data_2PL
# 
_chem_comp.id                                    2PL 
_chem_comp.name                                  "PHOSPHOGLYCOLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C2 H5 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                   OBS 
_chem_comp.pdbx_replaced_by                      PGA 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        156.031 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2PL 
_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                  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 
2PL C1   C1   C 0 1 N N N -9.673  -5.502 -31.845 0.065  -0.006 2.369  C1   2PL 1  
2PL C2   C2   C 0 1 N N N -9.768  -5.485 -33.371 -0.465 0.060  0.960  C2   2PL 2  
2PL P    P    P 0 1 N N N -8.106  -3.874 -34.727 -0.013 0.040  -1.440 P    2PL 3  
2PL O11  O11  O 0 1 N N N -10.124 -4.525 -31.188 1.251  -0.126 2.563  O11  2PL 4  
2PL O12  O12  O 0 1 N N N -9.208  -6.539 -31.297 -0.781 0.066  3.408  O12  2PL 5  
2PL O1P  O1P  O 0 1 N N N -9.467  -4.220 -33.972 0.621  -0.037 0.037  O1P  2PL 6  
2PL O2P  O2P  O 0 1 N N N -6.932  -4.404 -33.991 -0.726 1.327  -1.602 O2P  2PL 7  
2PL O3P  O3P  O 0 1 N N N -8.106  -2.423 -35.038 1.160  -0.064 -2.535 O3P  2PL 8  
2PL O4P  O4P  O 0 1 N Y N -8.336  -4.720 -36.065 -1.048 -1.175 -1.644 O4P  2PL 9  
2PL H21  1H2  H 0 1 N N N -10.820 -5.740 -33.629 -1.159 -0.763 0.793  H21  2PL 10 
2PL H22  2H2  H 0 1 N N N -9.099  -6.291 -33.743 -0.983 1.007  0.811  H22  2PL 11 
2PL H12  H12  H 0 1 N N N -9.149  -6.549 -30.348 -0.440 0.023  4.312  H12  2PL 12 
2PL HOP3 3HOP H 0 0 N N N -7.295  -2.216 -35.487 0.738  -0.013 -3.404 HOP3 2PL 13 
2PL HOP4 4HOP H 0 0 N N N -7.525  -4.513 -36.514 -0.545 -1.993 -1.530 HOP4 2PL 14 
# 
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 
2PL C1  C2   SING N N 1  
2PL C1  O11  DOUB N N 2  
2PL C1  O12  SING N N 3  
2PL C2  O1P  SING N N 4  
2PL C2  H21  SING N N 5  
2PL C2  H22  SING N N 6  
2PL P   O1P  SING N N 7  
2PL P   O2P  DOUB N N 8  
2PL P   O3P  SING N N 9  
2PL P   O4P  SING N N 10 
2PL O12 H12  SING N N 11 
2PL O3P HOP3 SING N N 12 
2PL O4P HOP4 SING N N 13 
# 
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 
2PL SMILES           ACDLabs              10.04 O=P(O)(O)OCC(=O)O                                                   
2PL InChI            InChI                1.02b InChI=1/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/f/h3,5-6H 
2PL InChIKey         InChI                1.02b ASCFNMCAHFUBCO-VDBCHIHOCB                                           
2PL SMILES_CANONICAL CACTVS               3.341 OC(=O)CO[P](O)(O)=O                                                 
2PL SMILES           CACTVS               3.341 OC(=O)CO[P](O)(O)=O                                                 
2PL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)O)OP(=O)(O)O                                                 
2PL SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)O)OP(=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 
2PL "SYSTEMATIC NAME" ACDLabs              10.04 "(phosphonooxy)acetic acid"   
2PL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-phosphonooxyethanoic acid" 
# 
