data_UHF # _chem_comp.id UHF _chem_comp.name "N-((2R,4S)-2-butyl-5-methyl-4-(3-(5-methylpyridin-2-yl)ureido)-3-oxohexyl)-N-hydroxyformamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H30 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-20 _chem_comp.pdbx_modified_date 2012-06-22 _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 378.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UHF _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 3U7N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 UHF C C C 0 1 N N N -16.958 144.767 44.829 -1.696 -0.604 0.573 C UHF 1 UHF N N N 0 1 N N N -16.767 146.621 46.412 0.683 -0.288 0.933 N UHF 2 UHF O O O 0 1 N N N -15.815 144.966 44.447 -2.417 -1.097 1.407 O UHF 3 UHF CA CA C 0 1 N N S -17.534 145.422 46.094 -0.320 -1.173 0.336 CA UHF 4 UHF CB CB C 0 1 N N N -18.964 145.855 45.832 -0.223 -2.559 0.976 CB UHF 5 UHF CAA CAA C 0 1 N N N -16.823 140.256 47.178 -4.844 4.794 -0.084 CAA UHF 6 UHF CAB CAB C 0 1 N N N -9.910 147.724 49.251 7.956 0.876 -1.362 CAB UHF 7 UHF OAE OAE O 0 1 N N N -18.589 141.352 40.666 -6.055 -1.071 -0.376 OAE UHF 8 UHF OAF OAF O 0 1 N N N -15.059 145.510 47.273 2.248 -1.005 -0.472 OAF UHF 9 UHF OAH OAH O 0 1 N N N -19.925 143.613 41.629 -3.791 -2.230 -1.183 OAH UHF 10 UHF CAI CAI C 0 1 N N N -18.063 142.238 41.322 -5.153 -0.324 -0.692 CAI UHF 11 UHF CAJ CAJ C 0 1 Y N N -12.169 146.886 49.311 6.372 1.479 0.493 CAJ UHF 12 UHF CAK CAK C 0 1 Y N N -13.453 146.884 48.793 5.117 1.389 1.068 CAK UHF 13 UHF CAL CAL C 0 1 Y N N -11.530 148.508 47.682 5.583 0.074 -1.272 CAL UHF 14 UHF CAM CAM C 0 1 N N N -17.130 140.557 45.730 -4.436 3.544 0.699 CAM UHF 15 UHF CAN CAN C 0 1 N N N -17.046 142.055 45.538 -3.552 2.658 -0.180 CAN UHF 16 UHF CAO CAO C 0 1 N N N -17.470 142.408 44.117 -3.144 1.408 0.604 CAO UHF 17 UHF CAP CAP C 0 1 N N N -17.900 144.332 42.590 -2.887 0.075 -1.493 CAP UHF 18 UHF NAQ NAQ N 0 1 Y N N -12.825 148.483 47.184 4.396 0.007 -0.701 NAQ UHF 19 UHF NAR NAR N 0 1 N N N -14.955 147.729 47.196 2.867 0.535 1.004 NAR UHF 20 UHF CAT CAT C 0 1 N N N -15.568 146.574 46.973 1.944 -0.278 0.455 CAT UHF 21 UHF CAV CAV C 0 1 Y N N -11.201 147.704 48.752 6.604 0.806 -0.699 CAV UHF 22 UHF CAW CAW C 0 1 Y N N -13.755 147.701 47.723 4.136 0.634 0.436 CAW UHF 23 UHF CAY CAY C 0 1 N N R -17.903 143.878 44.042 -2.174 0.574 -0.236 CAY UHF 24 UHF NBA NBA N 0 1 N N N -18.638 143.355 41.813 -3.976 -0.828 -1.111 NBA UHF 25 UHF CG1 CG1 C 0 1 N N N -18.933 147.156 45.041 -1.191 -3.513 0.274 CG1 UHF 26 UHF CG2 CG2 C 0 1 N N N -19.649 146.109 47.163 1.206 -3.087 0.836 CG2 UHF 27 UHF HN HN H 0 1 N N N -17.162 147.514 46.198 0.441 0.292 1.672 HN UHF 28 UHF HA HA H 0 1 N N N -17.489 144.698 46.921 -0.140 -1.254 -0.737 HA UHF 29 UHF HB HB H 0 1 N N N -19.505 145.078 45.272 -0.483 -2.490 2.032 HB UHF 30 UHF HAA HAA H 0 1 N N N -16.877 139.170 47.347 -5.397 4.499 -0.976 HAA UHF 31 UHF HAAA HAAA H 0 0 N N N -15.812 140.615 47.420 -5.474 5.425 0.541 HAAA UHF 32 UHF HAAB HAAB H 0 0 N N N -17.557 140.764 47.821 -3.951 5.347 -0.377 HAAB UHF 33 UHF HAB HAB H 0 1 N N N -9.303 146.969 48.730 8.582 0.062 -0.996 HAB UHF 34 UHF HABA HABA H 0 0 N N N -9.471 148.720 49.092 7.836 0.784 -2.441 HABA UHF 35 UHF HABB HABB H 0 0 N N N -9.930 147.499 50.328 8.427 1.830 -1.128 HABB UHF 36 UHF HOAH HOAH H 0 0 N N N -20.319 142.913 41.122 -2.915 -2.496 -1.494 HOAH UHF 37 UHF HAI HAI H 0 1 N N N -17.012 142.112 41.534 -5.294 0.746 -0.637 HAI UHF 38 UHF HAJ HAJ H 0 1 N N N -11.923 146.251 50.149 7.153 2.062 0.959 HAJ UHF 39 UHF HAK HAK H 0 1 N N N -14.212 146.248 49.223 4.902 1.899 1.996 HAK UHF 40 UHF HAL HAL H 0 1 N N N -10.787 149.152 47.235 5.759 -0.451 -2.199 HAL UHF 41 UHF HAM HAM H 0 1 N N N -16.401 140.053 45.078 -3.883 3.839 1.591 HAM UHF 42 UHF HAMA HAMA H 0 0 N N N -18.140 140.202 45.478 -5.329 2.991 0.991 HAMA UHF 43 UHF HAN HAN H 0 1 N N N -17.714 142.555 46.255 -4.104 2.363 -1.072 HAN UHF 44 UHF HANA HANA H 0 0 N N N -16.012 142.389 45.706 -2.659 3.211 -0.472 HANA UHF 45 UHF HAO HAO H 0 1 N N N -16.622 142.245 43.435 -2.658 1.705 1.533 HAO UHF 46 UHF HAOA HAOA H 0 0 N N N -18.313 141.767 43.821 -4.030 0.816 0.830 HAOA UHF 47 UHF HAP HAP H 0 1 N N N -18.378 145.319 42.504 -3.295 0.924 -2.042 HAP UHF 48 UHF HAPA HAPA H 0 0 N N N -16.866 144.402 42.221 -2.177 -0.459 -2.126 HAPA UHF 49 UHF HNAR HNAR H 0 0 N N N -15.396 148.597 46.968 2.648 1.053 1.795 HNAR UHF 50 UHF HAY HAY H 0 1 N N N -18.912 143.960 44.472 -1.320 1.189 -0.522 HAY UHF 51 UHF HG1 HG1 H 0 1 N N N -19.962 147.488 44.840 -0.996 -3.506 -0.798 HG1 UHF 52 UHF HG1A HG1A H 0 0 N N N -18.406 147.926 45.623 -1.051 -4.523 0.662 HG1A UHF 53 UHF HG1B HG1B H 0 0 N N N -18.408 146.993 44.088 -2.216 -3.192 0.459 HG1B UHF 54 UHF HG2 HG2 H 0 1 N N N -20.688 146.424 46.987 1.895 -2.407 1.336 HG2 UHF 55 UHF HG2A HG2A H 0 0 N N N -19.642 145.186 47.761 1.275 -4.074 1.292 HG2A UHF 56 UHF HG2B HG2B H 0 0 N N N -19.113 146.901 47.706 1.465 -3.156 -0.221 HG2B UHF 57 # 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 UHF C O DOUB N N 1 UHF C CA SING N N 2 UHF C CAY SING N N 3 UHF N CA SING N N 4 UHF N CAT SING N N 5 UHF CA CB SING N N 6 UHF CB CG1 SING N N 7 UHF CB CG2 SING N N 8 UHF CAA CAM SING N N 9 UHF CAB CAV SING N N 10 UHF OAE CAI DOUB N N 11 UHF OAF CAT DOUB N N 12 UHF OAH NBA SING N N 13 UHF CAI NBA SING N N 14 UHF CAJ CAK DOUB Y N 15 UHF CAJ CAV SING Y N 16 UHF CAK CAW SING Y N 17 UHF CAL NAQ SING Y N 18 UHF CAL CAV DOUB Y N 19 UHF CAM CAN SING N N 20 UHF CAN CAO SING N N 21 UHF CAO CAY SING N N 22 UHF CAP CAY SING N N 23 UHF CAP NBA SING N N 24 UHF NAQ CAW DOUB Y N 25 UHF NAR CAT SING N N 26 UHF NAR CAW SING N N 27 UHF N HN SING N N 28 UHF CA HA SING N N 29 UHF CB HB SING N N 30 UHF CAA HAA SING N N 31 UHF CAA HAAA SING N N 32 UHF CAA HAAB SING N N 33 UHF CAB HAB SING N N 34 UHF CAB HABA SING N N 35 UHF CAB HABB SING N N 36 UHF OAH HOAH SING N N 37 UHF CAI HAI SING N N 38 UHF CAJ HAJ SING N N 39 UHF CAK HAK SING N N 40 UHF CAL HAL SING N N 41 UHF CAM HAM SING N N 42 UHF CAM HAMA SING N N 43 UHF CAN HAN SING N N 44 UHF CAN HANA SING N N 45 UHF CAO HAO SING N N 46 UHF CAO HAOA SING N N 47 UHF CAP HAP SING N N 48 UHF CAP HAPA SING N N 49 UHF NAR HNAR SING N N 50 UHF CAY HAY SING N N 51 UHF CG1 HG1 SING N N 52 UHF CG1 HG1A SING N N 53 UHF CG1 HG1B SING N N 54 UHF CG2 HG2 SING N N 55 UHF CG2 HG2A SING N N 56 UHF CG2 HG2B SING N N 57 # 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 UHF SMILES ACDLabs 12.01 "O=C(Nc1ncc(cc1)C)NC(C(=O)C(CCCC)CN(O)C=O)C(C)C" UHF InChI InChI 1.03 "InChI=1S/C19H30N4O4/c1-5-6-7-15(11-23(27)12-24)18(25)17(13(2)3)22-19(26)21-16-9-8-14(4)10-20-16/h8-10,12-13,15,17,27H,5-7,11H2,1-4H3,(H2,20,21,22,26)/t15-,17+/m1/s1" UHF InChIKey InChI 1.03 AMPUUHFRILVRDV-WBVHZDCISA-N UHF SMILES_CANONICAL CACTVS 3.370 "CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccc(C)cn1)C(C)C" UHF SMILES CACTVS 3.370 "CCCC[CH](CN(O)C=O)C(=O)[CH](NC(=O)Nc1ccc(C)cn1)C(C)C" UHF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCC[C@H](CN(C=O)O)C(=O)[C@H](C(C)C)NC(=O)Nc1ccc(cn1)C" UHF SMILES "OpenEye OEToolkits" 1.7.2 "CCCCC(CN(C=O)O)C(=O)C(C(C)C)NC(=O)Nc1ccc(cn1)C" # 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 UHF "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(3S,5R)-5-{[formyl(hydroxy)amino]methyl}-2-methyl-4-oxononan-3-yl]-3-(5-methylpyridin-2-yl)urea" UHF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[(2R,4S)-2-butyl-5-methyl-4-[(5-methylpyridin-2-yl)carbamoylamino]-3-oxidanylidene-hexyl]-N-oxidanyl-methanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UHF "Create component" 2011-10-20 PDBJ #