data_PLT # _chem_comp.id PLT _chem_comp.name "[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-L-TRYPTOPHANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 433.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PLT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2TYS _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 PLT N1 N1 N 0 1 Y N N 86.155 13.530 12.024 2.921 1.631 2.832 N1 PLT 1 PLT C2 C2 C 0 1 Y N N 85.948 14.153 10.867 3.498 1.550 1.651 C2 PLT 2 PLT C2A C2A C 0 1 N N N 86.967 14.155 9.788 4.816 2.243 1.417 C2A PLT 3 PLT C3 C3 C 0 1 Y N N 84.718 14.812 10.688 2.905 0.838 0.618 C3 PLT 4 PLT O3 O3 O 0 1 N N N 84.400 15.437 9.577 3.503 0.758 -0.597 O3 PLT 5 PLT C4 C4 C 0 1 Y N N 83.806 14.813 11.749 1.680 0.193 0.855 C4 PLT 6 PLT C4A C4A C 0 1 N N N 82.493 15.511 11.533 1.011 -0.581 -0.207 C4A PLT 7 PLT C5 C5 C 0 1 Y N N 84.055 14.148 12.920 1.110 0.311 2.128 C5 PLT 8 PLT C6 C6 C 0 1 Y N N 85.280 13.497 13.060 1.769 1.045 3.093 C6 PLT 9 PLT C5A C5A C 0 1 N N N 83.081 14.147 14.069 -0.205 -0.353 2.440 C5A PLT 10 PLT O4P O4P O 0 1 N N N 81.826 13.477 13.736 -0.566 -0.081 3.796 O4P PLT 11 PLT P P P 0 1 N N N 81.252 12.261 14.459 -1.974 -0.817 4.059 P PLT 12 PLT O1P O1P O 0 1 N N N 79.961 12.072 13.893 -1.818 -2.273 3.838 O1P PLT 13 PLT O2P O2P O 0 1 N N N 81.118 12.682 15.971 -2.443 -0.552 5.576 O2P PLT 14 PLT O3P O3P O 0 1 N N N 82.058 11.032 14.294 -3.081 -0.236 3.045 O3P PLT 15 PLT N N N 0 1 N N N 81.767 15.449 10.350 1.555 -0.677 -1.376 N PLT 16 PLT CA CA C 0 1 N N S 80.464 16.057 10.132 0.891 -1.446 -2.432 CA PLT 17 PLT C C C 0 1 N N N 80.551 17.362 9.385 1.792 -2.569 -2.878 C PLT 18 PLT O O O 0 1 N N N 80.676 17.329 8.078 1.315 -3.598 -3.293 O PLT 19 PLT OXT OXT O 0 1 N N N 80.531 18.508 9.975 3.125 -2.425 -2.815 OXT PLT 20 PLT CB CB C 0 1 N N N 79.697 16.189 11.431 0.592 -0.529 -3.619 CB PLT 21 PLT CG CG C 0 1 Y N N 78.185 16.354 11.315 -0.308 0.592 -3.173 CG PLT 22 PLT CD1 CD1 C 0 1 Y N N 77.422 16.376 10.214 0.078 1.785 -2.694 CD1 PLT 23 PLT NE1 NE1 N 0 1 Y N N 76.067 16.565 10.642 -1.017 2.546 -2.393 NE1 PLT 24 PLT CE2 CE2 C 0 1 Y N N 76.044 16.641 11.952 -2.167 1.844 -2.680 CE2 PLT 25 PLT CZ2 CZ2 C 0 1 Y N N 74.968 16.805 12.758 -3.522 2.138 -2.568 CZ2 PLT 26 PLT CH2 CH2 C 0 1 Y N N 75.186 16.869 14.128 -4.459 1.202 -2.948 CH2 PLT 27 PLT CZ3 CZ3 C 0 1 Y N N 76.429 16.745 14.649 -4.065 -0.033 -3.442 CZ3 PLT 28 PLT CE3 CE3 C 0 1 Y N N 77.560 16.559 13.823 -2.740 -0.343 -3.559 CE3 PLT 29 PLT CD2 CD2 C 0 1 Y N N 77.339 16.513 12.441 -1.773 0.592 -3.186 CD2 PLT 30 PLT H2A1 1H2A H 0 0 N N N 86.793 14.677 8.818 5.632 1.564 1.662 H2A1 PLT 31 PLT H2A2 2H2A H 0 0 N N N 87.919 14.542 10.218 4.890 2.537 0.370 H2A2 PLT 32 PLT H2A3 3H2A H 0 0 N N N 87.228 13.094 9.562 4.878 3.129 2.048 H2A3 PLT 33 PLT HO3 HO3 H 0 1 N N N 83.569 15.882 9.456 3.174 1.501 -1.120 HO3 PLT 34 PLT H4A H4A H 0 1 N N N 82.017 16.126 12.315 0.068 -1.067 -0.009 H4A PLT 35 PLT H6 H6 H 0 1 N N N 85.554 12.959 13.983 1.335 1.140 4.077 H6 PLT 36 PLT H5A1 1H5A H 0 0 N N N 83.540 13.707 14.984 -0.976 0.035 1.774 H5A1 PLT 37 PLT H5A2 2H5A H 0 0 N N N 82.897 15.182 14.440 -0.111 -1.429 2.298 H5A2 PLT 38 PLT HOP2 2HOP H 0 0 N N N 80.760 11.925 16.420 -3.288 -1.009 5.691 HOP2 PLT 39 PLT HOP3 3HOP H 0 0 N N N 81.700 10.275 14.743 -3.152 0.711 3.222 HOP3 PLT 40 PLT HA HA H 0 1 N N N 79.887 15.366 9.472 -0.041 -1.860 -2.048 HA PLT 41 PLT HXT HXT H 0 1 N N N 80.585 19.331 9.503 3.703 -3.145 -3.101 HXT PLT 42 PLT HB1 1HB H 0 1 N N N 79.930 15.323 12.093 1.525 -0.116 -4.003 HB1 PLT 43 PLT HB2 2HB H 0 1 N N N 80.120 17.026 12.033 0.098 -1.101 -4.405 HB2 PLT 44 PLT HD1 HD1 H 0 1 N N N 77.818 16.264 9.190 1.104 2.097 -2.564 HD1 PLT 45 PLT HNE HNE H 0 1 N N N 75.218 16.637 10.080 -0.989 3.446 -2.033 HNE PLT 46 PLT HZ2 HZ2 H 0 1 N N N 73.959 16.882 12.318 -3.838 3.097 -2.185 HZ2 PLT 47 PLT HH2 HH2 H 0 1 N N N 74.344 17.023 14.824 -5.510 1.433 -2.860 HH2 PLT 48 PLT HZ3 HZ3 H 0 1 N N N 76.520 16.795 15.747 -4.813 -0.755 -3.735 HZ3 PLT 49 PLT HE3 HE3 H 0 1 N N N 78.575 16.453 14.240 -2.441 -1.307 -3.944 HE3 PLT 50 # 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 PLT N1 C2 DOUB Y N 1 PLT N1 C6 SING Y N 2 PLT C2 C2A SING N N 3 PLT C2 C3 SING Y N 4 PLT C2A H2A1 SING N N 5 PLT C2A H2A2 SING N N 6 PLT C2A H2A3 SING N N 7 PLT C3 O3 SING N N 8 PLT C3 C4 DOUB Y N 9 PLT O3 HO3 SING N N 10 PLT C4 C4A SING N N 11 PLT C4 C5 SING Y N 12 PLT C4A N DOUB N E 13 PLT C4A H4A SING N N 14 PLT C5 C6 DOUB Y N 15 PLT C5 C5A SING N N 16 PLT C6 H6 SING N N 17 PLT C5A O4P SING N N 18 PLT C5A H5A1 SING N N 19 PLT C5A H5A2 SING N N 20 PLT O4P P SING N N 21 PLT P O1P DOUB N N 22 PLT P O2P SING N N 23 PLT P O3P SING N N 24 PLT O2P HOP2 SING N N 25 PLT O3P HOP3 SING N N 26 PLT N CA SING N N 27 PLT CA C SING N N 28 PLT CA CB SING N N 29 PLT CA HA SING N N 30 PLT C O DOUB N N 31 PLT C OXT SING N N 32 PLT OXT HXT SING N N 33 PLT CB CG SING N N 34 PLT CB HB1 SING N N 35 PLT CB HB2 SING N N 36 PLT CG CD1 DOUB Y N 37 PLT CG CD2 SING Y N 38 PLT CD1 NE1 SING Y N 39 PLT CD1 HD1 SING N N 40 PLT NE1 CE2 SING Y N 41 PLT NE1 HNE SING N N 42 PLT CE2 CZ2 DOUB Y N 43 PLT CE2 CD2 SING Y N 44 PLT CZ2 CH2 SING Y N 45 PLT CZ2 HZ2 SING N N 46 PLT CH2 CZ3 DOUB Y N 47 PLT CH2 HH2 SING N N 48 PLT CZ3 CE3 SING Y N 49 PLT CZ3 HZ3 SING N N 50 PLT CE3 CD2 DOUB Y N 51 PLT CE3 HE3 SING N N 52 # 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 PLT SMILES ACDLabs 10.04 "O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C(=O)O)Cc3c2ccccc2nc3)C" PLT SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c1O" PLT SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2c[nH]c3ccccc23)C(O)=O)c1O" PLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)O" PLT SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2c[nH]c3c2cccc3)C(=O)O)O" PLT InChI InChI 1.03 "InChI=1S/C19H20N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-9,17,21,23H,6,10H2,1H3,(H,24,25)(H2,26,27,28)/b22-9+/t17-/m0/s1" PLT InChIKey InChI 1.03 MFRRQHVPLFTBMS-NUYDQDRBSA-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 PLT "SYSTEMATIC NAME" ACDLabs 10.04 "(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-tryptophan" PLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-(1H-indol-3-yl)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 PLT "Create component" 1999-07-08 RCSB PLT "Modify descriptor" 2011-06-04 RCSB #