data_NCH
# 
_chem_comp.id                                    NCH 
_chem_comp.name                                  P-NITROPHENYL-PHOSPHOCHOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H18 N2 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-12-09 
_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                        305.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NCH 
_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        1DL7 
_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 
NCH O4  O4  O 0  1 N N N 106.049 23.874 17.730 -0.514 0.649  -0.942 O4  NCH 1  
NCH P1  P1  P 0  1 N N S 106.549 23.780 19.109 -0.735 -0.521 -0.063 P1  NCH 2  
NCH O1  O1  O 0  1 N N N 107.432 22.601 19.243 -0.287 -1.862 -0.832 O1  NCH 3  
NCH O3  O3  O 0  1 N N N 107.335 25.089 19.476 0.138  -0.356 1.280  O3  NCH 4  
NCH O2  O2  O 0  1 N N N 105.329 23.556 20.133 -2.296 -0.618 0.320  O2  NCH 5  
NCH C1  C1  C 0  1 N N N 104.402 22.582 19.670 -3.022 -0.643 -0.910 C1  NCH 6  
NCH C2  C2  C 0  1 N N N 103.845 21.786 20.817 -4.521 -0.735 -0.616 C2  NCH 7  
NCH N1  N1  N 1  1 N N N 102.508 21.270 20.374 -4.974 0.513  0.012  N1  NCH 8  
NCH C3  C3  C 0  1 N N N 102.678 20.214 19.301 -4.619 1.651  -0.847 C3  NCH 9  
NCH C5  C5  C 0  1 N N N 101.649 22.426 19.900 -4.324 0.666  1.321  C5  NCH 10 
NCH C4  C4  C 0  1 N N N 101.812 20.433 21.437 -6.431 0.470  0.191  C4  NCH 11 
NCH C1A C1A C 0  1 Y N N 107.388 28.242 16.432 4.049  0.217  0.099  C1A NCH 12 
NCH N1A N1A N 1  1 N N N 107.388 29.284 15.439 5.451  0.422  -0.326 N1A NCH 13 
NCH O1N O1N O -1 1 N N N 108.602 29.880 15.070 5.869  1.549  -0.525 O1N NCH 14 
NCH O2N O2N O 0  1 N N N 106.133 29.627 14.918 6.189  -0.536 -0.476 O2N NCH 15 
NCH C2A C2A C 0  1 Y N N 108.552 27.828 17.017 3.213  1.305  0.269  C2A NCH 16 
NCH C3A C3A C 0  1 Y N N 108.522 26.830 17.965 1.903  1.116  0.664  C3A NCH 17 
NCH C4A C4A C 0  1 Y N N 107.338 26.226 18.345 1.426  -0.167 0.891  C4A NCH 18 
NCH C5A C5A C 0  1 Y N N 106.180 26.665 17.751 2.268  -1.257 0.725  C5A NCH 19 
NCH C6A C6A C 0  1 Y N N 106.212 27.668 16.795 3.576  -1.063 0.324  C6A NCH 20 
NCH HO1 HO1 H 0  1 N N N 107.755 22.540 20.134 -0.447 -2.599 -0.226 HO1 NCH 21 
NCH H11 1H1 H 0  1 N N N 103.592 23.042 19.056 -2.713 -1.509 -1.497 H11 NCH 22 
NCH H12 2H1 H 0  1 N N N 104.851 21.923 18.890 -2.817 0.268  -1.472 H12 NCH 23 
NCH H21 1H2 H 0  1 N N N 104.532 20.982 21.169 -4.708 -1.571 0.058  H21 NCH 24 
NCH H22 2H2 H 0  1 N N N 103.800 22.360 21.771 -5.065 -0.891 -1.548 H22 NCH 25 
NCH H31 1H3 H 0  1 N N N 101.684 19.830 18.971 -3.537 1.682  -0.979 H31 NCH 26 
NCH H32 2H3 H 0  1 N N N 103.283 20.588 18.442 -5.101 1.537  -1.818 H32 NCH 27 
NCH H33 3H3 H 0  1 N N N 103.351 19.389 19.632 -4.955 2.577  -0.380 H33 NCH 28 
NCH H51 1H5 H 0  1 N N N 100.655 22.042 19.570 -4.788 1.490  1.862  H51 NCH 29 
NCH H52 2H5 H 0  1 N N N 101.556 23.225 20.671 -4.439 -0.255 1.893  H52 NCH 30 
NCH H53 3H5 H 0  1 N N N 102.152 23.026 19.106 -3.264 0.875  1.178  H53 NCH 31 
NCH H41 1H4 H 0  1 N N N 100.818 20.049 21.107 -6.913 0.357  -0.780 H41 NCH 32 
NCH H42 2H4 H 0  1 N N N 102.467 19.598 21.778 -6.694 -0.374 0.828  H42 NCH 33 
NCH H43 3H4 H 0  1 N N N 101.723 20.998 22.393 -6.767 1.396  0.657  H43 NCH 34 
NCH H2A H2A H 0  1 N N N 109.507 28.295 16.726 3.584  2.303  0.092  H2A NCH 35 
NCH H3A H3A H 0  1 N N N 109.468 26.506 18.430 1.250  1.966  0.796  H3A NCH 36 
NCH H5A H5A H 0  1 N N N 105.218 26.209 18.043 1.900  -2.257 0.901  H5A NCH 37 
NCH H6A H6A H 0  1 N N N 105.282 28.016 16.313 4.231  -1.911 0.190  H6A NCH 38 
# 
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 
NCH O4  P1  DOUB N N 1  
NCH P1  O1  SING N N 2  
NCH P1  O3  SING N N 3  
NCH P1  O2  SING N N 4  
NCH O1  HO1 SING N N 5  
NCH O3  C4A SING N N 6  
NCH O2  C1  SING N N 7  
NCH C1  C2  SING N N 8  
NCH C1  H11 SING N N 9  
NCH C1  H12 SING N N 10 
NCH C2  N1  SING N N 11 
NCH C2  H21 SING N N 12 
NCH C2  H22 SING N N 13 
NCH N1  C3  SING N N 14 
NCH N1  C5  SING N N 15 
NCH N1  C4  SING N N 16 
NCH C3  H31 SING N N 17 
NCH C3  H32 SING N N 18 
NCH C3  H33 SING N N 19 
NCH C5  H51 SING N N 20 
NCH C5  H52 SING N N 21 
NCH C5  H53 SING N N 22 
NCH C4  H41 SING N N 23 
NCH C4  H42 SING N N 24 
NCH C4  H43 SING N N 25 
NCH C1A N1A SING N N 26 
NCH C1A C2A DOUB Y N 27 
NCH C1A C6A SING Y N 28 
NCH N1A O1N SING N N 29 
NCH N1A O2N DOUB N N 30 
NCH C2A C3A SING Y N 31 
NCH C2A H2A SING N N 32 
NCH C3A C4A DOUB Y N 33 
NCH C3A H3A SING N N 34 
NCH C4A C5A SING Y N 35 
NCH C5A C6A DOUB Y N 36 
NCH C5A H5A SING N N 37 
NCH C6A H6A SING N N 38 
# 
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 
NCH SMILES           ACDLabs              10.04 [O-][N+](=O)c1ccc(OP(=O)(OCC[N+](C)(C)C)O)cc1                                                                          
NCH InChI            InChI                1.02b InChI=1/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3/p+1/fC11H18N2O6P/h16H/q+1 
NCH InChIKey         InChI                1.02b NAIXASFEPQPICN-RPTPJETHCQ                                                                                              
NCH SMILES_CANONICAL CACTVS               3.341 C[N+](C)(C)CCO[P@@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O                                                                      
NCH SMILES           CACTVS               3.341 C[N+](C)(C)CCO[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O                                                                        
NCH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CCO[P@](=O)(O)Oc1ccc(cc1)[N+](=O)[O-]                                                                       
NCH SMILES           "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CCOP(=O)(O)Oc1ccc(cc1)[N+](=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 
NCH "SYSTEMATIC NAME" ACDLabs              10.04 2-{[(S)-hydroxy(4-nitrophenoxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium 
NCH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[hydroxy-(4-nitrophenoxy)phosphoryl]oxyethyl-trimethyl-azanium           
# 
