data_1EF # _chem_comp.id 1EF _chem_comp.name "N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-02 _chem_comp.pdbx_modified_date 2013-12-13 _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 443.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1EF _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 4IFH _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 1EF CAU CAU C 0 1 Y N N 99.995 -4.302 41.240 3.513 -1.084 0.764 CAU 1EF 1 1EF CAV CAV C 0 1 Y N N 99.636 -5.328 40.327 4.203 -2.206 0.274 CAV 1EF 2 1EF CAZ CAZ C 0 1 Y N N 99.272 -6.633 40.817 3.918 -3.500 0.742 CAZ 1EF 3 1EF CBA CBA C 0 1 Y N N 98.911 -7.659 39.894 4.607 -4.563 0.243 CBA 1EF 4 1EF CBB CBB C 0 1 Y N N 98.913 -7.392 38.499 5.593 -4.389 -0.725 CBB 1EF 5 1EF CBC CBC C 0 1 Y N N 99.271 -6.112 38.021 5.897 -3.151 -1.202 CBC 1EF 6 1EF CAW CAW C 0 1 Y N N 99.637 -5.067 38.952 5.207 -2.029 -0.712 CAW 1EF 7 1EF CAX CAX C 0 1 Y N N 100.002 -3.762 38.459 5.491 -0.735 -1.179 CAX 1EF 8 1EF CAY CAY C 0 1 Y N N 100.353 -2.763 39.345 4.802 0.328 -0.682 CAY 1EF 9 1EF CAT CAT C 0 1 Y N N 100.351 -3.027 40.755 3.812 0.154 0.282 CAT 1EF 10 1EF CAR CAR C 0 1 N N N 100.745 -1.906 41.763 3.069 1.354 0.810 CAR 1EF 11 1EF CAQ CAQ C 0 1 N N R 100.097 -0.544 41.404 1.907 1.687 -0.126 CAQ 1EF 12 1EF CAS CAS C 0 1 N N N 101.123 0.443 40.941 1.234 2.981 0.336 CAS 1EF 13 1EF CBD CBD C 0 1 N N N 102.450 0.588 41.749 2.181 4.137 0.143 CBD 1EF 14 1EF NBF NBF N 0 1 N N N 102.657 1.736 42.553 1.775 5.394 0.410 NBF 1EF 15 1EF OBG OBG O 0 1 N N N 103.802 1.854 43.226 2.665 6.479 0.229 OBG 1EF 16 1EF OBE OBE O 0 1 N N N 103.346 -0.265 41.680 3.310 3.936 -0.253 OBE 1EF 17 1EF NAB NAB N 0 1 Y N N 99.372 -0.109 42.522 0.932 0.594 -0.102 NAB 1EF 18 1EF CAC CAC C 0 1 Y N N 98.233 -0.737 42.988 -0.067 0.442 0.799 CAC 1EF 19 1EF NAA NAA N 0 1 Y N N 99.648 0.914 43.287 0.874 -0.384 -0.937 NAA 1EF 20 1EF NAE NAE N 0 1 Y N N 98.731 1.018 44.266 -0.099 -1.169 -0.634 NAE 1EF 21 1EF CAD CAD C 0 1 Y N N 97.813 0.020 44.144 -0.719 -0.692 0.451 CAD 1EF 22 1EF CAF CAF C 0 1 N N N 96.624 -0.225 45.021 -1.912 -1.295 1.146 CAF 1EF 23 1EF NAG NAG N 0 1 N N N 95.748 -1.246 44.522 -3.141 -0.849 0.484 NAG 1EF 24 1EF CAH CAH C 0 1 N N N 95.132 -1.134 43.230 -4.340 -1.266 0.938 CAH 1EF 25 1EF OAJ OAJ O 0 1 N N N 95.354 -0.165 42.526 -4.402 -2.011 1.896 OAJ 1EF 26 1EF CAI CAI C 0 1 Y N N 94.167 -2.260 42.707 -5.579 -0.815 0.270 CAI 1EF 27 1EF CAK CAK C 0 1 Y N N 94.250 -2.735 41.374 -5.511 0.036 -0.834 CAK 1EF 28 1EF CAL CAL C 0 1 Y N N 93.372 -3.744 40.933 -6.672 0.452 -1.453 CAL 1EF 29 1EF CAM CAM C 0 1 Y N N 92.418 -4.270 41.799 -7.902 0.028 -0.981 CAM 1EF 30 1EF CAP CAP C 0 1 N N N 91.448 -5.378 41.316 -9.165 0.486 -1.662 CAP 1EF 31 1EF CAN CAN C 0 1 Y N N 92.332 -3.797 43.118 -7.976 -0.817 0.112 CAN 1EF 32 1EF CAO CAO C 0 1 Y N N 93.216 -2.789 43.563 -6.823 -1.245 0.737 CAO 1EF 33 1EF H1 H1 H 0 1 N N N 99.995 -4.497 42.302 2.746 -1.204 1.515 H1 1EF 34 1EF H2 H2 H 0 1 N N N 99.272 -6.834 41.878 3.157 -3.651 1.493 H2 1EF 35 1EF H3 H3 H 0 1 N N N 98.636 -8.639 40.256 4.385 -5.557 0.604 H3 1EF 36 1EF H4 H4 H 0 1 N N N 98.640 -8.170 37.802 6.126 -5.249 -1.104 H4 1EF 37 1EF H5 H5 H 0 1 N N N 99.271 -5.913 36.959 6.664 -3.030 -1.952 H5 1EF 38 1EF H6 H6 H 0 1 N N N 100.001 -3.566 37.397 6.254 -0.585 -1.930 H6 1EF 39 1EF H7 H7 H 0 1 N N N 100.628 -1.785 38.978 5.023 1.322 -1.043 H7 1EF 40 1EF H8 H8 H 0 1 N N N 100.414 -2.202 42.769 2.683 1.134 1.805 H8 1EF 41 1EF H9 H9 H 0 1 N N N 101.839 -1.791 41.756 3.748 2.206 0.864 H9 1EF 42 1EF H10 H10 H 0 1 N N N 99.401 -0.724 40.571 2.283 1.816 -1.141 H10 1EF 43 1EF H11 H11 H 0 1 N N N 101.400 0.163 39.914 0.330 3.150 -0.250 H11 1EF 44 1EF H12 H12 H 0 1 N N N 100.640 1.431 40.934 0.972 2.898 1.391 H12 1EF 45 1EF H13 H13 H 0 1 N N N 101.956 2.446 42.615 0.872 5.554 0.727 H13 1EF 46 1EF H14 H14 H 0 1 N N N 104.353 1.100 43.050 2.284 7.341 0.446 H14 1EF 47 1EF H15 H15 H 0 1 N N N 97.756 -1.613 42.574 -0.297 1.094 1.628 H15 1EF 48 1EF H16 H16 H 0 1 N N N 96.981 -0.528 46.016 -1.848 -2.382 1.099 H16 1EF 49 1EF H17 H17 H 0 1 N N N 96.054 0.712 45.106 -1.925 -0.977 2.188 H17 1EF 50 1EF H18 H18 H 0 1 N N N 95.563 -2.051 45.085 -3.091 -0.254 -0.280 H18 1EF 51 1EF H19 H19 H 0 1 N N N 94.985 -2.324 40.698 -4.552 0.369 -1.203 H19 1EF 52 1EF H20 H20 H 0 1 N N N 93.439 -4.111 39.919 -6.621 1.111 -2.307 H20 1EF 53 1EF H21 H21 H 0 1 N N N 91.894 -6.365 41.506 -9.429 -0.217 -2.452 H21 1EF 54 1EF H22 H22 H 0 1 N N N 90.496 -5.295 41.861 -9.974 0.534 -0.933 H22 1EF 55 1EF H23 H23 H 0 1 N N N 91.264 -5.260 40.238 -9.007 1.475 -2.094 H23 1EF 56 1EF H24 H24 H 0 1 N N N 91.591 -4.203 43.791 -8.939 -1.145 0.475 H24 1EF 57 1EF H25 H25 H 0 1 N N N 93.150 -2.428 44.579 -6.882 -1.907 1.588 H25 1EF 58 # 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 1EF CBC CBB DOUB Y N 1 1EF CBC CAW SING Y N 2 1EF CAX CAW DOUB Y N 3 1EF CAX CAY SING Y N 4 1EF CBB CBA SING Y N 5 1EF CAW CAV SING Y N 6 1EF CAY CAT DOUB Y N 7 1EF CBA CAZ DOUB Y N 8 1EF CAV CAZ SING Y N 9 1EF CAV CAU DOUB Y N 10 1EF CAT CAU SING Y N 11 1EF CAT CAR SING N N 12 1EF CAL CAK DOUB Y N 13 1EF CAL CAM SING Y N 14 1EF CAS CAQ SING N N 15 1EF CAS CBD SING N N 16 1EF CAP CAM SING N N 17 1EF CAK CAI SING Y N 18 1EF CAQ CAR SING N N 19 1EF CAQ NAB SING N N 20 1EF OBE CBD DOUB N N 21 1EF CBD NBF SING N N 22 1EF CAM CAN DOUB Y N 23 1EF NAB CAC SING Y N 24 1EF NAB NAA SING Y N 25 1EF OAJ CAH DOUB N N 26 1EF NBF OBG SING N N 27 1EF CAI CAH SING N N 28 1EF CAI CAO DOUB Y N 29 1EF CAC CAD DOUB Y N 30 1EF CAN CAO SING Y N 31 1EF CAH NAG SING N N 32 1EF NAA NAE DOUB Y N 33 1EF CAD NAE SING Y N 34 1EF CAD CAF SING N N 35 1EF NAG CAF SING N N 36 1EF CAU H1 SING N N 37 1EF CAZ H2 SING N N 38 1EF CBA H3 SING N N 39 1EF CBB H4 SING N N 40 1EF CBC H5 SING N N 41 1EF CAX H6 SING N N 42 1EF CAY H7 SING N N 43 1EF CAR H8 SING N N 44 1EF CAR H9 SING N N 45 1EF CAQ H10 SING N N 46 1EF CAS H11 SING N N 47 1EF CAS H12 SING N N 48 1EF NBF H13 SING N N 49 1EF OBG H14 SING N N 50 1EF CAC H15 SING N N 51 1EF CAF H16 SING N N 52 1EF CAF H17 SING N N 53 1EF NAG H18 SING N N 54 1EF CAK H19 SING N N 55 1EF CAL H20 SING N N 56 1EF CAP H21 SING N N 57 1EF CAP H22 SING N N 58 1EF CAP H23 SING N N 59 1EF CAN H24 SING N N 60 1EF CAO H25 SING N N 61 # 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 1EF SMILES ACDLabs 12.01 "O=C(NO)CC(n1nnc(c1)CNC(=O)c2ccc(cc2)C)Cc4cc3ccccc3cc4" 1EF InChI InChI 1.03 "InChI=1S/C25H25N5O3/c1-17-6-9-20(10-7-17)25(32)26-15-22-16-30(29-27-22)23(14-24(31)28-33)13-18-8-11-19-4-2-3-5-21(19)12-18/h2-12,16,23,33H,13-15H2,1H3,(H,26,32)(H,28,31)/t23-/m1/s1" 1EF InChIKey InChI 1.03 QIIHKUBWBJHTFJ-HSZRJFAPSA-N 1EF SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@@H](CC(=O)NO)Cc3ccc4ccccc4c3" 1EF SMILES CACTVS 3.385 "Cc1ccc(cc1)C(=O)NCc2cn(nn2)[CH](CC(=O)NO)Cc3ccc4ccccc4c3" 1EF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@H](Cc3ccc4ccccc4c3)CC(=O)NO" 1EF SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)C(=O)NCc2cn(nn2)C(Cc3ccc4ccccc4c3)CC(=O)NO" # 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 1EF "SYSTEMATIC NAME" ACDLabs 12.01 "N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide" 1EF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-methyl-N-[[1-[(2R)-1-naphthalen-2-yl-4-(oxidanylamino)-4-oxidanylidene-butan-2-yl]-1,2,3-triazol-4-yl]methyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1EF "Create component" 2013-01-02 RCSB 1EF "Modify value order" 2013-11-25 RCSB 1EF "Modify value order" 2013-11-27 RCSB 1EF "Initial release" 2013-12-18 RCSB #