data_PBL
# 
_chem_comp.id                                    PBL 
_chem_comp.name                                  pentane-2,2,4,4-tetrol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-05-24 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        136.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PBL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3AIA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
PBL C1     C1     C 0 1 N N N -11.435 51.066 5.523 1.161  -1.223 -0.837 C1     PBL 1  
PBL C2     C2     C 0 1 N N N -12.402 50.054 4.937 1.249  -0.020 0.104  C2     PBL 2  
PBL O2     O2     O 0 1 N N N -13.472 49.863 5.874 1.338  1.181  -0.665 O2     PBL 3  
PBL C3     C3     C 0 1 N N N -11.686 48.729 4.690 -0.001 0.031  0.986  C3     PBL 4  
PBL C4     C4     C 0 1 N N N -12.637 47.670 4.144 -1.249 0.026  0.102  C4     PBL 5  
PBL O4     O4     O 0 1 N N N -13.596 47.344 5.156 -2.410 0.202  0.916  O4     PBL 6  
PBL C5     C5     C 0 1 N N N -11.879 46.408 3.743 -1.160 1.168  -0.913 C5     PBL 7  
PBL "O2'"  "O2'"  O 0 1 N N N -12.939 50.542 3.697 2.409  -0.144 0.929  "O2'"  PBL 8  
PBL "O4'"  "O4'"  O 0 1 N N N -13.334 48.195 3.003 -1.337 -1.221 -0.591 "O4'"  PBL 9  
PBL H1     H1     H 0 1 N N N -10.604 51.229 4.821 2.114  -1.355 -1.348 H1     PBL 10 
PBL H1A    H1A    H 0 1 N N N -11.960 52.017 5.697 0.930  -2.119 -0.260 H1A    PBL 11 
PBL H1B    H1B    H 0 1 N N N -11.040 50.686 6.476 0.375  -1.052 -1.572 H1B    PBL 12 
PBL H3     H3     H 0 1 N N N -10.881 48.893 3.958 -0.017 -0.838 1.643  H3     PBL 13 
PBL H3A    H3A    H 0 1 N N N -11.266 48.371 5.642 0.015  0.940  1.587  H3A    PBL 14 
PBL H5     H5     H 0 1 N N N -12.588 45.662 3.353 -0.373 0.951  -1.636 H5     PBL 15 
PBL H5A    H5A    H 0 1 N N N -11.142 46.655 2.965 -2.113 1.267  -1.432 H5A    PBL 16 
PBL H5B    H5B    H 0 1 N N N -11.361 45.997 4.622 -0.930 2.098  -0.394 H5B    PBL 17 
PBL HO2    HO2    H 0 1 N N N -14.090 49.231 5.525 1.397  1.986  -0.132 HO2    PBL 18 
PBL HO4    HO4    H 0 1 N N N -14.194 46.684 4.825 -2.530 -0.488 1.584  HO4    PBL 19 
PBL "HO2'" "HO2'" H 0 0 N N N -13.543 49.902 3.339 3.240  -0.182 0.436  "HO2'" PBL 20 
PBL "HO4'" "HO4'" H 0 0 N N N -13.927 47.535 2.662 -2.107 -1.295 -1.172 "HO4'" PBL 21 
# 
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 
PBL C1    C2     SING N N 1  
PBL C2    O2     SING N N 2  
PBL C2    C3     SING N N 3  
PBL C2    "O2'"  SING N N 4  
PBL C3    C4     SING N N 5  
PBL C4    O4     SING N N 6  
PBL C4    C5     SING N N 7  
PBL C4    "O4'"  SING N N 8  
PBL C1    H1     SING N N 9  
PBL C1    H1A    SING N N 10 
PBL C1    H1B    SING N N 11 
PBL C3    H3     SING N N 12 
PBL C3    H3A    SING N N 13 
PBL C5    H5     SING N N 14 
PBL C5    H5A    SING N N 15 
PBL C5    H5B    SING N N 16 
PBL O2    HO2    SING N N 17 
PBL O4    HO4    SING N N 18 
PBL "O2'" "HO2'" SING N N 19 
PBL "O4'" "HO4'" SING N N 20 
# 
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 
PBL SMILES           ACDLabs              12.01 "OC(O)(C)CC(O)(O)C"                                   
PBL SMILES_CANONICAL CACTVS               3.370 "CC(O)(O)CC(C)(O)O"                                   
PBL SMILES           CACTVS               3.370 "CC(O)(O)CC(C)(O)O"                                   
PBL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(CC(C)(O)O)(O)O"                                   
PBL SMILES           "OpenEye OEToolkits" 1.7.0 "CC(CC(C)(O)O)(O)O"                                   
PBL InChI            InChI                1.03  "InChI=1S/C5H12O4/c1-4(6,7)3-5(2,8)9/h6-9H,3H2,1-2H3" 
PBL InChIKey         InChI                1.03  VNRDADQWVXLHCQ-UHFFFAOYSA-N                           
# 
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 
PBL "SYSTEMATIC NAME" ACDLabs              12.01 pentane-2,2,4,4-tetrol 
PBL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 pentane-2,2,4,4-tetrol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PBL "Create component"  2010-05-24 PDBJ 
PBL "Modify descriptor" 2011-06-04 RCSB 
# 
