-06-04 RCSB PAT "Modify backbone" 2023-11-03 PDBE #