data_NHX # _chem_comp.id NHX _chem_comp.name "N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-naphthalen-2-yl-L-alanyl-L-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 456.535 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NHX _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 3KDS _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 NHX C C C 0 1 N N N 24.200 87.277 49.631 -5.946 2.009 -0.461 C NHX 1 NHX N N N 0 1 N N N 23.185 85.050 49.604 -3.629 1.310 -0.274 N NHX 2 NHX O O O 0 1 N N N 24.130 87.807 48.521 -6.164 0.858 -0.776 O NHX 3 NHX CA CA C 0 1 N N S 24.442 85.764 49.770 -4.541 2.448 -0.137 CA NHX 4 NHX CB CB C 0 1 N N N 25.398 85.316 48.680 -4.119 3.559 -1.101 CB NHX 5 NHX CAA CAA C 0 1 N N N 21.815 81.641 55.285 3.638 4.117 2.128 CAA NHX 6 NHX CAB CAB C 0 1 N N N 23.015 81.045 53.161 3.991 1.646 2.238 CAB NHX 7 NHX NAD NAD N 0 1 N N N 24.085 87.941 50.783 -6.959 2.896 -0.407 NAD NHX 8 NHX OAF OAF O 0 1 N N N 17.940 80.696 54.741 4.669 0.834 -0.219 OAF NHX 9 NHX OAG OAG O 0 1 N N N 20.935 81.246 50.790 0.193 1.211 -1.490 OAG NHX 10 NHX OAH OAH O 0 1 N N N 23.009 84.571 51.830 -2.182 2.211 1.145 OAH NHX 11 NHX OAI OAI O 0 1 N N N 17.444 78.194 54.682 6.535 1.624 -1.955 OAI NHX 12 NHX CAJ CAJ C 0 1 Y N N 19.185 89.904 53.110 0.925 -6.508 -0.508 CAJ NHX 13 NHX CAK CAK C 0 1 Y N N 20.256 89.220 53.664 -0.257 -6.359 -1.230 CAK NHX 14 NHX CAL CAL C 0 1 Y N N 18.790 86.601 49.649 0.084 -2.361 1.723 CAL NHX 15 NHX CAM CAM C 0 1 Y N N 18.561 89.416 51.975 1.315 -5.571 0.400 CAM NHX 16 NHX CAN CAN C 0 1 Y N N 20.701 88.041 53.083 -1.057 -5.273 -1.049 CAN NHX 17 NHX CAO CAO C 0 1 Y N N 18.369 87.774 50.255 0.884 -3.447 1.542 CAO NHX 18 NHX CAP CAP C 0 1 Y N N 20.507 86.376 51.356 -1.488 -3.149 0.094 CAP NHX 19 NHX CAQ CAQ C 0 1 N N N 18.576 80.810 52.495 2.801 1.712 -1.362 CAQ NHX 20 NHX CAR CAR C 0 1 N N N 20.310 84.637 49.521 -1.960 -0.997 1.229 CAR NHX 21 NHX CAS CAS C 0 1 N N N 20.668 80.185 53.620 2.115 2.581 0.878 CAS NHX 22 NHX NAT NAT N 0 1 N N N 17.879 78.791 53.555 5.151 1.878 -2.116 NAT NHX 23 NHX NAV NAV N 0 1 N N N 20.608 83.310 51.604 -0.168 0.542 0.595 NAV NHX 24 NHX CAX CAX C 0 1 N N N 18.101 80.097 53.693 4.274 1.442 -1.190 CAX NHX 25 NHX CAY CAY C 0 1 N N N 20.554 81.973 51.694 0.630 1.037 -0.372 CAY NHX 26 NHX CAZ CAZ C 0 1 N N N 22.577 84.506 50.680 -2.470 1.288 0.413 CAZ NHX 27 NHX CBA CBA C 0 1 Y N N 19.852 85.909 50.216 -1.099 -2.213 1.002 CBA NHX 28 NHX CBB CBB C 0 1 Y N N 19.008 88.242 51.395 0.515 -4.436 0.614 CBB NHX 29 NHX CBC CBC C 0 1 Y N N 20.075 87.551 51.947 -0.688 -4.285 -0.121 CBC NHX 30 NHX CBD CBD C 0 1 N N N 22.019 80.576 54.216 3.556 2.807 1.342 CBD NHX 31 NHX CBF CBF C 0 1 N N R 19.904 81.351 52.934 2.066 1.375 -0.063 CBF NHX 32 NHX CBG CBG C 0 1 N N S 21.250 83.779 50.372 -1.532 0.117 0.271 CBG NHX 33 NHX HN HN H 0 1 N N N 22.773 84.963 48.697 -3.860 0.572 -0.860 HN NHX 34 NHX HA HA H 0 1 N N N 24.863 85.551 50.764 -4.504 2.822 0.886 HA NHX 35 NHX HB HB H 0 1 N N N 25.578 84.235 48.771 -4.797 4.406 -0.999 HB NHX 36 NHX HBA HBA H 0 1 N N N 24.959 85.533 47.695 -3.103 3.877 -0.867 HBA NHX 37 NHX HBB HBB H 0 1 N N N 26.351 85.856 48.784 -4.155 3.185 -2.124 HBB NHX 38 NHX HAA HAA H 0 1 N N N 21.094 81.278 56.032 4.664 4.279 2.458 HAA NHX 39 NHX HAAA HAAA H 0 0 N N N 22.775 81.855 55.777 3.328 4.944 1.489 HAAA NHX 40 NHX HAAB HAAB H 0 0 N N N 21.429 82.559 54.819 2.981 4.062 2.996 HAAB NHX 41 NHX HAB HAB H 0 1 N N N 23.144 80.259 52.402 5.055 1.736 2.457 HAB NHX 42 NHX HABA HABA H 0 0 N N N 22.637 81.959 52.681 3.425 1.674 3.169 HABA NHX 43 NHX HABB HABB H 0 0 N N N 23.983 81.255 53.639 3.803 0.702 1.727 HABB NHX 44 NHX HNAD HNAD H 0 0 N N N 23.932 88.929 50.777 -7.862 2.615 -0.619 HNAD NHX 45 NHX HNAA HNAA H 0 0 N N N 24.152 87.450 51.652 -6.784 3.817 -0.155 HNAA NHX 46 NHX HOAI HOAI H 0 0 N N N 17.383 78.837 55.378 7.085 1.975 -2.669 HOAI NHX 47 NHX HAJ HAJ H 0 1 N N N 18.837 90.820 53.565 1.540 -7.381 -0.667 HAJ NHX 48 NHX HAK HAK H 0 1 N N N 20.744 89.605 54.547 -0.543 -7.117 -1.944 HAK NHX 49 NHX HAL HAL H 0 1 N N N 18.304 86.234 48.757 0.370 -1.603 2.437 HAL NHX 50 NHX HAM HAM H 0 1 N N N 17.727 89.950 51.543 2.234 -5.699 0.952 HAM NHX 51 NHX HAN HAN H 0 1 N N N 21.534 87.506 53.515 -1.970 -5.171 -1.616 HAN NHX 52 NHX HAO HAO H 0 1 N N N 17.540 88.327 49.838 1.798 -3.549 2.109 HAO NHX 53 NHX HAP HAP H 0 1 N N N 21.340 85.828 51.772 -2.408 -3.021 -0.458 HAP NHX 54 NHX HAQ HAQ H 0 1 N N N 18.676 80.135 51.632 2.650 2.765 -1.602 HAQ NHX 55 NHX HAQA HAQA H 0 0 N N N 17.886 81.614 52.199 2.410 1.095 -2.171 HAQA NHX 56 NHX HAR HAR H 0 1 N N N 19.419 84.037 49.284 -3.004 -1.252 1.047 HAR NHX 57 NHX HARA HARA H 0 0 N N N 20.844 84.922 48.603 -1.843 -0.657 2.258 HARA NHX 58 NHX HAS HAS H 0 1 N N N 20.847 79.408 52.862 1.480 2.392 1.744 HAS NHX 59 NHX HASA HASA H 0 0 N N N 20.037 79.804 54.437 1.759 3.467 0.353 HASA NHX 60 NHX HNAT HNAT H 0 0 N N N 18.022 78.300 52.696 4.834 2.365 -2.893 HNAT NHX 61 NHX HNAV HNAV H 0 0 N N N 20.247 83.924 52.306 0.161 0.467 1.504 HNAV NHX 62 NHX HBD HBD H 0 1 N N N 22.457 79.676 54.672 4.212 2.862 0.474 HBD NHX 63 NHX HBF HBF H 0 1 N N N 19.869 82.153 53.686 2.546 0.521 0.415 HBF NHX 64 NHX HBG HBG H 0 1 N N N 21.490 82.891 49.768 -1.564 -0.253 -0.753 HBG NHX 65 # 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 NHX C O DOUB N N 1 NHX C CA SING N N 2 NHX C NAD SING N N 3 NHX N CA SING N N 4 NHX N CAZ SING N N 5 NHX CA CB SING N N 6 NHX CAA CBD SING N N 7 NHX CAB CBD SING N N 8 NHX OAF CAX DOUB N N 9 NHX OAG CAY DOUB N N 10 NHX OAH CAZ DOUB N N 11 NHX OAI NAT SING N N 12 NHX CAJ CAK DOUB Y N 13 NHX CAJ CAM SING Y N 14 NHX CAK CAN SING Y N 15 NHX CAL CAO DOUB Y N 16 NHX CAL CBA SING Y N 17 NHX CAM CBB DOUB Y N 18 NHX CAN CBC DOUB Y N 19 NHX CAO CBB SING Y N 20 NHX CAP CBA DOUB Y N 21 NHX CAP CBC SING Y N 22 NHX CAQ CAX SING N N 23 NHX CAQ CBF SING N N 24 NHX CAR CBA SING N N 25 NHX CAR CBG SING N N 26 NHX CAS CBD SING N N 27 NHX CAS CBF SING N N 28 NHX NAT CAX SING N N 29 NHX NAV CAY SING N N 30 NHX NAV CBG SING N N 31 NHX CAY CBF SING N N 32 NHX CAZ CBG SING N N 33 NHX CBB CBC SING Y N 34 NHX N HN SING N N 35 NHX CA HA SING N N 36 NHX CB HB SING N N 37 NHX CB HBA SING N N 38 NHX CB HBB SING N N 39 NHX CAA HAA SING N N 40 NHX CAA HAAA SING N N 41 NHX CAA HAAB SING N N 42 NHX CAB HAB SING N N 43 NHX CAB HABA SING N N 44 NHX CAB HABB SING N N 45 NHX NAD HNAD SING N N 46 NHX NAD HNAA SING N N 47 NHX OAI HOAI SING N N 48 NHX CAJ HAJ SING N N 49 NHX CAK HAK SING N N 50 NHX CAL HAL SING N N 51 NHX CAM HAM SING N N 52 NHX CAN HAN SING N N 53 NHX CAO HAO SING N N 54 NHX CAP HAP SING N N 55 NHX CAQ HAQ SING N N 56 NHX CAQ HAQA SING N N 57 NHX CAR HAR SING N N 58 NHX CAR HARA SING N N 59 NHX CAS HAS SING N N 60 NHX CAS HASA SING N N 61 NHX NAT HNAT SING N N 62 NHX NAV HNAV SING N N 63 NHX CBD HBD SING N N 64 NHX CBF HBF SING N N 65 NHX CBG HBG SING N N 66 # 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 NHX SMILES_CANONICAL CACTVS 3.352 "CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(N)=O" NHX SMILES CACTVS 3.352 "CC(C)C[CH](CC(=O)NO)C(=O)N[CH](Cc1ccc2ccccc2c1)C(=O)N[CH](C)C(N)=O" NHX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)CC(=O)NO" NHX SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC(CC(=O)NO)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(C)C(=O)N" NHX InChI InChI 1.03 "InChI=1S/C24H32N4O5/c1-14(2)10-19(13-21(29)28-33)23(31)27-20(24(32)26-15(3)22(25)30)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-9,11,14-15,19-20,33H,10,12-13H2,1-3H3,(H2,25,30)(H,26,32)(H,27,31)(H,28,29)/t15-,19+,20-/m0/s1" NHX InChIKey InChI 1.03 CRCPLBFLOSEABN-BEVDRBHNSA-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 NHX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-N-[(2S)-1-[[(2S)-1-azanyl-1-oxo-propan-2-yl]amino]-3-naphthalen-2-yl-1-oxo-propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NHX "Create component" 2009-11-09 PDBJ NHX "Modify aromatic_flag" 2011-06-04 RCSB NHX "Modify descriptor" 2011-06-04 RCSB #