data_WR2 # _chem_comp.id WR2 _chem_comp.name "(2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C20 H33 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-14 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 455.572 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WR2 _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 2W12 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 WR2 O O O 0 1 N N N 7.449 10.416 24.650 7.449 10.416 24.650 O WR2 1 WR2 C C C 0 1 N N N 7.411 10.125 23.461 7.411 10.125 23.461 C WR2 2 WR2 NAQ NAQ N 0 1 N N N 6.329 9.822 22.741 6.329 9.822 22.741 NAQ WR2 3 WR2 CAA CAA C 0 1 N N N 4.972 9.758 23.343 4.972 9.758 23.343 CAA WR2 4 WR2 CA CA C 0 1 N N S 8.672 10.126 22.615 8.672 10.126 22.615 CA WR2 5 WR2 CB CB C 0 1 N N N 9.527 8.841 22.753 9.527 8.841 22.753 CB WR2 6 WR2 CAF CAF C 0 1 N N N 10.072 8.617 24.154 10.072 8.617 24.154 CAF WR2 7 WR2 CG2 CG2 C 0 1 N N N 10.697 8.835 21.774 10.697 8.835 21.774 CG2 WR2 8 WR2 CG1 CG1 C 0 1 N N N 8.605 7.657 22.347 8.605 7.657 22.347 CG1 WR2 9 WR2 N N N 0 1 N N N 9.528 11.275 22.990 9.528 11.275 22.990 N WR2 10 WR2 CAY CAY C 0 1 N N N 9.574 12.309 22.138 9.574 12.309 22.138 CAY WR2 11 WR2 OAJ OAJ O 0 1 N N N 8.966 12.388 21.099 8.966 12.388 21.099 OAJ WR2 12 WR2 CBC CBC C 0 1 N N R 10.492 13.476 22.525 10.492 13.476 22.525 CBC WR2 13 WR2 CAO CAO C 0 1 N N N 9.688 14.765 22.842 9.688 14.765 22.842 CAO WR2 14 WR2 CBA CBA C 0 1 N N N 8.627 14.547 23.947 8.627 14.547 23.947 CBA WR2 15 WR2 CAB CAB C 0 1 N N N 9.297 14.235 25.300 9.297 14.235 25.300 CAB WR2 16 WR2 CAC CAC C 0 1 N N N 7.756 15.819 24.089 7.756 15.819 24.089 CAC WR2 17 WR2 CBB CBB C 0 1 N N R 11.494 13.698 21.374 11.494 13.698 21.374 CBB WR2 18 WR2 CAX CAX C 0 1 N N N 12.319 14.940 21.720 12.319 14.940 21.720 CAX WR2 19 WR2 OAI OAI O 0 1 N N N 13.122 14.906 22.669 13.122 14.906 22.669 OAI WR2 20 WR2 NAR NAR N 0 1 N N N 12.054 16.029 20.993 12.054 16.029 20.993 NAR WR2 21 WR2 OAK OAK O 0 1 N N N 12.662 17.216 21.310 12.662 17.216 21.310 OAK WR2 22 WR2 CAN CAN C 0 1 N N N 12.398 12.458 21.306 12.398 12.458 21.306 CAN WR2 23 WR2 NAS NAS N 0 1 N N N 13.345 12.482 20.241 13.345 12.482 20.241 NAS WR2 24 WR2 CAV CAV C 0 1 N N N 13.016 12.033 19.101 13.016 12.033 19.101 CAV WR2 25 WR2 OAG OAG O 0 1 N N N 11.917 11.670 18.776 11.917 11.670 18.776 OAG WR2 26 WR2 CAZ CAZ C 0 1 Y N N 14.034 12.014 18.045 14.034 12.014 18.045 CAZ WR2 27 WR2 NAP NAP N 0 1 Y N N 15.210 12.421 18.311 15.210 12.421 18.311 NAP WR2 28 WR2 CAL CAL C 0 1 Y N N 15.983 12.168 17.281 15.983 12.168 17.281 CAL WR2 29 WR2 CAM CAM C 0 1 Y N N 15.372 11.848 16.113 15.372 11.848 16.113 CAM WR2 30 WR2 SAU SAU S 0 1 Y N N 13.708 11.454 16.466 13.708 11.454 16.466 SAU WR2 31 WR2 HAQ HAQ H 0 1 N N N 6.435 9.632 21.765 6.435 9.632 21.765 HAQ WR2 32 WR2 HA HA H 0 1 N N N 8.325 10.189 21.573 8.325 10.189 21.573 HA WR2 33 WR2 HAA1 HAA1 H 0 0 N N N 5.057 9.742 24.440 5.057 9.742 24.440 HAA1 WR2 34 WR2 HAA2 HAA2 H 0 0 N N N 4.392 10.640 23.033 4.392 10.640 23.033 HAA2 WR2 35 WR2 HAA3 HAA3 H 0 0 N N N 4.463 8.845 23.002 4.463 8.845 23.002 HAA3 WR2 36 WR2 H H H 0 1 N N N 10.050 11.279 23.843 10.050 11.279 23.843 H WR2 37 WR2 HAF1 HAF1 H 0 0 N N N 11.170 8.563 24.117 11.170 8.563 24.117 HAF1 WR2 38 WR2 HAF2 HAF2 H 0 0 N N N 9.768 9.451 24.803 9.768 9.451 24.803 HAF2 WR2 39 WR2 HAF3 HAF3 H 0 0 N N N 9.672 7.674 24.556 9.672 7.674 24.556 HAF3 WR2 40 WR2 HG21 HG21 H 0 0 N N N 10.313 8.834 20.743 10.313 8.834 20.743 HG21 WR2 41 WR2 HG22 HG22 H 0 0 N N N 11.314 9.732 21.934 11.314 9.732 21.934 HG22 WR2 42 WR2 HG23 HG23 H 0 0 N N N 11.308 7.935 21.939 11.308 7.935 21.939 HG23 WR2 43 WR2 HG11 HG11 H 0 0 N N N 8.387 7.714 21.270 8.387 7.714 21.270 HG11 WR2 44 WR2 HG12 HG12 H 0 0 N N N 9.111 6.706 22.569 9.111 6.706 22.569 HG12 WR2 45 WR2 HG13 HG13 H 0 0 N N N 7.664 7.714 22.915 7.664 7.714 22.914 HG13 WR2 46 WR2 HBC HBC H 0 1 N N N 11.035 13.227 23.449 11.035 13.227 23.449 HBC WR2 47 WR2 HAO1 HAO1 H 0 0 N N N 10.391 15.539 23.183 10.391 15.539 23.183 HAO1 WR2 48 WR2 HAO2 HAO2 H 0 0 N N N 9.160 15.065 21.925 9.160 15.065 21.925 HAO2 WR2 49 WR2 HBB HBB H 0 1 N N N 10.995 13.844 20.405 10.995 13.844 20.405 HBB WR2 50 WR2 HBA HBA H 0 1 N N N 7.999 13.691 23.660 7.999 13.691 23.660 HBA WR2 51 WR2 HAB1 HAB1 H 0 0 N N N 10.386 14.161 25.162 10.386 14.161 25.162 HAB1 WR2 52 WR2 HAB2 HAB2 H 0 0 N N N 9.072 15.040 26.015 9.072 15.040 26.015 HAB2 WR2 53 WR2 HAB3 HAB3 H 0 0 N N N 8.911 13.281 25.689 8.911 13.281 25.689 HAB3 WR2 54 WR2 HAC1 HAC1 H 0 0 N N N 7.549 16.006 25.153 7.549 16.006 25.153 HAC1 WR2 55 WR2 HAC2 HAC2 H 0 0 N N N 8.292 16.680 23.663 8.292 16.680 23.663 HAC2 WR2 56 WR2 HAC3 HAC3 H 0 0 N N N 6.807 15.675 23.551 6.807 15.675 23.551 HAC3 WR2 57 WR2 HAN1 HAN1 H 0 0 N N N 12.955 12.393 22.252 12.955 12.393 22.252 HAN1 WR2 58 WR2 HAN2 HAN2 H 0 0 N N N 11.741 11.594 21.128 11.741 11.594 21.128 HAN2 WR2 59 WR2 HAR HAR H 0 1 N N N 11.417 15.979 20.224 11.417 15.979 20.224 HAR WR2 60 WR2 HAK HAK H 0 1 N N N 12.803 17.260 22.249 12.803 17.260 22.249 HAK WR2 61 WR2 HAS HAS H 0 1 N N N 14.262 12.850 20.391 14.262 12.850 20.391 HAS WR2 62 WR2 HAL HAL H 0 1 N N N 17.059 12.213 17.360 17.059 12.213 17.360 HAL WR2 63 WR2 HAM HAM H 0 1 N N N 15.834 11.839 15.137 15.833 11.839 15.137 HAM WR2 64 # 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 WR2 O C DOUB N N 1 WR2 C NAQ SING N N 2 WR2 C CA SING N N 3 WR2 NAQ CAA SING N N 4 WR2 CA CB SING N N 5 WR2 CA N SING N N 6 WR2 CB CAF SING N N 7 WR2 CB CG2 SING N N 8 WR2 CB CG1 SING N N 9 WR2 N CAY SING N N 10 WR2 CAY OAJ DOUB N N 11 WR2 CAY CBC SING N N 12 WR2 CBC CAO SING N N 13 WR2 CBC CBB SING N N 14 WR2 CAO CBA SING N N 15 WR2 CBA CAB SING N N 16 WR2 CBA CAC SING N N 17 WR2 CBB CAX SING N N 18 WR2 CBB CAN SING N N 19 WR2 CAX OAI DOUB N N 20 WR2 CAX NAR SING N N 21 WR2 NAR OAK SING N N 22 WR2 CAN NAS SING N N 23 WR2 NAS CAV SING N N 24 WR2 CAV OAG DOUB N N 25 WR2 CAV CAZ SING N N 26 WR2 CAZ NAP DOUB Y N 27 WR2 CAZ SAU SING Y N 28 WR2 NAP CAL SING Y N 29 WR2 CAL CAM DOUB Y N 30 WR2 CAM SAU SING Y N 31 WR2 NAQ HAQ SING N N 32 WR2 CA HA SING N N 33 WR2 CAA HAA1 SING N N 34 WR2 CAA HAA2 SING N N 35 WR2 CAA HAA3 SING N N 36 WR2 N H SING N N 37 WR2 CAF HAF1 SING N N 38 WR2 CAF HAF2 SING N N 39 WR2 CAF HAF3 SING N N 40 WR2 CG2 HG21 SING N N 41 WR2 CG2 HG22 SING N N 42 WR2 CG2 HG23 SING N N 43 WR2 CG1 HG11 SING N N 44 WR2 CG1 HG12 SING N N 45 WR2 CG1 HG13 SING N N 46 WR2 CBC HBC SING N N 47 WR2 CAO HAO1 SING N N 48 WR2 CAO HAO2 SING N N 49 WR2 CBB HBB SING N N 50 WR2 CBA HBA SING N N 51 WR2 CAB HAB1 SING N N 52 WR2 CAB HAB2 SING N N 53 WR2 CAB HAB3 SING N N 54 WR2 CAC HAC1 SING N N 55 WR2 CAC HAC2 SING N N 56 WR2 CAC HAC3 SING N N 57 WR2 CAN HAN1 SING N N 58 WR2 CAN HAN2 SING N N 59 WR2 NAR HAR SING N N 60 WR2 OAK HAK SING N N 61 WR2 NAS HAS SING N N 62 WR2 CAL HAL SING N N 63 WR2 CAM HAM SING N N 64 # 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 WR2 SMILES ACDLabs 10.04 "O=C(NCC(C(=O)NO)C(C(=O)NC(C(=O)NC)C(C)(C)C)CC(C)C)c1nccs1" WR2 SMILES_CANONICAL CACTVS 3.341 "CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)c1sccn1)C(=O)NO)C(C)(C)C" WR2 SMILES CACTVS 3.341 "CNC(=O)[CH](NC(=O)[CH](CC(C)C)[CH](CNC(=O)c1sccn1)C(=O)NO)C(C)(C)C" WR2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@H]([C@H](CNC(=O)c1nccs1)C(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C" WR2 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(CNC(=O)c1nccs1)C(=O)NO)C(=O)NC(C(=O)NC)C(C)(C)C" WR2 InChI InChI 1.03 "InChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1" WR2 InChIKey InChI 1.03 GAHIXYNNFMCKFQ-HZSPNIEDSA-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 WR2 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R)-N~1~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~4~-hydroxy-2-(2-methylpropyl)-3-{[(1,3-thiazol-2-ylcarbonyl)amino]methyl}butanediamide" WR2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-N-[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazol-2-ylcarbonylamino)methyl]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 WR2 "Create component" 2008-10-14 EBI WR2 "Modify aromatic_flag" 2011-06-04 RCSB WR2 "Modify descriptor" 2011-06-04 RCSB #