data_NFH
# 
_chem_comp.id                                    NFH 
_chem_comp.name                                  "N~2~-[(2R)-2-{[formyl(hydroxy)amino]methyl}-4-methylpentanoyl]-N,3-dimethyl-L-valinamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H29 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-21 
_chem_comp.pdbx_modified_date                    2011-07-13 
_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                        315.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NFH 
_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        1gkc 
_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 
NFH C    C    C 0 1 N N N 41.103 13.852 141.935 -0.143 0.381  0.544  C    NFH 1  
NFH N    N    N 0 1 N N N 41.894 15.346 145.441 -3.331 -1.495 -0.168 N    NFH 2  
NFH O    O    O 0 1 N N N 42.049 13.051 141.732 0.051  0.847  1.647  O    NFH 3  
NFH C1   C1   C 0 1 N N N 39.789 13.241 138.843 3.228  0.328  -0.867 C1   NFH 4  
NFH N1   N1   N 0 1 N N N 39.910 13.731 141.312 0.901  0.049  -0.240 N1   NFH 5  
NFH O1   O1   O 0 1 N N N 39.414 14.401 138.550 2.947  -0.095 -1.968 O1   NFH 6  
NFH N2   N2   N 0 1 N N N 40.416 12.393 137.981 4.401  0.962  -0.668 N2   NFH 7  
NFH CA   CA   C 0 1 N N R 41.287 15.047 142.944 -1.552 0.169  0.054  CA   NFH 8  
NFH CB   CB   C 0 1 N N N 42.395 16.088 142.486 -2.482 1.187  0.717  CB   NFH 9  
NFH CG   CG   C 0 1 N N N 42.202 16.892 141.164 -2.118 2.595  0.243  CG   NFH 10 
NFH CM   CM   C 0 1 N N N 43.101 15.578 145.982 -3.455 -1.724 -1.491 CM   NFH 11 
NFH OM   OM   O 0 1 N N N 43.304 16.343 146.865 -4.550 -1.929 -1.971 OM   NFH 12 
NFH CN   CN   C 0 1 N N N 41.674 14.384 144.328 -2.009 -1.247 0.411  CN   NFH 13 
NFH ON   ON   O 0 1 N N N 40.878 16.003 145.917 -4.479 -1.494 0.661  ON   NFH 14 
NFH CA1  CA1  C 0 1 N N S 39.558 12.636 140.307 2.267  0.144  0.279  CA1  NFH 15 
NFH CB1  CB1  C 0 1 N N N 38.064 12.068 140.550 2.616  -1.139 1.036  CB1  NFH 16 
NFH CD1  CD1  C 0 1 N N N 40.988 17.843 141.282 -2.409 2.721  -1.254 CD1  NFH 17 
NFH CD2  CD2  C 0 1 N N N 43.397 17.813 140.945 -2.949 3.624  1.012  CD2  NFH 18 
NFH CG1  CG1  C 0 1 N N N 37.671 10.934 139.534 2.567  -2.328 0.075  CG1  NFH 19 
NFH CG2  CG2  C 0 1 N N N 37.918 11.501 141.991 4.023  -1.017 1.625  CG2  NFH 20 
NFH CG3  CG3  C 0 1 N N N 36.936 13.161 140.404 1.607  -1.354 2.166  CG3  NFH 21 
NFH CN2  CN2  C 0 1 N N N 40.752 12.702 136.573 5.387  1.035  -1.749 CN2  NFH 22 
NFH HN1  HN1  H 0 1 N N N 39.206 14.408 141.525 0.747  -0.255 -1.149 HN1  NFH 23 
NFH H2   H2   H 0 1 N N N 40.670 11.490 138.327 4.592  1.370  0.191  H2   NFH 24 
NFH HA   HA   H 0 1 N N N 40.359 15.634 143.005 -1.584 0.298  -1.028 HA   NFH 25 
NFH HB   HB   H 0 1 N N N 42.466 16.834 143.291 -3.514 0.967  0.444  HB   NFH 26 
NFH HBA  HBA  H 0 1 N N N 43.324 15.512 142.362 -2.372 1.128  1.800  HBA  NFH 27 
NFH HG   HG   H 0 1 N N N 42.074 16.161 140.352 -1.058 2.776  0.423  HG   NFH 28 
NFH HM   HM   H 0 1 N N N 43.944 15.031 145.586 -2.579 -1.725 -2.123 HM   NFH 29 
NFH HN   HN   H 0 1 N N N 40.851 13.715 144.621 -2.062 -1.349 1.495  HN   NFH 30 
NFH HNA  HNA  H 0 1 N N N 42.608 13.823 144.181 -1.296 -1.970 0.013  HNA  NFH 31 
NFH HON  HON  H 0 1 N N N 41.171 16.578 146.614 -4.290 -1.321 1.593  HON  NFH 32 
NFH HA1  HA1  H 0 1 N N N 40.207 11.757 140.433 2.340  0.996  0.955  HA1  NFH 33 
NFH HD1  HD1  H 0 1 N N N 40.866 18.402 140.342 -2.150 3.724  -1.592 HD1  NFH 34 
NFH HD1A HD1A H 0 0 N N N 40.080 17.255 141.479 -1.817 1.988  -1.802 HD1A NFH 35 
NFH HD1B HD1B H 0 0 N N N 41.154 18.549 142.109 -3.469 2.540  -1.434 HD1B NFH 36 
NFH HD2  HD2  H 0 1 N N N 43.258 18.379 140.012 -2.741 3.534  2.079  HD2  NFH 37 
NFH HD2A HD2A H 0 0 N N N 43.480 18.513 141.789 -2.689 4.627  0.675  HD2A NFH 38 
NFH HD2B HD2B H 0 0 N N N 44.315 17.212 140.876 -4.008 3.442  0.832  HD2B NFH 39 
NFH HG1  HG1  H 0 1 N N N 36.649 10.588 139.747 3.286  -2.174 -0.730 HG1  NFH 40 
NFH HG1A HG1A H 0 0 N N N 37.718 11.329 138.508 2.815  -3.242 0.615  HG1A NFH 41 
NFH HG1B HG1B H 0 0 N N N 38.371 10.092 139.636 1.565  -2.415 -0.345 HG1B NFH 42 
NFH HG2  HG2  H 0 1 N N N 36.896 11.121 142.134 4.056  -0.172 2.314  HG2  NFH 43 
NFH HG2A HG2A H 0 0 N N N 38.638 10.682 142.137 4.273  -1.933 2.161  HG2A NFH 44 
NFH HG2B HG2B H 0 0 N N N 38.118 12.299 142.721 4.741  -0.859 0.821  HG2B NFH 45 
NFH HG3  HG3  H 0 1 N N N 35.953 12.700 140.583 0.605  -1.441 1.747  HG3  NFH 46 
NFH HG3A HG3A H 0 0 N N N 37.104 13.962 141.139 1.855  -2.268 2.706  HG3A NFH 47 
NFH HG3B HG3B H 0 0 N N N 36.964 13.583 139.389 1.642  -0.507 2.851  HG3B NFH 48 
NFH HN2  HN2  H 0 1 N N N 41.253 11.836 136.117 6.265  1.582  -1.404 HN2  NFH 49 
NFH HN2A HN2A H 0 0 N N N 39.830 12.927 136.017 5.680  0.027  -2.042 HN2A NFH 50 
NFH H29  H29  H 0 1 N N N 41.422 13.573 136.539 4.951  1.551  -2.604 H29  NFH 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 
NFH C   CA   SING N N 1  
NFH N   ON   SING N N 2  
NFH N   CM   SING N N 3  
NFH O   C    DOUB N N 4  
NFH C1  CA1  SING N N 5  
NFH N1  C    SING N N 6  
NFH O1  C1   DOUB N N 7  
NFH N2  C1   SING N N 8  
NFH CA  CN   SING N N 9  
NFH CB  CA   SING N N 10 
NFH CG  CB   SING N N 11 
NFH CG  CD1  SING N N 12 
NFH CM  OM   DOUB N N 13 
NFH CN  N    SING N N 14 
NFH CA1 N1   SING N N 15 
NFH CA1 CB1  SING N N 16 
NFH CB1 CG2  SING N N 17 
NFH CD2 CG   SING N N 18 
NFH CG1 CB1  SING N N 19 
NFH CG3 CB1  SING N N 20 
NFH CN2 N2   SING N N 21 
NFH N1  HN1  SING N N 22 
NFH N2  H2   SING N N 23 
NFH CA  HA   SING N N 24 
NFH CB  HB   SING N N 25 
NFH CB  HBA  SING N N 26 
NFH CG  HG   SING N N 27 
NFH CM  HM   SING N N 28 
NFH CN  HN   SING N N 29 
NFH CN  HNA  SING N N 30 
NFH ON  HON  SING N N 31 
NFH CA1 HA1  SING N N 32 
NFH CD1 HD1  SING N N 33 
NFH CD1 HD1A SING N N 34 
NFH CD1 HD1B SING N N 35 
NFH CD2 HD2  SING N N 36 
NFH CD2 HD2A SING N N 37 
NFH CD2 HD2B SING N N 38 
NFH CG1 HG1  SING N N 39 
NFH CG1 HG1A SING N N 40 
NFH CG1 HG1B SING N N 41 
NFH CG2 HG2  SING N N 42 
NFH CG2 HG2A SING N N 43 
NFH CG2 HG2B SING N N 44 
NFH CG3 HG3  SING N N 45 
NFH CG3 HG3A SING N N 46 
NFH CG3 HG3B SING N N 47 
NFH CN2 HN2  SING N N 48 
NFH CN2 HN2A SING N N 49 
NFH CN2 H29  SING N N 50 
# 
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 
NFH SMILES           ACDLabs              12.01 "O=CN(O)CC(C(=O)NC(C(=O)NC)C(C)(C)C)CC(C)C"                                                                                             
NFH SMILES_CANONICAL CACTVS               3.370 "CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CN(O)C=O)C(C)(C)C"                                                                                    
NFH SMILES           CACTVS               3.370 "CNC(=O)[CH](NC(=O)[CH](CC(C)C)CN(O)C=O)C(C)(C)C"                                                                                       
NFH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C"                                                                                     
NFH SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)CC(CN(C=O)O)C(=O)NC(C(=O)NC)C(C)(C)C"                                                                                             
NFH InChI            InChI                1.03  "InChI=1S/C15H29N3O4/c1-10(2)7-11(8-18(22)9-19)13(20)17-12(14(21)16-6)15(3,4)5/h9-12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)/t11-,12-/m1/s1" 
NFH InChIKey         InChI                1.03  YRLGSCVOSAUJJE-VXGBXAGGSA-N                                                                                                             
# 
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 
NFH "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-[(2R)-2-{[formyl(hydroxy)amino]methyl}-4-methylpentanoyl]-N,3-dimethyl-L-valinamide"                             
NFH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-butan-2-yl]-2-[[hydroxy(methanoyl)amino]methyl]-4-methyl-pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NFH "Create component"  2011-01-21 RCSB 
NFH "Modify descriptor" 2011-06-04 RCSB 
# 
