data_1H1
# 
_chem_comp.id                                    1H1 
_chem_comp.name                                  "ethyl (3R)-4-cyano-3-hydroxybutanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-01 
_chem_comp.pdbx_modified_date                    2013-02-15 
_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                        157.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1H1 
_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        4IXT 
_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 
1H1 O2  O2  O 0 1 N N N 70.369 32.798 18.683 0.987  -1.143 0.420  O2  1H1 1  
1H1 C3  C3  C 0 1 N N N 70.408 33.400 17.620 1.140  0.008  0.086  C3  1H1 2  
1H1 O1  O1  O 0 1 N N N 69.157 33.666 16.924 2.378  0.507  -0.055 O1  1H1 3  
1H1 C2  C2  C 0 1 N N N 67.965 33.811 17.696 3.486  -0.393 0.211  C2  1H1 4  
1H1 C1  C1  C 0 1 N N N 67.093 32.600 17.467 4.807  0.348  -0.000 C1  1H1 5  
1H1 C4  C4  C 0 1 N N N 71.729 33.866 17.048 -0.059 0.881  -0.180 C4  1H1 6  
1H1 C5  C5  C 0 1 N N R 71.852 33.468 15.577 -1.339 0.072  0.045  C5  1H1 7  
1H1 O3  O3  O 0 1 N N N 71.588 32.064 15.450 -1.414 -0.978 -0.921 O3  1H1 8  
1H1 C6  C6  C 0 1 N N N 73.261 33.763 15.074 -2.554 0.990  -0.102 C6  1H1 9  
1H1 C7  C7  C 0 1 N N N 73.516 35.215 14.995 -3.777 0.242  0.231  C7  1H1 10 
1H1 N   N   N 0 1 N N N 73.775 36.339 14.898 -4.721 -0.336 0.489  N   1H1 11 
1H1 H1  H1  H 0 1 N N N 68.221 33.887 18.763 3.428  -0.746 1.241  H1  1H1 12 
1H1 H2  H2  H 0 1 N N N 67.428 34.719 17.383 3.434  -1.244 -0.468 H2  1H1 13 
1H1 H3  H3  H 0 1 N N N 66.169 32.696 18.056 4.866  0.701  -1.030 H3  1H1 14 
1H1 H4  H4  H 0 1 N N N 66.841 32.526 16.399 4.859  1.199  0.679  H4  1H1 15 
1H1 H5  H5  H 0 1 N N N 67.634 31.695 17.779 5.639  -0.327 0.200  H5  1H1 16 
1H1 H6  H6  H 0 1 N N N 72.551 33.406 17.616 -0.045 1.734  0.498  H6  1H1 17 
1H1 H7  H7  H 0 1 N N N 71.793 34.961 17.132 -0.030 1.235  -1.210 H7  1H1 18 
1H1 H8  H8  H 0 1 N N N 71.129 34.049 14.986 -1.326 -0.356 1.047  H8  1H1 19 
1H1 H9  H9  H 0 1 N N N 70.711 31.877 15.763 -1.429 -0.669 -1.837 H9  1H1 20 
1H1 H10 H10 H 0 1 N N N 73.382 33.324 14.073 -2.452 1.839  0.573  H10 1H1 21 
1H1 H11 H11 H 0 1 N N N 73.989 33.310 15.763 -2.616 1.348  -1.130 H11 1H1 22 
# 
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 
1H1 N  C7  TRIP N N 1  
1H1 C7 C6  SING N N 2  
1H1 C6 C5  SING N N 3  
1H1 O3 C5  SING N N 4  
1H1 C5 C4  SING N N 5  
1H1 O1 C3  SING N N 6  
1H1 O1 C2  SING N N 7  
1H1 C4 C3  SING N N 8  
1H1 C1 C2  SING N N 9  
1H1 C3 O2  DOUB N N 10 
1H1 C2 H1  SING N N 11 
1H1 C2 H2  SING N N 12 
1H1 C1 H3  SING N N 13 
1H1 C1 H4  SING N N 14 
1H1 C1 H5  SING N N 15 
1H1 C4 H6  SING N N 16 
1H1 C4 H7  SING N N 17 
1H1 C5 H8  SING N N 18 
1H1 O3 H9  SING N N 19 
1H1 C6 H10 SING N N 20 
1H1 C6 H11 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 
1H1 SMILES           ACDLabs              12.01 "O=C(OCC)CC(O)CC#N"                                                      
1H1 InChI            InChI                1.03  "InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1" 
1H1 InChIKey         InChI                1.03  LOQFROBMBSKWQY-ZCFIWIBFSA-N                                              
1H1 SMILES_CANONICAL CACTVS               3.370 "CCOC(=O)C[C@H](O)CC#N"                                                  
1H1 SMILES           CACTVS               3.370 "CCOC(=O)C[CH](O)CC#N"                                                   
1H1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)C[C@@H](CC#N)O"                                                 
1H1 SMILES           "OpenEye OEToolkits" 1.7.6 "CCOC(=O)CC(CC#N)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 
1H1 "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl (3R)-4-cyano-3-hydroxybutanoate"   
1H1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl (3R)-4-cyano-3-oxidanyl-butanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1H1 "Create component" 2013-02-01 RCSB 
1H1 "Initial release"  2013-02-15 RCSB 
# 
