data_BTL
# 
_chem_comp.id                                    BTL 
_chem_comp.name                                  "BETAINE ALDEHYDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[FORMYLMETHYL]TRIMETHYL-AMMONIUM, N,N,N-TRIMETHYL AMMONIUM ACETALDEHYDE" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2004-08-30 
_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                        102.155 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BTL 
_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        1WNB 
_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 
BTL O1  O1  O 0 1 N N N 47.269 41.464 65.335 2.561  -0.273 0.023  O1  BTL 1  
BTL C   C   C 0 1 N N N 46.668 42.398 65.910 1.576  0.416  -0.094 C   BTL 2  
BTL CA  CA  C 0 1 N N N 45.225 42.256 66.452 0.381  -0.100 -0.853 CA  BTL 3  
BTL N   N   N 1 1 N N N 44.691 43.429 67.207 -0.812 -0.024 0.001  N   BTL 4  
BTL C3  C3  C 0 1 N N N 44.070 44.457 66.353 -1.046 1.373  0.392  C3  BTL 5  
BTL C2  C2  C 0 1 N N N 43.499 43.126 68.022 -0.605 -0.841 1.205  C2  BTL 6  
BTL C1  C1  C 0 1 N N N 45.841 43.989 67.921 -1.977 -0.527 -0.738 C1  BTL 7  
BTL H   H   H 0 1 N N N 47.348 43.266 65.937 1.552  1.403  0.345  H   BTL 8  
BTL HA1 1HA H 0 1 N N N 45.144 41.336 67.076 0.554  -1.136 -1.143 HA1 BTL 9  
BTL HA2 2HA H 0 1 N N N 44.532 41.995 65.619 0.227  0.506  -1.746 HA2 BTL 10 
BTL H31 1H3 H 0 1 N N N 43.275 44.007 65.714 -0.182 1.746  0.941  H31 BTL 11 
BTL H32 2H3 H 0 1 N N N 43.671 45.333 66.917 -1.199 1.979  -0.501 H32 BTL 12 
BTL H33 3H3 H 0 1 N N N 44.781 44.791 65.562 -1.931 1.429  1.026  H33 BTL 13 
BTL H21 1H2 H 0 1 N N N 43.704 42.276 68.714 -1.490 -0.785 1.839  H21 BTL 14 
BTL H22 2H2 H 0 1 N N N 43.100 44.002 68.586 -0.432 -1.877 0.915  H22 BTL 15 
BTL H23 3H2 H 0 1 N N N 42.700 42.669 67.392 0.259  -0.467 1.753  H23 BTL 16 
BTL H11 1H1 H 0 1 N N N 46.703 44.236 67.259 -2.130 0.079  -1.631 H11 BTL 17 
BTL H12 2H1 H 0 1 N N N 45.442 44.865 68.485 -1.803 -1.564 -1.028 H12 BTL 18 
BTL H13 3H1 H 0 1 N N N 46.376 43.249 68.561 -2.862 -0.471 -0.104 H13 BTL 19 
# 
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 
BTL O1 C   DOUB N N 1  
BTL C  CA  SING N N 2  
BTL C  H   SING N N 3  
BTL CA N   SING N N 4  
BTL CA HA1 SING N N 5  
BTL CA HA2 SING N N 6  
BTL N  C3  SING N N 7  
BTL N  C2  SING N N 8  
BTL N  C1  SING N N 9  
BTL C3 H31 SING N N 10 
BTL C3 H32 SING N N 11 
BTL C3 H33 SING N N 12 
BTL C2 H21 SING N N 13 
BTL C2 H22 SING N N 14 
BTL C2 H23 SING N N 15 
BTL C1 H11 SING N N 16 
BTL C1 H12 SING N N 17 
BTL C1 H13 SING N N 18 
# 
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 
BTL SMILES           ACDLabs              10.04 O=CC[N+](C)(C)C                                  
BTL InChI            InChI                1.02b InChI=1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 
BTL InChIKey         InChI                1.02b SXKNCCSPZDCRFD-UHFFFAOYAL                        
BTL SMILES_CANONICAL CACTVS               3.341 C[N+](C)(C)CC=O                                  
BTL SMILES           CACTVS               3.341 C[N+](C)(C)CC=O                                  
BTL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CC=O                                  
BTL SMILES           "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CC=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 
BTL "SYSTEMATIC NAME" ACDLabs              10.04 N,N,N-trimethyl-2-oxoethanaminium 
BTL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trimethyl-(2-oxoethyl)azanium     
# 
