data_H4P
# 
_chem_comp.id                                    H4P 
_chem_comp.name                                  1-DEOXY-6-O-PHOSPHONO-1-[(PHOSPHONOMETHYL)AMINO]-L-THREO-HEXITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H19 N O11 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-19 
_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                        355.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H4P 
_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        1PCW 
_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 
H4P OA4  OA4  O 0 1 N N N 35.033 55.946 16.159 1.596  -0.678 -1.863 OA4  H4P 1  
H4P CA4  CA4  C 0 1 N N R 35.792 55.073 17.038 0.190  -0.604 -2.112 CA4  H4P 2  
H4P CA5  CA5  C 0 1 N N N 37.038 54.508 16.207 -0.053 0.113  -3.441 CA5  H4P 3  
H4P OP4  OP4  O 0 1 N N N 38.316 55.124 16.502 0.580  -0.609 -4.498 OP4  H4P 4  
H4P PA   PA   P 0 1 N N N 39.382 55.863 15.640 0.283  0.198  -5.858 PA   H4P 5  
H4P OP1  OP1  O 0 1 N N N 40.748 55.533 16.285 0.838  1.566  -5.751 OP1  H4P 6  
H4P OP2  OP2  O 0 1 N N N 39.388 55.477 14.142 0.973  -0.564 -7.097 OP2  H4P 7  
H4P OP3  OP3  O 0 1 N N N 39.049 57.368 15.778 -1.306 0.281  -6.097 OP3  H4P 8  
H4P CA3  CA3  C 0 1 N N R 34.731 54.069 17.698 -0.488 0.169  -0.981 CA3  H4P 9  
H4P OA3  OA3  O 0 1 N N N 34.001 53.311 16.695 -1.893 0.243  -1.231 OA3  H4P 10 
H4P CA2  CA2  C 0 1 N N R 35.346 53.044 18.770 -0.243 -0.549 0.346  CA2  H4P 11 
H4P OA2  OA2  O 0 1 N N N 35.738 51.720 18.308 -0.785 -1.869 0.281  OA2  H4P 12 
H4P CA1  CA1  C 0 1 N N R 34.298 52.928 19.977 -0.923 0.225  1.478  CA1  H4P 13 
H4P OA1  OA1  O 0 1 N N N 34.354 53.989 20.963 -0.381 1.545  1.544  OA1  H4P 14 
H4P C3   C3   C 0 1 N N N 34.235 51.618 20.892 -0.678 -0.493 2.806  C3   H4P 15 
H4P N    N    N 0 1 N N N 32.943 51.227 21.187 -1.330 0.249  3.892  N    H4P 16 
H4P C4   C4   C 0 1 N N N 32.123 50.531 20.324 -1.058 -0.489 5.132  C4   H4P 17 
H4P P    P    P 0 1 N N N 32.171 49.563 19.209 0.488  0.123  5.878  P    H4P 18 
H4P O1P  O1P  O 0 1 N N N 32.887 48.347 19.815 0.351  1.565  6.183  O1P  H4P 19 
H4P O2P  O2P  O 0 1 N N N 32.971 50.253 18.076 0.786  -0.686 7.237  O2P  H4P 20 
H4P O3P  O3P  O 0 1 N N N 30.660 49.422 18.870 1.704  -0.093 4.846  O3P  H4P 21 
H4P HA4  HA4  H 0 1 N N N 34.293 56.281 16.652 1.921  0.231  -1.826 HA4  H4P 22 
H4P H1   H1   H 0 1 N N N 36.293 55.540 17.917 -0.222 -1.612 -2.163 H1   H4P 23 
H4P HA51 1HA5 H 0 0 N N N 37.109 53.402 16.331 0.359  1.121  -3.391 HA51 H4P 24 
H4P HA52 2HA5 H 0 0 N N N 36.827 54.570 15.113 -1.125 0.169  -3.632 HA52 H4P 25 
H4P HP2  HP2  H 0 1 N N N 40.038 55.927 13.616 0.772  -0.049 -7.890 HP2  H4P 26 
H4P HP3  HP3  H 0 1 N N N 39.699 57.818 15.252 -1.627 -0.628 -6.161 HP3  H4P 27 
H4P HA3  HA3  H 0 1 N N N 34.040 54.747 18.250 -0.075 1.176  -0.931 HA3  H4P 28 
H4P H2   H2   H 0 1 N N N 33.372 52.716 17.086 -2.218 -0.666 -1.268 H2   H4P 29 
H4P HA2  HA2  H 0 1 N N N 36.327 53.482 19.066 0.828  -0.605 0.537  HA2  H4P 30 
H4P H3   H3   H 0 1 N N N 36.101 51.113 18.942 -1.732 -1.775 0.111  H3   H4P 31 
H4P HA1  HA1  H 0 1 N N N 33.412 52.948 19.299 -1.994 0.281  1.287  HA1  H4P 32 
H4P H4   H4   H 0 1 N N N 33.732 53.920 21.678 0.566  1.451  1.713  H4   H4P 33 
H4P H31  1H3  H 0 1 N N N 34.808 50.781 20.428 -1.091 -1.500 2.756  H31  H4P 34 
H4P H32  2H3  H 0 1 N N N 34.832 51.754 21.823 0.393  -0.549 2.997  H32  H4P 35 
H4P HN   HN   H 0 1 N N N 32.435 52.066 21.466 -0.848 1.133  3.969  HN   H4P 36 
H4P H41  1H4  H 0 1 N N N 31.443 50.009 21.038 -1.881 -0.341 5.831  H41  H4P 37 
H4P H42  2H4  H 0 1 N N N 31.527 51.358 19.871 -0.957 -1.550 4.908  H42  H4P 38 
H4P H2P  H2P  H 0 1 N N N 33.001 49.630 17.359 1.610  -0.332 7.598  H2P  H4P 39 
H4P H3P  H3P  H 0 1 N N N 30.690 48.799 18.153 1.759  -1.043 4.674  H3P  H4P 40 
# 
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 
H4P OA4 CA4  SING N N 1  
H4P OA4 HA4  SING N N 2  
H4P CA4 CA5  SING N N 3  
H4P CA4 CA3  SING N N 4  
H4P CA4 H1   SING N N 5  
H4P CA5 OP4  SING N N 6  
H4P CA5 HA51 SING N N 7  
H4P CA5 HA52 SING N N 8  
H4P OP4 PA   SING N N 9  
H4P PA  OP1  DOUB N N 10 
H4P PA  OP2  SING N N 11 
H4P PA  OP3  SING N N 12 
H4P OP2 HP2  SING N N 13 
H4P OP3 HP3  SING N N 14 
H4P CA3 OA3  SING N N 15 
H4P CA3 CA2  SING N N 16 
H4P CA3 HA3  SING N N 17 
H4P OA3 H2   SING N N 18 
H4P CA2 OA2  SING N N 19 
H4P CA2 CA1  SING N N 20 
H4P CA2 HA2  SING N N 21 
H4P OA2 H3   SING N N 22 
H4P CA1 OA1  SING N N 23 
H4P CA1 C3   SING N N 24 
H4P CA1 HA1  SING N N 25 
H4P OA1 H4   SING N N 26 
H4P C3  N    SING N N 27 
H4P C3  H31  SING N N 28 
H4P C3  H32  SING N N 29 
H4P N   C4   SING N N 30 
H4P N   HN   SING N N 31 
H4P C4  P    SING N N 32 
H4P C4  H41  SING N N 33 
H4P C4  H42  SING N N 34 
H4P P   O1P  DOUB N N 35 
H4P P   O2P  SING N N 36 
H4P P   O3P  SING N N 37 
H4P O2P H2P  SING N N 38 
H4P O3P H3P  SING N N 39 
# 
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 
H4P SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)C(O)CNCP(=O)(O)O                                                                                                               
H4P InChI            InChI                1.02b InChI=1/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-/m1/s1/f/h13-14,16-17H 
H4P InChIKey         InChI                1.02b YAEYOLVKVWEHNB-GZBWSKLCDP                                                                                                                             
H4P SMILES_CANONICAL CACTVS               3.341 O[C@H](CNC[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O                                                                                          
H4P SMILES           CACTVS               3.341 O[CH](CNC[P](O)(O)=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O                                                                                               
H4P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)NCP(=O)(O)O                                                                                           
H4P SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(C(COP(=O)(O)O)O)O)O)O)NCP(=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 
H4P "SYSTEMATIC NAME" ACDLabs              10.04 1-deoxy-6-O-phosphono-1-[(phosphonomethyl)amino]-D-mannitol                             
H4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl]amino]methylphosphonic acid" 
# 
