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 #