data_V6F
# 
_chem_comp.id                                    V6F 
_chem_comp.name                                  "(4R)-1-acetyl-4-hydroxy-N-methyl-L-prolinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H14 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-06-04 
_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                        186.208 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V6F 
_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        4AWJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
V6F O01  O01  O 0 1 N N N -10.536 78.753 1.248  2.535  -1.928 -0.775 O01  V6F 1  
V6F C02  C02  C 0 1 N N R -9.155  78.578 1.490  1.769  -1.737 0.417  C02  V6F 2  
V6F C03  C03  C 0 1 N N N -8.737  79.643 2.495  0.254  -1.922 0.139  C03  V6F 3  
V6F C04  C04  C 0 1 N N S -8.417  80.891 1.674  -0.166 -0.546 -0.420 C04  V6F 4  
V6F C05  C05  C 0 1 N N N -7.129  81.518 2.219  -1.532 -0.177 0.098  C05  V6F 5  
V6F N06  N06  N 0 1 N N N -7.339  82.546 3.158  -2.634 -0.702 -0.473 N06  V6F 6  
V6F C07  C07  C 0 1 N N N -6.164  83.187 3.716  -3.962 -0.343 0.031  C07  V6F 7  
V6F O08  O08  O 0 1 N N N -6.017  81.181 1.885  -1.640 0.592  1.030  O08  V6F 8  
V6F N09  N09  N 0 1 N N N -8.204  80.402 0.289  0.827  0.434  0.044  N09  V6F 9  
V6F C10  C10  C 0 1 N N N -7.850  81.287 -0.746 0.826  1.750  -0.247 C10  V6F 10 
V6F C11  C11  C 0 1 N N N -7.656  80.705 -2.133 1.910  2.643  0.299  C11  V6F 11 
V6F O12  O12  O 0 1 N N N -7.713  82.472 -0.504 -0.047 2.216  -0.948 O12  V6F 12 
V6F C13  C13  C 0 1 N N N -8.419  78.953 0.193  1.822  -0.260 0.881  C13  V6F 13 
V6F H01  H01  H 0 1 N N N -10.833 78.103 0.623  3.488  -1.822 -0.650 H01  V6F 14 
V6F H02  H02  H 0 1 N N N -8.890  77.566 1.830  2.106  -2.408 1.207  H02  V6F 15 
V6F H031 H031 H 0 0 N N N -9.557  79.848 3.199  0.090  -2.705 -0.601 H031 V6F 16 
V6F H032 H032 H 0 0 N N N -7.848  79.314 3.054  -0.283 -2.144 1.061  H032 V6F 17 
V6F H131 H131 H 0 0 N N N -7.458  78.422 0.126  1.552  -0.184 1.934  H131 V6F 18 
V6F H132 H132 H 0 0 N N N -9.034  78.710 -0.686 2.816  0.155  0.712  H132 V6F 19 
V6F H04  H04  H 0 1 N N N -9.248  81.610 1.721  -0.179 -0.577 -1.510 H04  V6F 20 
V6F H06  H06  H 0 1 N N N -8.261  82.823 3.429  -2.548 -1.317 -1.218 H06  V6F 21 
V6F H071 H071 H 0 0 N N N -6.474  83.965 4.430  -4.044 -0.635 1.078  H071 V6F 22 
V6F H072 H072 H 0 0 N N N -5.549  82.437 4.235  -4.106 0.734  -0.059 H072 V6F 23 
V6F H073 H073 H 0 0 N N N -5.577  83.645 2.906  -4.724 -0.862 -0.551 H073 V6F 24 
V6F H111 H111 H 0 0 N N N -7.385  81.508 -2.834 2.599  2.051  0.902  H111 V6F 25 
V6F H112 H112 H 0 0 N N N -6.852  79.955 -2.107 2.453  3.103  -0.527 H112 V6F 26 
V6F H113 H113 H 0 0 N N N -8.591  80.229 -2.465 1.463  3.421  0.918  H113 V6F 27 
# 
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 
V6F O01 C02  SING N N 1  
V6F C02 C03  SING N N 2  
V6F C02 C13  SING N N 3  
V6F C03 C04  SING N N 4  
V6F C04 C05  SING N N 5  
V6F C04 N09  SING N N 6  
V6F C05 N06  SING N N 7  
V6F C05 O08  DOUB N N 8  
V6F N06 C07  SING N N 9  
V6F N09 C10  SING N N 10 
V6F N09 C13  SING N N 11 
V6F C10 C11  SING N N 12 
V6F C10 O12  DOUB N N 13 
V6F O01 H01  SING N N 14 
V6F C02 H02  SING N N 15 
V6F C03 H031 SING N N 16 
V6F C03 H032 SING N N 17 
V6F C13 H131 SING N N 18 
V6F C13 H132 SING N N 19 
V6F C04 H04  SING N N 20 
V6F N06 H06  SING N N 21 
V6F C07 H071 SING N N 22 
V6F C07 H072 SING N N 23 
V6F C07 H073 SING N N 24 
V6F C11 H111 SING N N 25 
V6F C11 H112 SING N N 26 
V6F C11 H113 SING N N 27 
# 
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 
V6F SMILES           ACDLabs              12.01 "O=C(N1C(C(=O)NC)CC(O)C1)C"                                                                       
V6F InChI            InChI                1.03  "InChI=1S/C8H14N2O3/c1-5(11)10-4-6(12)3-7(10)8(13)9-2/h6-7,12H,3-4H2,1-2H3,(H,9,13)/t6-,7+/m1/s1" 
V6F InChIKey         InChI                1.03  XAZYBLFYZNUKHD-RQJHMYQMSA-N                                                                       
V6F SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O"                                                               
V6F SMILES           CACTVS               3.385 "CNC(=O)[CH]1C[CH](O)CN1C(C)=O"                                                                   
V6F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)N1C[C@@H](C[C@H]1C(=O)NC)O"                                                                
V6F SMILES           "OpenEye OEToolkits" 1.9.2 "CC(=O)N1CC(CC1C(=O)NC)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 
V6F "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-1-acetyl-4-hydroxy-N-methyl-L-prolinamide"                   
V6F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,4R)-1-ethanoyl-N-methyl-4-oxidanyl-pyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V6F "Create component"  2012-06-04 EBI  
V6F "Initial release"   2012-11-09 RCSB 
V6F "Modify descriptor" 2014-09-05 RCSB 
# 
