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 #