data_144 # _chem_comp.id 144 _chem_comp.name TRIS-HYDROXYMETHYL-METHYL-AMMONIUM _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 ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2001-09-06 _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 122.143 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 144 _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 1JVL _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 144 C1 C1 C 0 1 N N N -1.298 25.621 -2.597 0.000 1.490 0.902 C1 144 1 144 N N N 1 1 N N N -1.493 27.025 -2.263 0.000 0.318 0.016 N 144 2 144 C2 C2 C 0 1 N N N -2.966 27.272 -2.123 0.000 -0.908 0.826 C2 144 3 144 O2 O2 O 0 1 N N N -3.968 26.671 -1.442 0.000 -2.048 -0.036 O2 144 4 144 C3 C3 C 0 1 N N N -0.810 27.818 -3.363 -1.199 0.345 -0.831 C3 144 5 144 O3 O3 O 0 1 N N N -0.818 29.241 -3.145 -2.366 0.319 -0.007 O3 144 6 144 C4 C4 C 0 1 N N N -0.851 27.219 -0.934 1.199 0.345 -0.831 C4 144 7 144 O4 O4 O 0 1 N N N 0.546 26.654 -0.389 2.366 0.319 -0.007 O4 144 8 144 H11 1H1 H 0 1 N N N -0.203 25.437 -2.701 0.890 1.470 1.531 H11 144 9 144 H12 2H1 H 0 1 N N N -1.781 24.933 -1.864 0.000 2.400 0.302 H12 144 10 144 H13 3H1 H 0 1 N N N -1.874 25.309 -3.499 -0.890 1.470 1.531 H13 144 11 144 H21 1H2 H 0 1 N N N -3.023 28.334 -1.790 0.890 -0.928 1.455 H21 144 12 144 H22 2H2 H 0 1 N N N -3.332 27.278 -3.176 -0.890 -0.928 1.455 H22 144 13 144 HO2 HO2 H 0 1 N N N -4.900 26.827 -1.353 0.000 -2.829 0.534 HO2 144 14 144 H31 1H3 H 0 1 N N N 0.230 27.451 -3.523 -1.199 1.255 -1.432 H31 144 15 144 H32 2H3 H 0 1 N N N -1.250 27.570 -4.356 -1.199 -0.524 -1.489 H32 144 16 144 HO3 HO3 H 0 1 N N N -0.390 29.737 -3.833 -3.129 0.338 -0.601 HO3 144 17 144 H41 1H4 H 0 1 N N N -0.797 28.323 -0.792 1.199 -0.524 -1.489 H41 144 18 144 H42 2H4 H 0 1 N N N -1.612 26.889 -0.188 1.199 1.255 -1.432 H42 144 19 144 HO4 HO4 H 0 1 N N N 0.955 26.777 0.459 3.129 0.338 -0.601 HO4 144 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 144 C1 N SING N N 1 144 C1 H11 SING N N 2 144 C1 H12 SING N N 3 144 C1 H13 SING N N 4 144 N C2 SING N N 5 144 N C3 SING N N 6 144 N C4 SING N N 7 144 C2 O2 SING N N 8 144 C2 H21 SING N N 9 144 C2 H22 SING N N 10 144 O2 HO2 SING N N 11 144 C3 O3 SING N N 12 144 C3 H31 SING N N 13 144 C3 H32 SING N N 14 144 O3 HO3 SING N N 15 144 C4 O4 SING N N 16 144 C4 H41 SING N N 17 144 C4 H42 SING N N 18 144 O4 HO4 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 144 SMILES ACDLabs 10.04 "OC[N+](C)(CO)CO" 144 SMILES_CANONICAL CACTVS 3.341 "C[N+](CO)(CO)CO" 144 SMILES CACTVS 3.341 "C[N+](CO)(CO)CO" 144 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N+](CO)(CO)CO" 144 SMILES "OpenEye OEToolkits" 1.5.0 "C[N+](CO)(CO)CO" 144 InChI InChI 1.03 "InChI=1S/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1" 144 InChIKey InChI 1.03 DRDCQJADRSJFFD-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 144 "SYSTEMATIC NAME" ACDLabs 10.04 "hydroxy-N,N-bis(hydroxymethyl)-N-methylmethanaminium" 144 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tris(hydroxymethyl)-methyl-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 144 "Create component" 2001-09-06 RCSB 144 "Modify descriptor" 2011-06-04 RCSB #