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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1 
144 InChIKey         InChI                1.02b DRDCQJADRSJFFD-UHFFFAOYAJ                             
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                                       
# 
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                   
# 
