data_M1P
# 
_chem_comp.id                                    M1P 
_chem_comp.name                                  "ALPHA-D-MANNOSE 1-PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H13 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-22 
_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                        260.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M1P 
_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        1PCJ 
_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 
M1P O6  O6  O 0 1 N N N -50.487 -14.557 12.998 3.334  0.486  -0.159 O6  M1P 1  
M1P C6  C6  C 0 1 N N N -49.401 -13.642 13.011 2.584  0.278  -1.357 C6  M1P 2  
M1P C5  C5  C 0 1 N N R -48.411 -14.061 14.092 1.131  -0.041 -1.001 C5  M1P 3  
M1P O5  O5  O 0 1 N N N -48.990 -13.775 15.423 0.571  1.048  -0.269 O5  M1P 4  
M1P C1  C1  C 0 1 N N R -48.071 -14.114 16.513 -0.712 0.640  0.196  C1  M1P 5  
M1P O1  O1  O 0 1 N N N -46.889 -13.350 16.393 -0.593 -0.602 0.891  O1  M1P 6  
M1P P   P   P 0 1 N N N -46.258 -12.727 17.734 -0.317 -0.246 2.437  P   M1P 7  
M1P O1P O1P O 0 1 N N N -45.871 -13.824 18.692 -1.447 0.547  2.970  O1P M1P 8  
M1P O2P O2P O 0 1 N N N -47.259 -11.808 18.392 -0.171 -1.608 3.283  O2P M1P 9  
M1P O3P O3P O 0 1 N N N -45.033 -11.978 17.303 1.041  0.608  2.556  O3P M1P 10 
M1P C2  C2  C 0 1 N N S -47.674 -15.581 16.452 -1.664 0.468  -0.989 C2  M1P 11 
M1P O2  O2  O 0 1 N N N -48.866 -16.374 16.720 -1.764 1.701  -1.704 O2  M1P 12 
M1P C3  C3  C 0 1 N N S -47.102 -15.952 15.053 -1.114 -0.621 -1.917 C3  M1P 13 
M1P O3  O3  O 0 1 N N N -46.900 -17.356 14.980 -1.911 -0.689 -3.101 O3  M1P 14 
M1P C4  C4  C 0 1 N N S -48.064 -15.534 13.938 0.330  -0.266 -2.285 C4  M1P 15 
M1P O4  O4  O 0 1 N N N -47.449 -15.732 12.657 0.911  -1.340 -3.028 O4  M1P 16 
M1P HO6 HO6 H 0 1 N N N -51.103 -14.295 12.324 4.241  0.684  -0.427 HO6 M1P 17 
M1P H61 1H6 H 0 1 N N N -48.919 -13.540 12.010 2.618  1.180  -1.968 H61 M1P 18 
M1P H62 2H6 H 0 1 N N N -49.737 -12.585 13.130 3.013  -0.554 -1.914 H62 M1P 19 
M1P H5  H5  H 0 1 N N N -47.465 -13.479 13.988 1.098  -0.943 -0.390 H5  M1P 20 
M1P H1  H1  H 0 1 N N N -48.592 -13.901 17.475 -1.109 1.397  0.872  H1  M1P 21 
M1P H2P H2P H 0 1 N N N -46.886 -11.439 19.184 -0.007 -1.350 4.201  H2P M1P 22 
M1P H3P H3P H 0 1 N N N -44.660 -11.609 18.095 1.751  0.056  2.199  H3P M1P 23 
M1P H2  H2  H 0 1 N N N -46.878 -15.784 17.206 -2.649 0.176  -0.627 H2  M1P 24 
M1P HO2 HO2 H 0 1 N N N -48.618 -17.290 16.681 -2.106 2.358  -1.083 HO2 M1P 25 
M1P H3  H3  H 0 1 N N N -46.135 -15.412 14.918 -1.137 -1.583 -1.405 H3  M1P 26 
M1P HO3 HO3 H 0 1 N N N -46.550 -17.582 14.126 -2.812 -0.901 -2.820 HO3 M1P 27 
M1P H4  H4  H 0 1 N N N -48.987 -16.154 14.008 0.341  0.641  -2.888 H4  M1P 28 
M1P HO4 HO4 H 0 1 N N N -47.232 -16.651 12.560 0.372  -1.453 -3.824 HO4 M1P 29 
# 
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 
M1P O6  C6  SING N N 1  
M1P O6  HO6 SING N N 2  
M1P C6  C5  SING N N 3  
M1P C6  H61 SING N N 4  
M1P C6  H62 SING N N 5  
M1P C5  O5  SING N N 6  
M1P C5  C4  SING N N 7  
M1P C5  H5  SING N N 8  
M1P O5  C1  SING N N 9  
M1P C1  O1  SING N N 10 
M1P C1  C2  SING N N 11 
M1P C1  H1  SING N N 12 
M1P O1  P   SING N N 13 
M1P P   O1P DOUB N N 14 
M1P P   O2P SING N N 15 
M1P P   O3P SING N N 16 
M1P O2P H2P SING N N 17 
M1P O3P H3P SING N N 18 
M1P C2  O2  SING N N 19 
M1P C2  C3  SING N N 20 
M1P C2  H2  SING N N 21 
M1P O2  HO2 SING N N 22 
M1P C3  O3  SING N N 23 
M1P C3  C4  SING N N 24 
M1P C3  H3  SING N N 25 
M1P O3  HO3 SING N N 26 
M1P C4  O4  SING N N 27 
M1P C4  H4  SING N N 28 
M1P O4  HO4 SING N N 29 
# 
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 
M1P SMILES           ACDLabs              10.04 O=P(OC1OC(C(O)C(O)C1O)CO)(O)O                                                                                       
M1P InChI            InChI                1.02b InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1/f/h11-12H 
M1P InChIKey         InChI                1.02b HXXFSFRBOHSIMQ-OWBCOVNFDQ                                                                                           
M1P SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O                                                              
M1P SMILES           CACTVS               3.341 OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O                                                                      
M1P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O)O                                                            
M1P SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OP(=O)(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 
M1P "SYSTEMATIC NAME" ACDLabs              10.04 1-O-phosphono-alpha-D-mannopyranose                                                   
M1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate" 
# 
