data_NVC
# 
_chem_comp.id                                    NVC 
_chem_comp.name                                  N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H25 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-15 
_chem_comp.pdbx_modified_date                    2009-01-16 
_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                        359.420 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NVC 
_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        3E3U 
_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 
NVC O28  O28  O 0 1 N N N 20.362 53.795 15.913 0.130  -0.486 1.418  O28  NVC 1  
NVC C27  C27  C 0 1 N N N 20.142 54.994 15.930 0.765  0.273  0.715  C27  NVC 2  
NVC C29  C29  C 0 1 N N R 18.709 55.504 15.926 2.084  -0.166 0.133  C29  NVC 3  
NVC C40  C40  C 0 1 N N N 17.901 55.091 17.160 2.388  -1.598 0.578  C40  NVC 4  
NVC C43  C43  C 0 1 N N N 18.550 55.556 18.472 1.372  -2.553 -0.050 C43  NVC 5  
NVC C46  C46  C 0 1 N N N 17.692 55.061 19.632 1.604  -3.968 0.484  C46  NVC 6  
NVC C49  C49  C 0 1 N N N 18.339 55.303 20.979 0.589  -4.924 -0.145 C49  NVC 7  
NVC C31  C31  C 0 1 N N N 18.069 54.923 14.659 3.193  0.767  0.623  C31  NVC 8  
NVC N34  N34  N 0 1 N N N 16.763 55.517 14.395 4.462  0.387  -0.002 N34  NVC 9  
NVC O35  O35  O 0 1 N N N 16.757 56.832 13.917 5.437  -0.317 0.746  O35  NVC 10 
NVC C37  C37  C 0 1 N N N 15.742 54.828 14.606 4.702  0.709  -1.289 C37  NVC 11 
NVC O39  O39  O 0 1 N N N 14.722 55.389 14.593 5.753  0.394  -1.806 O39  NVC 12 
NVC N17  N17  N 0 1 N N N 21.145 55.880 15.898 0.288  1.505  0.451  N17  NVC 13 
NVC C15  C15  C 0 1 N N S 22.533 55.408 15.859 -0.982 2.057  0.947  C15  NVC 14 
NVC C24  C24  C 0 1 N N N 23.373 56.655 15.621 -1.119 3.481  0.369  C24  NVC 15 
NVC C21  C21  C 0 1 N N N 22.516 57.768 16.209 -0.193 3.442  -0.876 C21  NVC 16 
NVC C18  C18  C 0 1 N N N 21.080 57.351 15.888 0.955  2.525  -0.377 C18  NVC 17 
NVC C3   C3   C 0 1 Y N N 22.896 54.862 17.179 -2.130 1.201  0.479  C3   NVC 18 
NVC O1   O1   O 0 1 Y N N 23.708 53.771 17.152 -3.153 0.801  1.251  O1   NVC 19 
NVC C6   C6   C 0 1 Y N N 23.892 53.472 18.508 -3.985 0.053  0.493  C6   NVC 20 
NVC C5   C5   C 0 1 Y N N 23.200 54.364 19.305 -3.418 0.014  -0.789 C5   NVC 21 
NVC N4   N4   N 0 1 Y N N 22.569 55.221 18.446 -2.275 0.749  -0.730 N4   NVC 22 
NVC C7   C7   C 0 1 Y N N 24.656 52.427 19.007 -5.177 -0.611 0.742  C7   NVC 23 
NVC C9   C9   C 0 1 Y N N 24.698 52.311 20.395 -5.800 -1.307 -0.273 C9   NVC 24 
NVC C11  C11  C 0 1 Y N N 24.004 53.205 21.210 -5.242 -1.349 -1.543 C11  NVC 25 
NVC C13  C13  C 0 1 Y N N 23.234 54.242 20.689 -4.060 -0.695 -1.807 C13  NVC 26 
NVC H29  H29  H 0 1 N N N 18.712 56.604 15.946 2.031  -0.127 -0.955 H29  NVC 27 
NVC H40  H40  H 0 1 N N N 16.900 55.542 17.088 3.392  -1.873 0.257  H40  NVC 28 
NVC H40A H40A H 0 0 N N N 17.856 53.992 17.179 2.323  -1.662 1.664  H40A NVC 29 
NVC H43  H43  H 0 1 N N N 19.565 55.141 18.554 0.362  -2.230 0.205  H43  NVC 30 
NVC H43A H43A H 0 0 N N N 18.618 56.654 18.493 1.492  -2.550 -1.134 H43A NVC 31 
NVC H46  H46  H 0 1 N N N 16.731 55.595 19.607 2.614  -4.292 0.229  H46  NVC 32 
NVC H46A H46A H 0 0 N N N 17.562 53.975 19.513 1.485  -3.972 1.567  H46A NVC 33 
NVC H49  H49  H 0 1 N N N 19.431 55.362 20.857 0.754  -5.932 0.236  H49  NVC 34 
NVC H49A H49A H 0 0 N N N 17.966 56.248 21.400 -0.421 -4.601 0.110  H49A NVC 35 
NVC H49B H49B H 0 0 N N N 18.090 54.475 21.659 0.708  -4.921 -1.228 H49B NVC 36 
NVC H31  H31  H 0 1 N N N 18.730 55.127 13.804 2.949  1.795  0.355  H31  NVC 37 
NVC H31A H31A H 0 0 N N N 17.932 53.842 14.807 3.283  0.686  1.707  H31A NVC 38 
NVC HO35 HO35 H 0 0 N N N 16.756 57.436 14.650 6.240  -0.523 0.249  HO35 NVC 39 
NVC H37  H37  H 0 1 N N N 15.803 53.766 14.791 3.959  1.246  -1.859 H37  NVC 40 
NVC H15  H15  H 0 1 N N N 22.682 54.635 15.091 -0.967 2.099  2.036  H15  NVC 41 
NVC H24  H24  H 0 1 N N N 24.350 56.588 16.122 -2.150 3.681  0.076  H24  NVC 42 
NVC H24A H24A H 0 0 N N N 23.614 56.814 14.560 -0.770 4.224  1.086  H24A NVC 43 
NVC H21  H21  H 0 1 N N N 22.671 57.859 17.294 -0.706 3.001  -1.730 H21  NVC 44 
NVC H21A H21A H 0 0 N N N 22.768 58.754 15.791 0.180  4.437  -1.117 H21A NVC 45 
NVC H18  H18  H 0 1 N N N 20.756 57.735 14.910 1.666  3.095  0.222  H18  NVC 46 
NVC H18A H18A H 0 0 N N N 20.347 57.752 16.604 1.460  2.057  -1.222 H18A NVC 47 
NVC H7   H7   H 0 1 N N N 25.186 51.745 18.359 -5.616 -0.583 1.728  H7   NVC 48 
NVC H9   H9   H 0 1 N N N 25.276 51.518 20.846 -6.728 -1.823 -0.078 H9   NVC 49 
NVC H11  H11  H 0 1 N N N 24.066 53.089 22.282 -5.739 -1.897 -2.329 H11  NVC 50 
NVC H13  H13  H 0 1 N N N 22.689 54.919 21.330 -3.630 -0.730 -2.797 H13  NVC 51 
# 
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 
NVC O28 C27  DOUB N N 1  
NVC C27 C29  SING N N 2  
NVC C27 N17  SING N N 3  
NVC C29 C40  SING N N 4  
NVC C29 C31  SING N N 5  
NVC C40 C43  SING N N 6  
NVC C43 C46  SING N N 7  
NVC C46 C49  SING N N 8  
NVC C31 N34  SING N N 9  
NVC N34 O35  SING N N 10 
NVC N34 C37  SING N N 11 
NVC C37 O39  DOUB N N 12 
NVC N17 C15  SING N N 13 
NVC N17 C18  SING N N 14 
NVC C15 C24  SING N N 15 
NVC C15 C3   SING N N 16 
NVC C24 C21  SING N N 17 
NVC C21 C18  SING N N 18 
NVC C3  O1   SING N N 19 
NVC C3  N4   DOUB N N 20 
NVC O1  C6   SING N N 21 
NVC C6  C5   DOUB N N 22 
NVC C6  C7   SING N N 23 
NVC C5  N4   SING N N 24 
NVC C5  C13  SING N N 25 
NVC C7  C9   DOUB N N 26 
NVC C9  C11  SING N N 27 
NVC C11 C13  DOUB N N 28 
NVC C29 H29  SING N N 29 
NVC C40 H40  SING N N 30 
NVC C40 H40A SING N N 31 
NVC C43 H43  SING N N 32 
NVC C43 H43A SING N N 33 
NVC C46 H46  SING N N 34 
NVC C46 H46A SING N N 35 
NVC C49 H49  SING N N 36 
NVC C49 H49A SING N N 37 
NVC C49 H49B SING N N 38 
NVC C31 H31  SING N N 39 
NVC C31 H31A SING Y N 40 
NVC O35 HO35 SING Y N 41 
NVC C37 H37  SING Y N 42 
NVC C15 H15  SING Y N 43 
NVC C24 H24  SING Y N 44 
NVC C24 H24A SING Y N 45 
NVC C21 H21  SING Y N 46 
NVC C21 H21A SING Y N 47 
NVC C18 H18  SING N N 48 
NVC C18 H18A SING Y N 49 
NVC C7  H7   SING N N 50 
NVC C9  H9   SING Y N 51 
NVC C11 H11  SING N N 52 
NVC C13 H13  SING N N 53 
# 
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 
NVC SMILES           ACDLabs              10.04 O=CN(O)CC(C(=O)N3CCCC3c1nc2ccccc2o1)CCCC                                                                                                                      
NVC InChI            InChI                1.02b InChI=1/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16+/m1/s1 
NVC InChIKey         InChI                1.02b QDDZLTVSNABZIK-ZBFHGGJFBB                                                                                                                                     
NVC SMILES_CANONICAL CACTVS               3.341 CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c2oc3ccccc3n2                                                                                                              
NVC SMILES           CACTVS               3.341 CCCC[CH](CN(O)C=O)C(=O)N1CCC[CH]1c2oc3ccccc3n2                                                                                                                
NVC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC[C@H](CN(C=O)O)C(=O)N1CCC[C@H]1c2nc3ccccc3o2                                                                                                              
NVC SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC(CN(C=O)O)C(=O)N1CCCC1c2nc3ccccc3o2                                                                                                                      
# 
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 
NVC "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide  
NVC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonylhexyl]-N-hydroxy-methanamide 
# 
