data_G3P
# 
_chem_comp.id                                    G3P 
_chem_comp.name                                  SN-GLYCEROL-3-PHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H9 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        172.074 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G3P 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2TSY 
_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 
G3P O1   O1   O 0 1 N N N 23.851 41.167 10.051 1.281  1.468  1.009  O1   G3P 1  
G3P C1   C1   C 0 1 N N N 24.040 42.479 9.583  1.101  0.514  -0.032 C1   G3P 2  
G3P C2   C2   C 0 1 N N N 23.888 43.437 10.733 1.144  1.233  -1.374 C2   G3P 3  
G3P O2   O2   O 0 1 N N N 25.185 43.823 11.072 2.414  1.879  -1.488 O2   G3P 4  
G3P C3   C3   C 0 1 N N N 23.164 44.727 10.244 0.986  0.257  -2.535 C3   G3P 5  
G3P O1P  O1P  O 0 1 N N N 23.315 45.812 11.199 1.025  0.965  -3.770 O1P  G3P 6  
G3P O4P  O4P  O 0 1 N N N 22.855 48.218 12.132 2.038  -0.993 -5.001 O4P  G3P 7  
G3P O2P  O2P  O 0 1 N N N 22.816 47.876 9.719  0.927  0.938  -6.398 O2P  G3P 8  
G3P O3P  O3P  O 0 1 N N N 20.943 46.985 11.184 -0.483 -0.728 -4.923 O3P  G3P 9  
G3P P    P    P 0 1 N N N 22.447 47.228 11.041 0.875  0.122  -5.140 P    G3P 10 
G3P HO1  HO1  H 0 1 N N N 23.808 40.570 9.313  1.534  2.301  0.581  HO1  G3P 11 
G3P H11  1H1  H 0 1 N N N 25.048 42.576 9.152  1.904  -0.226 0.047  H11  G3P 12 
G3P H12  2H1  H 0 1 N N N 23.293 42.708 8.808  0.135  0.023  0.121  H12  G3P 13 
G3P H2   H2   H 0 1 N N N 23.328 42.974 11.559 0.384  2.022  -1.414 H2   G3P 14 
G3P HO2  HO2  H 0 1 N N N 25.706 43.911 10.283 2.878  1.441  -2.217 HO2  G3P 15 
G3P H31  1H3  H 0 1 N N N 23.600 45.036 9.282  0.033  -0.280 -2.483 H31  G3P 16 
G3P H32  2H3  H 0 1 N N N 22.092 44.505 10.136 1.802  -0.472 -2.551 H32  G3P 17 
G3P HOP3 3HOP H 0 0 N N N 20.716 46.935 12.105 -0.822 -1.278 -5.661 HOP3 G3P 18 
G3P HOP4 4HOP H 0 0 N N N 22.940 47.760 12.960 2.220  -1.587 -5.760 HOP4 G3P 19 
# 
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 
G3P O1  C1   SING N N 1  
G3P C1  C2   SING N N 2  
G3P C2  O2   SING N N 3  
G3P C2  C3   SING N N 4  
G3P C3  O1P  SING N N 5  
G3P O1P P    SING N N 6  
G3P O4P P    SING N N 7  
G3P O2P P    DOUB N N 8  
G3P O3P P    SING N N 9  
G3P O1  HO1  SING N N 10 
G3P C1  H11  SING N N 11 
G3P C1  H12  SING N N 12 
G3P C2  H2   SING N N 13 
G3P O2  HO2  SING N N 14 
G3P C3  H31  SING N N 15 
G3P C3  H32  SING N N 16 
G3P O3P HOP3 SING N N 17 
G3P O4P HOP4 SING N N 18 
# 
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 
G3P SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)CO                                                              
G3P InChI            InChI                1.02b InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1/f/h6-7H 
G3P InChIKey         InChI                1.02b AWUCVROLDVIAJX-CIMYYVHPDS                                                      
G3P SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)CO[P](O)(O)=O                                                       
G3P SMILES           CACTVS               3.341 OC[CH](O)CO[P](O)(O)=O                                                         
G3P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H](COP(=O)(O)O)O)O                                                        
G3P SMILES           "OpenEye OEToolkits" 1.5.0 C(C(COP(=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 
G3P "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2,3-dihydroxypropyl dihydrogen phosphate"   
G3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2,3-dihydroxypropyl] dihydrogen phosphate" 
# 
