data_EAT
# 
_chem_comp.id                                    EAT 
_chem_comp.name                                  "(2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-19 
_chem_comp.pdbx_modified_date                    2013-05-03 
_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                        233.266 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EAT 
_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        4J28 
_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 
EAT OAD OAD O 0 1 N N N -14.398 11.829 30.667 -2.076 2.220  -0.758 OAD EAT 1  
EAT CAG CAG C 0 1 N N S -15.196 10.963 31.521 -1.834 0.812  -0.752 CAG EAT 2  
EAT CAA CAA C 0 1 N N R -15.241 9.485  31.122 -3.171 0.026  -0.746 CAA EAT 3  
EAT OAC OAC O 0 1 N N N -15.613 9.315  29.782 -4.159 0.701  0.036  OAC EAT 4  
EAT CAF CAF C 0 1 N N S -16.311 8.967  32.081 -2.749 -1.306 -0.077 CAF EAT 5  
EAT CAB CAB C 0 1 N N N -16.655 7.521  31.774 -3.959 -1.987 0.565  CAB EAT 6  
EAT NAH NAH N 0 1 N N N -17.364 9.975  31.912 -1.767 -0.914 0.957  NAH EAT 7  
EAT CAE CAE C 0 1 N N S -16.647 11.290 31.434 -1.165 0.379  0.569  CAE EAT 8  
EAT CAP CAP C 0 1 Y N N -17.072 12.484 32.337 0.319  0.217  0.364  CAP EAT 9  
EAT NAQ NAQ N 0 1 Y N N -17.701 13.612 31.981 1.280  0.839  1.099  NAQ EAT 10 
EAT CAM CAM C 0 1 Y N N -17.944 14.298 33.121 2.503  0.433  0.604  CAM EAT 11 
EAT CAN CAN C 0 1 Y N N -18.523 15.500 33.373 3.822  0.717  0.932  CAN EAT 12 
EAT CAI CAI C 0 1 Y N N -18.634 15.998 34.685 4.845  0.126  0.221  CAI EAT 13 
EAT CAJ CAJ C 0 1 Y N N -18.133 15.233 35.731 4.565  -0.748 -0.819 CAJ EAT 14 
EAT CAK CAK C 0 1 Y N N -17.530 14.014 35.414 3.273  -1.039 -1.157 CAK EAT 15 
EAT CAL CAL C 0 1 Y N N -17.440 13.590 34.140 2.220  -0.453 -0.450 CAL EAT 16 
EAT NAO NAO N 0 1 Y N N -16.918 12.473 33.641 0.868  -0.543 -0.538 NAO EAT 17 
EAT H1  H1  H 0 1 N N N -14.434 12.719 30.996 -2.528 2.538  -1.552 H1  EAT 18 
EAT H2  H2  H 0 1 N N N -14.859 11.045 32.565 -1.221 0.524  -1.607 H2  EAT 19 
EAT H3  H3  H 0 1 N N N -14.275 9.007  31.343 -3.529 -0.144 -1.762 H3  EAT 20 
EAT H4  H4  H 0 1 N N N -15.630 8.389  29.573 -4.384 1.582  -0.292 H4  EAT 21 
EAT H5  H5  H 0 1 N N N -15.916 9.023  33.106 -2.285 -1.968 -0.808 H5  EAT 22 
EAT H6  H6  H 0 1 N N N -17.426 7.170  32.476 -4.707 -2.196 -0.200 H6  EAT 23 
EAT H7  H7  H 0 1 N N N -17.035 7.445  30.744 -3.645 -2.921 1.031  H7  EAT 24 
EAT H8  H8  H 0 1 N N N -15.753 6.900  31.879 -4.387 -1.329 1.322  H8  EAT 25 
EAT H9  H9  H 0 1 N N N -17.834 10.133 32.780 -1.057 -1.622 1.069  H9  EAT 26 
EAT H11 H11 H 0 1 N N N -16.930 11.499 30.392 -1.356 1.123  1.343  H11 EAT 27 
EAT H12 H12 H 0 1 N N N -17.944 13.892 31.052 1.133  1.455  1.834  H12 EAT 28 
EAT H13 H13 H 0 1 N N N -18.906 16.086 32.550 4.045  1.397  1.741  H13 EAT 29 
EAT H14 H14 H 0 1 N N N -19.099 16.954 34.874 5.871  0.347  0.476  H14 EAT 30 
EAT H15 H15 H 0 1 N N N -18.207 15.570 36.754 5.376  -1.203 -1.368 H15 EAT 31 
EAT H16 H16 H 0 1 N N N -17.128 13.400 36.206 3.067  -1.720 -1.969 H16 EAT 32 
# 
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 
EAT OAC CAA SING N N 1  
EAT OAD CAG SING N N 2  
EAT CAA CAG SING N N 3  
EAT CAA CAF SING N N 4  
EAT CAE CAG SING N N 5  
EAT CAE NAH SING N N 6  
EAT CAE CAP SING N N 7  
EAT CAB CAF SING N N 8  
EAT NAH CAF SING N N 9  
EAT NAQ CAP SING Y N 10 
EAT NAQ CAM SING Y N 11 
EAT CAP NAO DOUB Y N 12 
EAT CAM CAN SING Y N 13 
EAT CAM CAL DOUB Y N 14 
EAT CAN CAI DOUB Y N 15 
EAT NAO CAL SING Y N 16 
EAT CAL CAK SING Y N 17 
EAT CAI CAJ SING Y N 18 
EAT CAK CAJ DOUB Y N 19 
EAT OAD H1  SING N N 20 
EAT CAG H2  SING N N 21 
EAT CAA H3  SING N N 22 
EAT OAC H4  SING N N 23 
EAT CAF H5  SING N N 24 
EAT CAB H6  SING N N 25 
EAT CAB H7  SING N N 26 
EAT CAB H8  SING N N 27 
EAT NAH H9  SING N N 28 
EAT CAE H11 SING N N 29 
EAT NAQ H12 SING N N 30 
EAT CAN H13 SING N N 31 
EAT CAI H14 SING N N 32 
EAT CAJ H15 SING N N 33 
EAT CAK H16 SING N N 34 
# 
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 
EAT SMILES           ACDLabs              12.01 "OC3C(c2nc1ccccc1n2)NC(C)C3O"                                                                                                  
EAT InChI            InChI                1.03  "InChI=1S/C12H15N3O2/c1-6-10(16)11(17)9(13-6)12-14-7-4-2-3-5-8(7)15-12/h2-6,9-11,13,16-17H,1H3,(H,14,15)/t6-,9+,10+,11-/m0/s1" 
EAT InChIKey         InChI                1.03  WKDUAKZZRFRSAE-HCPDIIQCSA-N                                                                                                    
EAT SMILES_CANONICAL CACTVS               3.370 "C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2[nH]c3ccccc3n2"                                                                             
EAT SMILES           CACTVS               3.370 "C[CH]1N[CH]([CH](O)[CH]1O)c2[nH]c3ccccc3n2"                                                                                   
EAT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1[C@H]([C@H]([C@@H](N1)c2[nH]c3ccccc3n2)O)O"                                                                            
EAT SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(C(C(N1)c2[nH]c3ccccc3n2)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 
EAT "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol"  
EAT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-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 
EAT "Create component" 2013-02-19 RCSB 
EAT "Initial release"  2013-05-08 RCSB 
# 
