data_ECQ
# 
_chem_comp.id                                    ECQ 
_chem_comp.name                                  (3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H16 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        172.225 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ECQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
ECQ OAD  OAD  O 0 1 N N N 18.131 1.327  -2.067 1.124  -1.956 -0.121 OAD  ECQ 1  
ECQ CD2  CD2  C 0 1 N N N 19.061 1.405  -1.267 1.612  -0.848 -0.045 CD2  ECQ 2  
ECQ CG   CG   C 0 1 N N S 20.281 0.525  -1.250 1.205  0.338  -0.892 CG   ECQ 3  
ECQ CD1  CD1  C 0 1 N N N 20.691 0.651  0.228  2.365  1.345  -0.717 CD1  ECQ 4  
ECQ CAE  CAE  C 0 1 N N N 20.243 2.046  0.693  2.946  0.921  0.650  CAE  ECQ 5  
ECQ NAH  NAH  N 0 1 N N N 19.170 2.281  -0.275 2.587  -0.493 0.809  NAH  ECQ 6  
ECQ CB   CB   C 0 1 N N N 20.034 -0.930 -1.640 -0.106 0.938  -0.380 CB   ECQ 7  
ECQ CA   CA   C 0 1 N N S 21.358 -1.713 -1.756 -1.242 -0.064 -0.592 CA   ECQ 8  
ECQ N    N    N 0 1 N N N 22.120 -1.209 -2.897 -1.008 -1.253 0.239  N    ECQ 9  
ECQ C    C    C 0 1 N N R 21.002 -3.144 -2.121 -2.572 0.581  -0.195 C    ECQ 10 
ECQ O    O    O 0 1 N N N 20.730 -3.926 -0.952 -2.484 1.067  1.145  O    ECQ 11 
ECQ CMK  CMK  C 0 1 N N N 22.047 -3.774 -3.041 -3.691 -0.459 -0.289 CMK  ECQ 12 
ECQ HN1  1HN  H 0 1 N N N 21.510 -1.094 -3.681 -0.970 -1.009 1.217  HN1  ECQ 13 
ECQ HN2  2HN  H 0 1 N N N 22.529 -0.328 -2.661 -1.711 -1.957 0.068  HN2  ECQ 14 
ECQ HA   HA   H 0 1 N N N 21.925 -1.624 -0.818 -1.279 -0.356 -1.641 HA   ECQ 15 
ECQ HMK1 1HMK H 0 0 N N N 21.613 -3.925 -4.040 -4.638 0.001  -0.006 HMK1 ECQ 16 
ECQ HMK2 2HMK H 0 0 N N N 22.918 -3.107 -3.117 -3.758 -0.830 -1.311 HMK2 ECQ 17 
ECQ HMK3 3HMK H 0 0 N N N 22.362 -4.743 -2.628 -3.474 -1.287 0.385  HMK3 ECQ 18 
ECQ HB1  1HB  H 0 1 N N N 19.408 -1.403 -0.869 -0.013 1.161  0.683  HB1  ECQ 19 
ECQ HB2  2HB  H 0 1 N N N 19.533 -0.947 -2.619 -0.324 1.855  -0.926 HB2  ECQ 20 
ECQ HG   HG   H 0 1 N N N 21.035 0.831  -1.990 1.106  0.044  -1.937 HG   ECQ 21 
ECQ HAH  HAH  H 0 1 N N N 18.551 3.062  -0.193 3.002  -1.095 1.446  HAH  ECQ 22 
ECQ HAE1 1HAE H 0 0 N N N 19.893 2.061  1.736  4.030  1.041  0.653  HAE1 ECQ 23 
ECQ HAE2 2HAE H 0 0 N N N 21.034 2.810  0.709  2.499  1.512  1.450  HAE2 ECQ 24 
ECQ HD11 1HD1 H 0 0 N N N 20.202 -0.129 0.830  3.106  1.228  -1.508 HD11 ECQ 25 
ECQ HD12 2HD1 H 0 0 N N N 21.777 0.525  0.348  1.992  2.368  -0.682 HD12 ECQ 26 
ECQ H    H    H 0 1 N N N 20.069 -3.123 -2.703 -2.789 1.410  -0.869 H    ECQ 27 
ECQ HO   HO   H 0 1 N N N 20.670 -4.843 -1.191 -3.294 1.490  1.464  HO   ECQ 28 
# 
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 
ECQ OAD CD2  DOUB N N 1  
ECQ CD2 CG   SING N N 2  
ECQ CD2 NAH  SING N N 3  
ECQ CG  CB   SING N N 4  
ECQ CG  HG   SING N N 5  
ECQ CG  CD1  SING N N 6  
ECQ CD1 CAE  SING N N 7  
ECQ CD1 HD11 SING N N 8  
ECQ CD1 HD12 SING N N 9  
ECQ CAE NAH  SING N N 10 
ECQ CAE HAE1 SING N N 11 
ECQ CAE HAE2 SING N N 12 
ECQ NAH HAH  SING N N 13 
ECQ CB  CA   SING N N 14 
ECQ CB  HB1  SING N N 15 
ECQ CB  HB2  SING N N 16 
ECQ CA  N    SING N N 17 
ECQ CA  HA   SING N N 18 
ECQ CA  C    SING N N 19 
ECQ N   HN1  SING N N 20 
ECQ N   HN2  SING N N 21 
ECQ C   O    SING N N 22 
ECQ C   CMK  SING N N 23 
ECQ C   H    SING N N 24 
ECQ O   HO   SING N N 25 
ECQ CMK HMK1 SING N N 26 
ECQ CMK HMK2 SING N N 27 
ECQ CMK HMK3 SING N N 28 
# 
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 
ECQ SMILES           ACDLabs              10.04 O=C1NCCC1CC(N)C(O)C                                                                                   
ECQ InChI            InChI                1.02b InChI=1/C8H16N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h5-7,11H,2-4,9H2,1H3,(H,10,12)/t5-,6+,7+/m1/s1/f/h10H 
ECQ InChIKey         InChI                1.02b CXMPAAAEMQSIAK-CRMMZBBZDN                                                                             
ECQ SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)[C@@H](N)C[C@@H]1CCNC1=O                                                                    
ECQ SMILES           CACTVS               3.341 C[CH](O)[CH](N)C[CH]1CCNC1=O                                                                          
ECQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@H](C[C@@H]1CCNC1=O)N)O                                                                      
ECQ SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(CC1CCNC1=O)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 
ECQ "SYSTEMATIC NAME" ACDLabs              10.04 (3S)-3-[(2S,3R)-2-amino-3-hydroxybutyl]pyrrolidin-2-one  
ECQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-3-[(2S,3R)-2-amino-3-hydroxy-butyl]pyrrolidin-2-one 
# 
