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 
