data_AOL # _chem_comp.id AOL _chem_comp.name "(1R,2R,3S,4S,5R)-5-AMINOCYCLOPENTANE-1,2,3,4-TETROL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-24 _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 149.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AOL _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 2F7Q _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 AOL O4 O4 O 0 1 N N N 33.342 65.197 9.489 1.937 -1.246 0.279 O4 AOL 1 AOL C4 C4 C 0 1 N N R 32.707 66.384 9.044 1.029 -0.765 -0.714 C4 AOL 2 AOL C3 C3 C 0 1 N N R 32.959 66.863 7.605 -0.410 -1.199 -0.369 C3 AOL 3 AOL O3 O3 O 0 1 N N N 33.691 65.868 6.913 -0.537 -1.442 1.033 O3 AOL 4 AOL C2 C2 C 0 1 N N S 31.597 67.294 7.060 -1.283 0.008 -0.794 C2 AOL 5 AOL O2 O2 O 0 1 N N N 31.554 67.470 5.664 -2.519 0.017 -0.078 O2 AOL 6 AOL C1 C1 C 0 1 N N S 30.680 66.218 7.645 -0.405 1.222 -0.397 C1 AOL 7 AOL O1 O1 O 0 1 N N N 30.606 65.035 6.868 -0.533 1.497 0.999 O1 AOL 8 AOL C5 C5 C 0 1 N N R 31.202 66.107 9.079 1.033 0.773 -0.732 C5 AOL 9 AOL N5 N5 N 0 1 N N N 30.756 64.761 9.468 1.967 1.286 0.279 N5 AOL 10 AOL HO4 HO4 H 0 1 N N N 33.484 64.617 8.750 1.899 -2.211 0.250 HO4 AOL 11 AOL H4 H4 H 0 1 N N N 33.116 67.163 9.704 1.311 -1.150 -1.695 H4 AOL 12 AOL H3 H3 H 0 1 N N N 33.607 67.745 7.496 -0.687 -2.088 -0.936 H3 AOL 13 AOL HO3 HO3 H 0 1 N N N 33.855 66.156 6.023 -1.453 -1.709 1.189 HO3 AOL 14 AOL H2 H2 H 0 1 N N N 31.290 68.307 7.358 -1.461 -0.003 -1.869 H2 AOL 15 AOL HO2 HO2 H 0 1 N N N 31.544 68.398 5.462 -2.981 -0.802 -0.307 HO2 AOL 16 AOL H1 H1 H 0 1 N N N 29.608 66.464 7.637 -0.679 2.099 -0.984 H1 AOL 17 AOL HO1 HO1 H 0 1 N N N 30.589 65.262 5.946 -1.463 1.713 1.157 HO1 AOL 18 AOL H5 H5 H 0 1 N N N 30.836 66.822 9.830 1.316 1.135 -1.720 H5 AOL 19 AOL HN51 1HN5 H 0 0 N N N 31.433 64.349 10.078 1.921 2.293 0.232 HN51 AOL 20 AOL HN52 2HN5 H 0 0 N N N 30.655 64.194 8.651 1.596 1.020 1.179 HN52 AOL 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 AOL O4 C4 SING N N 1 AOL O4 HO4 SING N N 2 AOL C4 C3 SING N N 3 AOL C4 C5 SING N N 4 AOL C4 H4 SING N N 5 AOL C3 O3 SING N N 6 AOL C3 C2 SING N N 7 AOL C3 H3 SING N N 8 AOL O3 HO3 SING N N 9 AOL C2 O2 SING N N 10 AOL C2 C1 SING N N 11 AOL C2 H2 SING N N 12 AOL O2 HO2 SING N N 13 AOL C1 O1 SING N N 14 AOL C1 C5 SING N N 15 AOL C1 H1 SING N N 16 AOL O1 HO1 SING N N 17 AOL C5 N5 SING N N 18 AOL C5 H5 SING N N 19 AOL N5 HN51 SING N N 20 AOL N5 HN52 SING N N 21 # 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 AOL SMILES ACDLabs 10.04 "OC1C(N)C(O)C(O)C1O" AOL SMILES_CANONICAL CACTVS 3.341 "N[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O" AOL SMILES CACTVS 3.341 "N[CH]1[CH](O)[CH](O)[CH](O)[CH]1O" AOL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1([C@H]([C@H]([C@H]([C@H]1O)O)O)O)N" AOL SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(C(C1O)O)O)O)N" AOL InChI InChI 1.03 "InChI=1S/C5H11NO4/c6-1-2(7)4(9)5(10)3(1)8/h1-5,7-10H,6H2/t1-,2+,3-,4+,5-" AOL InChIKey InChI 1.03 LZCRRHQKPAEPKL-CTPMEXECSA-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 AOL "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2R,3S,4S,5r)-5-aminocyclopentane-1,2,3,4-tetrol" AOL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2R,3S,4S)-5-aminocyclopentane-1,2,3,4-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 AOL "Create component" 2006-01-24 RCSB AOL "Modify descriptor" 2011-06-04 RCSB #