data_PY6
# 
_chem_comp.id                                    PY6 
_chem_comp.name                                  "2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H23 N2 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-18 
_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                        362.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PY6 
_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        1CQ8 
_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 
PY6 N1   N1   N 0 1 Y N N 26.650 3.747  -15.244 -3.763 -0.422 -0.869 N1   PY6 1  
PY6 C2   C2   C 0 1 Y N N 26.354 4.903  -15.944 -3.799 -0.014 0.383  C2   PY6 2  
PY6 C2A  C2A  C 0 1 N N N 27.026 4.858  -17.309 -5.092 -0.084 1.153  C2A  PY6 3  
PY6 C3   C3   C 0 1 Y N N 25.522 5.890  -15.298 -2.659 0.479  1.000  C3   PY6 4  
PY6 O3   O3   O 0 1 N N N 25.323 6.956  -16.106 -2.701 0.899  2.292  O3   PY6 5  
PY6 C4   C4   C 0 1 Y N N 24.991 5.735  -14.004 -1.471 0.538  0.277  C4   PY6 6  
PY6 C4A  C4A  C 0 1 N N N 24.116 6.792  -13.355 -0.209 1.068  0.908  C4A  PY6 7  
PY6 C5   C5   C 0 1 Y N N 25.381 4.487  -13.404 -1.479 0.104  -1.038 C5   PY6 8  
PY6 C6   C6   C 0 1 Y N N 26.176 3.516  -13.986 -2.654 -0.379 -1.582 C6   PY6 9  
PY6 C5A  C5A  C 0 1 N N N 24.931 4.077  -12.002 -0.218 0.148  -1.862 C5A  PY6 10 
PY6 O4P  O4P  O 0 1 N N N 23.812 4.682  -11.459 -0.486 -0.361 -3.170 O4P  PY6 11 
PY6 P    P    P 0 1 N N N 22.873 3.959  -10.405 0.895  -0.285 -3.992 P    PY6 12 
PY6 O1P  O1P  O 0 1 N N N 22.442 2.672  -10.842 1.921  -1.104 -3.309 O1P  PY6 13 
PY6 O2P  O2P  O 0 1 N N N 21.917 5.031  -9.968  0.665  -0.847 -5.483 O2P  PY6 14 
PY6 O3P  O3P  O 0 1 N N N 23.782 3.609  -9.273  1.392  1.244  -4.066 O3P  PY6 15 
PY6 N    N    N 0 1 N N N 24.595 8.077  -13.998 0.523  -0.037 1.538  N    PY6 16 
PY6 CA   CA   C 0 1 N N S 23.535 9.131  -13.920 1.735  0.543  2.131  CA   PY6 17 
PY6 C    C    C 0 1 N N N 24.062 10.390 -14.577 2.852  0.514  1.119  C    PY6 18 
PY6 O    O    O 0 1 N N N 24.596 10.109 -15.783 3.712  1.362  1.145  O    PY6 19 
PY6 CB   CB   C 0 1 N N N 23.122 9.388  -12.472 2.141  -0.270 3.362  CB   PY6 20 
PY6 CG   CG   C 0 1 N N N 24.257 9.786  -11.535 1.008  -0.241 4.389  CG   PY6 21 
PY6 CD   CD   C 0 1 N N N 23.832 9.744  -10.073 1.414  -1.054 5.619  CD   PY6 22 
PY6 CE   CE   C 0 1 N N N 23.836 8.344  -9.482  0.280  -1.025 6.646  CE   PY6 23 
PY6 OXT  OXT  O 0 1 N N N 24.011 11.570 -14.050 2.891  -0.452 0.189  OXT  PY6 24 
PY6 H2A1 1H2A H 0 0 N N N 26.787 5.789  -17.873 -5.644 0.846  1.023  H2A1 PY6 25 
PY6 H2A2 2H2A H 0 0 N N N 28.124 4.682  -17.231 -5.691 -0.916 0.782  H2A2 PY6 26 
PY6 H2A3 3H2A H 0 0 N N N 26.756 3.939  -17.880 -4.877 -0.235 2.211  H2A3 PY6 27 
PY6 HO3  HO3  H 0 1 N N N 24.775 7.605  -15.680 -2.926 1.839  2.272  HO3  PY6 28 
PY6 H4A1 1H4A H 0 0 N N N 23.020 6.607  -13.445 -0.465 1.811  1.663  H4A1 PY6 29 
PY6 H4A2 2H4A H 0 0 N N N 24.139 6.793  -12.240 0.414  1.527  0.142  H4A2 PY6 30 
PY6 H6   H6   H 0 1 N N N 26.426 2.579  -13.459 -2.665 -0.723 -2.606 H6   PY6 31 
PY6 H5A1 1H5A H 0 0 N N N 24.790 2.971  -11.977 0.129  1.178  -1.939 H5A1 PY6 32 
PY6 H5A2 2H5A H 0 0 N N N 25.786 4.202  -11.297 0.548  -0.460 -1.385 H5A2 PY6 33 
PY6 HOP2 2HOP H 0 0 N N N 21.354 4.597  -9.336  1.515  -0.784 -5.940 HOP2 PY6 34 
PY6 HOP3 3HOP H 0 0 N N N 23.219 3.175  -8.641  0.697  1.742  -4.517 HOP3 PY6 35 
PY6 HN2  HN2  H 0 1 N N N 24.909 7.926  -14.956 0.827  -0.646 0.793  HN2  PY6 36 
PY6 HA   HA   H 0 1 N N N 22.620 8.787  -14.457 1.538  1.573  2.425  HA   PY6 37 
PY6 HB1  1HB  H 0 1 N N N 22.308 10.149 -12.434 3.041  0.160  3.801  HB1  PY6 38 
PY6 HB2  2HB  H 0 1 N N N 22.580 8.502  -12.064 2.339  -1.300 3.067  HB2  PY6 39 
PY6 HG1  HG1  H 0 1 N N N 25.164 9.161  -11.710 0.108  -0.672 3.949  HG1  PY6 40 
PY6 HG2  HG2  H 0 1 N N N 24.674 10.783 -11.806 0.810  0.789  4.683  HG2  PY6 41 
PY6 HD1  HD1  H 0 1 N N N 24.457 10.433 -9.459  2.313  -0.623 6.059  HD1  PY6 42 
PY6 HD2  HD2  H 0 1 N N N 22.836 10.227 -9.937  1.611  -2.085 5.325  HD2  PY6 43 
PY6 HE1  HE1  H 0 1 N N N 23.524 8.313  -8.411  0.569  -1.605 7.523  HE1  PY6 44 
PY6 HE2  HE2  H 0 1 N N N 23.210 7.654  -10.095 0.083  0.004  6.941  HE2  PY6 45 
PY6 HE3  HE3  H 0 1 N N N 24.831 7.860  -9.618  -0.619 -1.456 6.207  HE3  PY6 46 
PY6 HXT  HXT  H 0 1 N N N 24.341 12.359 -14.462 3.607  -0.470 -0.459 HXT  PY6 47 
# 
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 
PY6 N1  C2   DOUB Y N 1  
PY6 N1  C6   SING Y N 2  
PY6 C2  C2A  SING N N 3  
PY6 C2  C3   SING Y N 4  
PY6 C2A H2A1 SING N N 5  
PY6 C2A H2A2 SING N N 6  
PY6 C2A H2A3 SING N N 7  
PY6 C3  O3   SING N N 8  
PY6 C3  C4   DOUB Y N 9  
PY6 O3  HO3  SING N N 10 
PY6 C4  C4A  SING N N 11 
PY6 C4  C5   SING Y N 12 
PY6 C4A N    SING N N 13 
PY6 C4A H4A1 SING N N 14 
PY6 C4A H4A2 SING N N 15 
PY6 C5  C6   DOUB Y N 16 
PY6 C5  C5A  SING N N 17 
PY6 C6  H6   SING N N 18 
PY6 C5A O4P  SING N N 19 
PY6 C5A H5A1 SING N N 20 
PY6 C5A H5A2 SING N N 21 
PY6 O4P P    SING N N 22 
PY6 P   O1P  DOUB N N 23 
PY6 P   O2P  SING N N 24 
PY6 P   O3P  SING N N 25 
PY6 O2P HOP2 SING N N 26 
PY6 O3P HOP3 SING N N 27 
PY6 N   CA   SING N N 28 
PY6 N   HN2  SING N N 29 
PY6 CA  C    SING N N 30 
PY6 CA  CB   SING N N 31 
PY6 CA  HA   SING N N 32 
PY6 C   O    DOUB N N 33 
PY6 C   OXT  SING N N 34 
PY6 CB  CG   SING N N 35 
PY6 CB  HB1  SING N N 36 
PY6 CB  HB2  SING N N 37 
PY6 CG  CD   SING N N 38 
PY6 CG  HG1  SING N N 39 
PY6 CG  HG2  SING N N 40 
PY6 CD  CE   SING N N 41 
PY6 CD  HD1  SING N N 42 
PY6 CD  HD2  SING N N 43 
PY6 CE  HE1  SING N N 44 
PY6 CE  HE2  SING N N 45 
PY6 CE  HE3  SING N N 46 
PY6 OXT HXT  SING N N 47 
# 
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 
PY6 SMILES           ACDLabs              10.04 O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCC                                                                                                                           
PY6 InChI            InChI                1.02b InChI=1/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1/f/h18,20-21H 
PY6 InChIKey         InChI                1.02b NHVFCSUYJRWFNW-OVPKRWDLDB                                                                                                                                          
PY6 SMILES_CANONICAL CACTVS               3.341 CCCC[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O                                                                                                                     
PY6 SMILES           CACTVS               3.341 CCCC[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O                                                                                                                      
PY6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O                                                                                                                      
PY6 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC(C(=O)O)NCc1c(cnc(c1O)C)COP(=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 
PY6 "SYSTEMATIC NAME" ACDLabs              10.04 N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-norleucine           
PY6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid" 
# 
