data_GP1
# 
_chem_comp.id                                    GP1 
_chem_comp.name                                  "GLUCOSAMINE 1-PHOSPHATE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H14 N O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-30 
_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                        259.151 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GP1 
_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        1FCP 
_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 
GP1 C1B  C1B  C 0 1 N N R 54.387 73.762 59.754 0.582  -0.787 0.195  C1B  GP1 1  
GP1 C2B  C2B  C 0 1 N N R 53.374 74.782 59.173 1.607  -0.753 -0.939 C2B  GP1 2  
GP1 C3B  C3B  C 0 1 N N R 52.124 74.079 58.646 1.203  0.328  -1.947 C3B  GP1 3  
GP1 C4B  C4B  C 0 1 N N S 52.547 73.019 57.619 -0.244 0.077  -2.383 C4B  GP1 4  
GP1 C5B  C5B  C 0 1 N N R 53.616 72.059 58.199 -1.130 -0.017 -1.138 C5B  GP1 5  
GP1 C6B  C6B  C 0 1 N N N 54.122 71.103 57.111 -2.583 -0.236 -1.563 C6B  GP1 6  
GP1 N2B  N2B  N 0 1 N N N 53.047 75.872 60.091 2.935  -0.445 -0.393 N2B  GP1 7  
GP1 O1B  O1B  O 0 1 N N N 53.855 73.104 60.925 0.532  0.494  0.824  O1B  GP1 8  
GP1 O3B  O3B  O 0 1 N N N 51.254 75.044 58.026 2.066  0.270  -3.085 O3B  GP1 9  
GP1 O4B  O4B  O 0 1 N N N 51.400 72.266 57.190 -0.690 1.155  -3.208 O4B  GP1 10 
GP1 O5B  O5B  O 0 1 N N N 53.707 71.547 55.801 -3.411 -0.324 -0.402 O5B  GP1 11 
GP1 O6B  O6B  O 0 1 N N N 54.729 72.792 58.741 -0.705 -1.109 -0.325 O6B  GP1 12 
GP1 O7B  O7B  O 0 1 N N N 56.102 72.207 61.096 0.069  1.652  3.139  O7B  GP1 13 
GP1 P4B  P4B  P 0 1 N N N 54.949 72.726 61.882 0.143  0.242  2.366  P4B  GP1 14 
GP1 O8B  O8B  O 0 1 N N N 55.321 73.942 62.643 1.169  -0.614 3.000  O8B  GP1 15 
GP1 O9B  O9B  O 0 1 N N N 54.408 71.679 62.783 -1.289 -0.488 2.445  O9B  GP1 16 
GP1 H1   H1   H 0 1 N N N 55.305 74.311 60.065 0.874  -1.539 0.928  H1   GP1 17 
GP1 H2   H2   H 0 1 N N N 53.883 75.270 58.310 1.633  -1.723 -1.436 H2   GP1 18 
GP1 H3   H3   H 0 1 N N N 51.579 73.589 59.486 1.279  1.310  -1.480 H3   GP1 19 
GP1 H4   H4   H 0 1 N N N 52.995 73.549 56.747 -0.300 -0.856 -2.942 H4   GP1 20 
GP1 H5   H5   H 0 1 N N N 53.137 71.472 59.017 -1.055 0.908  -0.568 H5   GP1 21 
GP1 H61  1H6  H 0 1 N N N 55.226 70.962 57.167 -2.911 0.600  -2.180 H61  GP1 22 
GP1 H62  2H6  H 0 1 N N N 53.807 70.051 57.308 -2.659 -1.161 -2.135 H62  GP1 23 
GP1 HN21 1HN2 H 0 0 N N N 52.380 76.543 59.708 3.156  -1.178 0.263  HN21 GP1 24 
GP1 HN22 2HN2 H 0 0 N N N 53.894 76.345 60.404 3.590  -0.532 -1.156 HN22 GP1 25 
GP1 HO3  HO3  H 0 1 N N N 50.476 74.606 57.698 1.777  0.966  -3.691 HO3  GP1 26 
GP1 HO4  HO4  H 0 1 N N N 51.661 71.610 56.554 -1.602 0.957  -3.458 HO4  GP1 27 
GP1 HO5  HO5  H 0 1 N N N 54.020 70.955 55.127 -4.316 -0.462 -0.714 HO5  GP1 28 
GP1 HOP1 1HOP H 0 0 N N N 56.794 71.967 61.701 -0.165 1.457  4.056  HOP1 GP1 29 
GP1 HOP2 2HOP H 0 0 N N N 55.100 71.439 63.388 -1.927 0.102  2.022  HOP2 GP1 30 
# 
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 
GP1 C1B C2B  SING N N 1  
GP1 C1B O1B  SING N N 2  
GP1 C1B O6B  SING N N 3  
GP1 C1B H1   SING N N 4  
GP1 C2B C3B  SING N N 5  
GP1 C2B N2B  SING N N 6  
GP1 C2B H2   SING N N 7  
GP1 C3B C4B  SING N N 8  
GP1 C3B O3B  SING N N 9  
GP1 C3B H3   SING N N 10 
GP1 C4B C5B  SING N N 11 
GP1 C4B O4B  SING N N 12 
GP1 C4B H4   SING N N 13 
GP1 C5B C6B  SING N N 14 
GP1 C5B O6B  SING N N 15 
GP1 C5B H5   SING N N 16 
GP1 C6B O5B  SING N N 17 
GP1 C6B H61  SING N N 18 
GP1 C6B H62  SING N N 19 
GP1 N2B HN21 SING N N 20 
GP1 N2B HN22 SING N N 21 
GP1 O1B P4B  SING N N 22 
GP1 O3B HO3  SING N N 23 
GP1 O4B HO4  SING N N 24 
GP1 O5B HO5  SING N N 25 
GP1 O7B P4B  SING N N 26 
GP1 O7B HOP1 SING N N 27 
GP1 P4B O8B  DOUB N N 28 
GP1 P4B O9B  SING N N 29 
GP1 O9B HOP2 SING N N 30 
# 
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 
GP1 SMILES           ACDLabs              10.04 O=P(OC1OC(C(O)C(O)C1N)CO)(O)O                                                                                              
GP1 InChI            InChI                1.02b InChI=1/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1/f/h11-12H 
GP1 InChIKey         InChI                1.02b YMJBYRVFGYXULK-FSINZILFDC                                                                                                  
GP1 SMILES_CANONICAL CACTVS               3.341 N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O                                                                    
GP1 SMILES           CACTVS               3.341 N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(O)=O                                                                             
GP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)O                                                                    
GP1 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OP(=O)(O)O)N)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 
GP1 "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose                                        
GP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate" 
# 
