data_TRS # _chem_comp.id TRS _chem_comp.name "2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H12 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "TRIS BUFFER" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _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 TMN _chem_comp.formula_weight 122.143 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TRS _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 1C9O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 TRS C C C 0 1 N N N 63.354 58.802 2.996 0.013 -0.296 0.014 C TRS 1 TRS C1 C1 C 0 1 N N N 62.918 60.270 2.871 -0.042 0.986 0.848 C1 TRS 2 TRS C2 C2 C 0 1 N N N 63.074 58.126 1.645 1.263 -0.276 -0.869 C2 TRS 3 TRS C3 C3 C 0 1 N N N 62.585 57.996 4.079 -1.233 -0.384 -0.869 C3 TRS 4 TRS N N N 1 1 N N N 64.761 58.939 3.398 0.064 -1.460 0.908 N TRS 5 TRS O1 O1 O 0 1 N N N 61.753 60.364 2.097 -0.091 2.118 -0.022 O1 TRS 6 TRS O2 O2 O 0 1 N N N 62.822 59.013 0.579 2.429 -0.311 -0.044 O2 TRS 7 TRS O3 O3 O 0 1 N N N 63.365 57.496 5.176 -2.400 -0.403 -0.044 O3 TRS 8 TRS H11 1H1 H 0 1 N N N 62.796 60.755 3.867 -0.932 0.972 1.477 H11 TRS 9 TRS H12 2H1 H 0 1 N N N 63.735 60.915 2.473 0.846 1.049 1.477 H12 TRS 10 TRS H21 1H2 H 0 1 N N N 63.906 57.432 1.381 1.257 -1.145 -1.527 H21 TRS 11 TRS H22 2H2 H 0 1 N N N 62.237 57.395 1.745 1.269 0.633 -1.469 H22 TRS 12 TRS H31 1H3 H 0 1 N N N 61.735 58.604 4.468 -1.271 0.480 -1.532 H31 TRS 13 TRS H32 2H3 H 0 1 N N N 62.029 57.156 3.599 -1.194 -1.297 -1.463 H32 TRS 14 TRS HN1 1HN H 0 1 N N N 65.050 57.964 3.481 -0.760 -1.473 1.490 HN1 TRS 15 TRS HN2 2HN H 0 1 N N N 65.335 59.510 2.777 0.886 -1.402 1.490 HN2 TRS 16 TRS HN3 3HN H 0 1 N N N 64.920 59.510 4.227 0.100 -2.305 0.358 HN3 TRS 17 TRS HO1 HO1 H 0 1 N N N 61.483 61.271 2.019 -0.125 2.903 0.542 HO1 TRS 18 TRS HO2 HO2 H 0 1 N N N 62.648 58.595 -0.256 3.192 -0.297 -0.638 HO2 TRS 19 TRS HO3 HO3 H 0 1 N N N 62.894 57.003 5.838 -3.161 -0.459 -0.638 HO3 TRS 20 # # 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 TRS C C1 SING N N 1 TRS C C2 SING N N 2 TRS C C3 SING N N 3 TRS C N SING N N 4 TRS C1 O1 SING N N 5 TRS C1 H11 SING N N 6 TRS C1 H12 SING N N 7 TRS C2 O2 SING N N 8 TRS C2 H21 SING N N 9 TRS C2 H22 SING N N 10 TRS C3 O3 SING N N 11 TRS C3 H31 SING N N 12 TRS C3 H32 SING N N 13 TRS N HN1 SING N N 14 TRS N HN2 SING N N 15 TRS N HN3 SING N N 16 TRS O1 HO1 SING N N 17 TRS O2 HO2 SING N N 18 TRS O3 HO3 SING N N 19 # # 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 TRS SMILES ACDLabs 10.04 "OCC([NH3+])(CO)CO" TRS SMILES_CANONICAL CACTVS 3.341 "[NH3+]C(CO)(CO)CO" TRS SMILES CACTVS 3.341 "[NH3+]C(CO)(CO)CO" TRS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(CO)(CO)[NH3+])O" TRS SMILES "OpenEye OEToolkits" 1.5.0 "C(C(CO)(CO)[NH3+])O" TRS InChI InChI 1.03 "InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1" TRS InChIKey InChI 1.03 LENZDBCJOHFCAS-UHFFFAOYSA-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 TRS "SYSTEMATIC NAME" ACDLabs 10.04 "1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium" TRS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TRS "Create component" 1999-07-08 EBI TRS "Modify descriptor" 2011-06-04 RCSB TRS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id TRS _pdbx_chem_comp_synonyms.name "TRIS BUFFER" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##