data_RAN
# 
_chem_comp.id                                    RAN 
_chem_comp.name                                  "PHOSPHORIC ACID MONO-[3,4,6-TRIHYDROXY-5-(1-HYDROXY-ETHYLAMINO)-TETRAHYDRO-PYRAN-2-YLMETHYL] ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H18 N O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-11-01 
_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                        303.204 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RAN 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
RAN C1   C1   C 0 1 N N S -42.163 -32.300 -12.161 0.975  -0.283 1.500  C1   RAN 1  
RAN O1   O1   O 0 1 N N N -41.863 -33.776 -11.874 0.921  -1.708 1.409  O1   RAN 2  
RAN C2   C2   C 0 1 N N R -43.680 -32.064 -12.074 -0.139 0.209  2.426  C2   RAN 3  
RAN N2   N2   N 0 1 N N N -44.190 -32.434 -10.759 0.053  -0.353 3.770  N2   RAN 4  
RAN C7   C7   C 0 1 N N R -44.098 -31.566 -9.732  0.890  0.599  4.510  C7   RAN 5  
RAN O7   O7   O 0 1 N N N -43.519 -30.285 -9.862  2.268  0.268  4.324  O7   RAN 6  
RAN C8   C8   C 0 1 N N N -44.643 -31.987 -8.363  0.546  0.530  6.000  C8   RAN 7  
RAN C3   C3   C 0 1 N N R -44.411 -32.859 -13.189 -1.492 -0.246 1.869  C3   RAN 8  
RAN O3   O3   O 0 1 N N N -45.802 -32.612 -13.175 -2.551 0.331  2.634  O3   RAN 9  
RAN C4   C4   C 0 1 N N S -43.822 -32.520 -14.610 -1.601 0.214  0.410  C4   RAN 10 
RAN O4   O4   O 0 1 N N N -44.371 -33.335 -15.625 -2.787 -0.326 -0.175 O4   RAN 11 
RAN C5   C5   C 0 1 N N R -42.243 -32.639 -14.621 -0.376 -0.279 -0.362 C5   RAN 12 
RAN O5   O5   O 0 1 N N N -41.679 -31.922 -13.480 0.808  0.279  0.201  O5   RAN 13 
RAN C6   C6   C 0 1 N N N -41.585 -32.050 -15.840 -0.494 0.149  -1.826 C6   RAN 14 
RAN O6   O6   O 0 1 N N N -41.804 -30.857 -16.102 0.645  -0.315 -2.552 O6   RAN 15 
RAN P    P    P 0 1 N N N -42.454 -30.722 -17.630 0.455  0.168  -4.076 P    RAN 16 
RAN O1P  O1P  O 0 1 N N N -41.511 -31.206 -18.651 0.373  1.645  -4.117 O1P  RAN 17 
RAN O2P  O2P  O 0 1 N N N -42.744 -29.327 -17.958 1.710  -0.324 -4.956 O2P  RAN 18 
RAN O3P  O3P  O 0 1 N N N -43.695 -31.515 -17.727 -0.899 -0.461 -4.674 O3P  RAN 19 
RAN H1   H1   H 0 1 N N N -41.639 -31.671 -11.403 1.941  0.017  1.904  H1   RAN 20 
RAN HO1  HO1  H 0 1 N N N -40.925 -33.921 -11.927 1.638  -1.978 0.818  HO1  RAN 21 
RAN H2   H2   H 0 1 N N N -43.876 -30.976 -12.224 -0.114 1.297  2.480  H2   RAN 22 
RAN HN2  HN2  H 0 1 N N N -43.753 -33.312 -10.479 0.600  -1.193 3.657  HN2  RAN 23 
RAN H7   H7   H 0 1 N N N -43.742 -31.272 -10.747 0.706  1.608  4.141  H7   RAN 24 
RAN HO7  HO7  H 0 1 N N N -43.454 -29.673 -9.138  2.388  -0.629 4.663  HO7  RAN 25 
RAN H81  1H8  H 0 1 N N N -44.566 -31.268 -7.513  1.167  1.237  6.549  H81  RAN 26 
RAN H82  2H8  H 0 1 N N N -45.707 -32.298 -8.478  -0.504 0.782  6.142  H82  RAN 27 
RAN H83  3H8  H 0 1 N N N -44.167 -32.950 -8.065  0.730  -0.478 6.369  H83  RAN 28 
RAN H3   H3   H 0 1 N N N -44.243 -33.941 -12.980 -1.557 -1.333 1.915  H3   RAN 29 
RAN HO3  HO3  H 0 1 N N N -46.249 -33.098 -13.857 -3.380 0.025  2.240  HO3  RAN 30 
RAN H4   H4   H 0 1 N N N -44.107 -31.463 -14.825 -1.641 1.302  0.375  H4   RAN 31 
RAN HO4  HO4  H 0 1 N N N -44.015 -33.130 -16.482 -2.812 -0.016 -1.091 HO4  RAN 32 
RAN H5   H5   H 0 1 N N N -42.043 -33.735 -14.596 -0.326 -1.366 -0.306 H5   RAN 33 
RAN H61  1H6  H 0 1 N N N -40.483 -32.213 -15.775 -1.399 -0.276 -2.258 H61  RAN 34 
RAN H62  2H6  H 0 1 N N N -41.840 -32.672 -16.729 -0.542 1.237  -1.883 H62  RAN 35 
RAN HO2P HO2P H 0 0 N N N -43.114 -29.250 -18.829 1.557  -0.014 -5.859 HO2P RAN 36 
RAN HO3P HO3P H 0 0 N N N -44.065 -31.438 -18.598 -0.805 -1.422 -4.629 HO3P RAN 37 
# 
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 
RAN C1  O1   SING N N 1  
RAN C1  C2   SING N N 2  
RAN C1  O5   SING N N 3  
RAN C1  H1   SING N N 4  
RAN O1  HO1  SING N N 5  
RAN C2  N2   SING N N 6  
RAN C2  C3   SING N N 7  
RAN C2  H2   SING N N 8  
RAN N2  C7   SING N N 9  
RAN N2  HN2  SING N N 10 
RAN C7  O7   SING N N 11 
RAN C7  C8   SING N N 12 
RAN C7  H7   SING N N 13 
RAN O7  HO7  SING N N 14 
RAN C8  H81  SING N N 15 
RAN C8  H82  SING N N 16 
RAN C8  H83  SING N N 17 
RAN C3  O3   SING N N 18 
RAN C3  C4   SING N N 19 
RAN C3  H3   SING N N 20 
RAN O3  HO3  SING N N 21 
RAN C4  O4   SING N N 22 
RAN C4  C5   SING N N 23 
RAN C4  H4   SING N N 24 
RAN O4  HO4  SING N N 25 
RAN C5  O5   SING N N 26 
RAN C5  C6   SING N N 27 
RAN C5  H5   SING N N 28 
RAN C6  O6   SING N N 29 
RAN C6  H61  SING N N 30 
RAN C6  H62  SING N N 31 
RAN O6  P    SING N N 32 
RAN P   O1P  DOUB N N 33 
RAN P   O2P  SING N N 34 
RAN P   O3P  SING N N 35 
RAN O2P HO2P SING N N 36 
RAN O3P HO3P SING N N 37 
# 
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 
RAN SMILES           ACDLabs              10.04 O=P(O)(O)OCC1OC(O)C(NC(O)C)C(O)C1O                                                                                                   
RAN InChI            InChI                1.02b InChI=1/C8H18NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h3-13H,2H2,1H3,(H2,14,15,16)/t3?,4-,5-,6-,7-,8+/m1/s1/f/h14-15H 
RAN InChIKey         InChI                1.02b IXJMOIFMGWFZBQ-VKOYMQKKDB                                                                                                            
RAN SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O                                                                     
RAN SMILES           CACTVS               3.341 C[CH](O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O                                                                               
RAN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O)O                                                                            
RAN SMILES           "OpenEye OEToolkits" 1.5.0 CC(NC1C(C(C(OC1O)COP(=O)(O)O)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 
RAN "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-2-{[(1R)-1-hydroxyethyl]amino}-6-O-phosphono-alpha-D-glucopyranose                        
RAN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R,6S)-3,4,6-trihydroxy-5-(1-hydroxyethylamino)oxan-2-yl]methyl dihydrogen phosphate" 
# 
