data_PC
# 
_chem_comp.id                                    PC 
_chem_comp.name                                  PHOSPHOCHOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H15 N O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                         POC 
_chem_comp.formula_weight                        184.151 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PC 
_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        1B09 
_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 
PC P1  P1  P 0 1 N N N 134.277 187.641 -3.640 1.904  0.025  0.019  P1  PC 1  
PC O1  O1  O 0 1 N N N 135.312 187.540 -4.839 2.503  -1.302 0.281  O1  PC 2  
PC O3  O3  O 0 1 N N N 135.331 187.391 -2.445 1.872  0.296  -1.567 O3  PC 3  
PC O4  O4  O 0 1 N N N 133.973 189.121 -3.313 2.786  1.164  0.740  O4  PC 4  
PC O2  O2  O 0 1 N N N 133.170 186.531 -3.291 0.403  0.062  0.601  O2  PC 5  
PC C1  C1  C 0 1 N N N 132.849 185.353 -4.052 -0.293 -1.039 0.014  C1  PC 6  
PC C2  C2  C 0 1 N N N 131.763 184.466 -3.346 -1.734 -1.063 0.528  C2  PC 7  
PC N1  N1  N 1 1 N N N 130.740 183.554 -3.993 -2.459 0.105  0.009  N1  PC 8  
PC C3  C3  C 0 1 N N N 130.341 184.080 -5.286 -2.365 0.127  -1.457 C3  PC 9  
PC C4  C4  C 0 1 N N N 129.369 183.257 -3.521 -1.865 1.332  0.556  C4  PC 10 
PC C5  C5  C 0 1 N N N 131.215 182.170 -3.878 -3.870 0.023  0.408  C5  PC 11 
PC HO3 HO3 H 0 1 N N N 134.711 187.451 -1.727 1.475  1.169  -1.694 HO3 PC 12 
PC HO4 HO4 H 0 1 N N N 133.353 189.181 -2.595 3.676  1.108  0.364  HO4 PC 13 
PC H11 1H1 H 0 1 N N N 132.541 185.616 -5.090 0.204  -1.971 0.285  H11 PC 14 
PC H12 2H1 H 0 1 N N N 133.765 184.760 -4.282 -0.296 -0.931 -1.070 H12 PC 15 
PC H21 1H2 H 0 1 N N N 132.318 183.829 -2.618 -1.732 -1.034 1.618  H21 PC 16 
PC H22 2H2 H 0 1 N N N 131.181 185.160 -2.696 -2.226 -1.975 0.190  H22 PC 17 
PC H31 1H3 H 0 1 N N N 129.588 183.409 -5.762 -1.317 0.188  -1.753 H31 PC 18 
PC H32 2H3 H 0 1 N N N 129.973 185.130 -5.212 -2.805 -0.783 -1.863 H32 PC 19 
PC H33 3H3 H 0 1 N N N 131.218 184.258 -5.950 -2.902 0.994  -1.842 H33 PC 20 
PC H41 1H4 H 0 1 N N N 128.616 182.586 -3.997 -2.504 2.182  0.318  H41 PC 21 
PC H42 2H4 H 0 1 N N N 129.479 182.895 -2.472 -1.773 1.239  1.638  H42 PC 22 
PC H43 3H4 H 0 1 N N N 128.865 184.245 -3.404 -0.879 1.485  0.119  H43 PC 23 
PC H51 1H5 H 0 1 N N N 130.462 181.499 -4.354 -4.310 -0.888 0.001  H51 PC 24 
PC H52 2H5 H 0 1 N N N 132.238 182.031 -4.297 -3.940 0.006  1.495  H52 PC 25 
PC H53 3H5 H 0 1 N N N 131.442 181.880 -2.825 -4.407 0.890  0.022  H53 PC 26 
# 
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 
PC P1 O1  DOUB N N 1  
PC P1 O3  SING N N 2  
PC P1 O4  SING N N 3  
PC P1 O2  SING N N 4  
PC O3 HO3 SING N N 5  
PC O4 HO4 SING N N 6  
PC O2 C1  SING N N 7  
PC C1 C2  SING N N 8  
PC C1 H11 SING N N 9  
PC C1 H12 SING N N 10 
PC C2 N1  SING N N 11 
PC C2 H21 SING N N 12 
PC C2 H22 SING N N 13 
PC N1 C3  SING N N 14 
PC N1 C4  SING N N 15 
PC N1 C5  SING N N 16 
PC C3 H31 SING N N 17 
PC C3 H32 SING N N 18 
PC C3 H33 SING N N 19 
PC C4 H41 SING N N 20 
PC C4 H42 SING N N 21 
PC C4 H43 SING N N 22 
PC C5 H51 SING N N 23 
PC C5 H52 SING N N 24 
PC C5 H53 SING N N 25 
# 
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 
PC SMILES           ACDLabs              10.04 O=P(O)(O)OCC[N+](C)(C)C                                                                     
PC InChI            InChI                1.02b InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1/fC5H15NO4P/h7-8H/q+1 
PC InChIKey         InChI                1.02b YHHSONZFOIEMCP-JDXNDFPICG                                                                   
PC SMILES_CANONICAL CACTVS               3.341 C[N+](C)(C)CCO[P](O)(O)=O                                                                   
PC SMILES           CACTVS               3.341 C[N+](C)(C)CCO[P](O)(O)=O                                                                   
PC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CCOP(=O)(O)O                                                                     
PC SMILES           "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CCOP(=O)(O)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 
PC "SYSTEMATIC NAME" ACDLabs              10.04 N,N,N-trimethyl-2-(phosphonooxy)ethanaminium 
PC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trimethyl-(2-phosphonooxyethyl)azanium       
# 
