data_H76 # _chem_comp.id H76 _chem_comp.name "(2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-17 _chem_comp.pdbx_modified_date 2014-09-05 _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 141.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H76 _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 4PCT _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 H76 CAG C1 C 0 1 N N N 4.390 6.869 6.301 -3.417 0.732 -0.010 CAG H76 1 H76 CAF C2 C 0 1 N N N 4.950 6.124 7.012 -2.277 0.522 0.177 CAF H76 2 H76 CAD C3 C 0 1 N N S 5.554 5.188 7.844 -0.848 0.259 0.412 CAD H76 3 H76 NAE N1 N 0 1 N N N 6.940 5.095 7.323 -0.039 1.436 0.032 NAE H76 4 H76 CAA C4 C 0 1 N N S 7.196 3.661 7.102 1.219 0.965 -0.576 CAA H76 5 H76 CAH C5 C 0 1 N N N 8.625 3.269 7.540 2.410 1.439 0.259 CAH H76 6 H76 CAB C6 C 0 1 N N R 6.174 2.958 7.945 1.169 -0.577 -0.592 CAB H76 7 H76 OAI O1 O 0 1 N N N 6.513 3.114 9.344 1.850 -1.116 0.544 OAI H76 8 H76 CAC C7 C 0 1 N N S 4.990 3.799 7.569 -0.351 -0.881 -0.512 CAC H76 9 H76 OAJ O2 O 0 1 N N N 3.905 3.496 8.382 -0.590 -2.160 0.079 OAJ H76 10 H76 H1 H1 H 0 1 N N N 3.884 7.543 5.658 -4.437 0.920 -0.177 H1 H76 11 H76 H2 H2 H 0 1 N N N 5.519 5.444 8.913 -0.677 0.002 1.457 H2 H76 12 H76 H3 H3 H 0 1 N N N 7.587 5.465 7.990 0.144 2.023 0.832 H3 H76 13 H76 H5 H5 H 0 1 N N N 7.054 3.404 6.042 1.305 1.346 -1.594 H5 H76 14 H76 H6 H6 H 0 1 N N N 8.782 2.195 7.362 2.314 1.061 1.277 H6 H76 15 H76 H7 H7 H 0 1 N N N 9.358 3.848 6.959 3.335 1.065 -0.181 H7 H76 16 H76 H8 H8 H 0 1 N N N 8.752 3.485 8.611 2.431 2.529 0.277 H8 H76 17 H76 H9 H9 H 0 1 N N N 6.046 1.906 7.649 1.596 -0.967 -1.516 H9 H76 18 H76 H10 H10 H 0 1 N N N 5.866 2.669 9.879 1.848 -2.083 0.581 H10 H76 19 H76 H11 H11 H 0 1 N N N 4.757 3.686 6.500 -0.814 -0.815 -1.497 H11 H76 20 H76 H12 H12 H 0 1 N N N 3.588 2.624 8.176 -1.525 -2.351 0.238 H12 H76 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 H76 CAG CAF TRIP N N 1 H76 CAF CAD SING N N 2 H76 CAA NAE SING N N 3 H76 CAA CAH SING N N 4 H76 CAA CAB SING N N 5 H76 NAE CAD SING N N 6 H76 CAC CAD SING N N 7 H76 CAC CAB SING N N 8 H76 CAC OAJ SING N N 9 H76 CAB OAI SING N N 10 H76 CAG H1 SING N N 11 H76 CAD H2 SING N N 12 H76 NAE H3 SING N N 13 H76 CAA H5 SING N N 14 H76 CAH H6 SING N N 15 H76 CAH H7 SING N N 16 H76 CAH H8 SING N N 17 H76 CAB H9 SING N N 18 H76 OAI H10 SING N N 19 H76 CAC H11 SING N N 20 H76 OAJ H12 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 H76 SMILES ACDLabs 12.01 "C(#C)C1NC(C)C(O)C1O" H76 InChI InChI 1.03 "InChI=1S/C7H11NO2/c1-3-5-7(10)6(9)4(2)8-5/h1,4-10H,2H3/t4-,5-,6+,7-/m0/s1" H76 InChIKey InChI 1.03 GZJFMFYHQIVXNV-YTLHQDLWSA-N H76 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1N[C@@H](C#C)[C@H](O)[C@@H]1O" H76 SMILES CACTVS 3.385 "C[CH]1N[CH](C#C)[CH](O)[CH]1O" H76 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1[C@H]([C@H]([C@@H](N1)C#C)O)O" H76 SMILES "OpenEye OEToolkits" 1.9.2 "CC1C(C(C(N1)C#C)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 H76 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol" H76 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3S,4R,5S)-2-ethynyl-5-methyl-pyrrolidine-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H76 "Create component" 2014-04-17 RCSB H76 "Initial release" 2014-07-02 RCSB H76 "Modify descriptor" 2014-09-05 RCSB #