data_2H7 # _chem_comp.id 2H7 _chem_comp.name "4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 F N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-06 _chem_comp.pdbx_modified_date 2015-10-02 _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 447.462 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2H7 _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 4NXO _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 2H7 C10 C10 C 0 1 Y N N 167.791 2.478 -61.168 5.733 0.800 0.257 C10 2H7 1 2H7 C13 C13 C 0 1 Y N N 168.287 4.538 -62.344 6.688 -0.292 -1.657 C13 2H7 2 2H7 C15 C15 C 0 1 Y N N 169.860 3.671 -60.713 8.116 0.762 -0.035 C15 2H7 3 2H7 C20 C20 C 0 1 Y N N 163.263 4.327 -63.248 -4.691 0.046 -0.214 C20 2H7 4 2H7 C21 C21 C 0 1 Y N N 163.904 5.506 -63.885 -5.379 1.229 -0.537 C21 2H7 5 2H7 C22 C22 C 0 1 Y N N 163.166 6.622 -64.162 -4.997 2.445 0.083 C22 2H7 6 2H7 C24 C24 C 0 1 Y N N 161.165 5.531 -63.231 -3.293 1.282 1.292 C24 2H7 7 2H7 C26 C26 C 0 1 Y N N 165.930 6.608 -64.827 -7.080 2.393 -1.749 C26 2H7 8 2H7 C28 C28 C 0 1 Y N N 163.799 7.797 -64.799 -5.685 3.627 -0.239 C28 2H7 9 2H7 C01 C01 C 0 1 N N R 161.788 1.768 -62.662 -1.841 -1.442 0.003 C01 2H7 10 2H7 N02 N02 N 0 1 Y N N 162.410 1.100 -61.547 -0.830 -0.385 0.095 N02 2H7 11 2H7 C03 C03 C 0 1 Y N N 163.773 1.083 -61.327 0.219 -0.363 0.950 C03 2H7 12 2H7 C04 C04 C 0 1 Y N N 163.979 0.309 -60.139 0.888 0.786 0.695 C04 2H7 13 2H7 N05 N05 N 0 1 Y N N 162.729 -0.082 -59.730 0.225 1.402 -0.290 N05 2H7 14 2H7 N06 N06 N 0 1 Y N N 161.834 0.407 -60.587 -0.785 0.680 -0.627 N06 2H7 15 2H7 C07 C07 C 0 1 N N N 165.345 0.005 -59.463 2.136 1.274 1.386 C07 2H7 16 2H7 N08 N08 N 0 1 N N N 166.261 1.124 -59.641 3.312 0.874 0.610 N08 2H7 17 2H7 C09 C09 C 0 1 N N N 166.847 1.330 -60.921 4.546 1.204 1.039 C09 2H7 18 2H7 O11 O11 O 0 1 N N N 166.546 0.554 -61.840 4.683 1.834 2.070 O11 2H7 19 2H7 C12 C12 C 0 1 Y N N 167.436 3.460 -62.106 5.578 0.082 -0.931 C12 2H7 20 2H7 C14 C14 C 0 1 Y N N 169.491 4.640 -61.649 7.957 0.043 -1.210 C14 2H7 21 2H7 C16 C16 C 0 1 Y N N 169.012 2.593 -60.476 7.013 1.140 0.699 C16 2H7 22 2H7 C18 C18 C 0 1 N N N 161.229 3.124 -62.258 -2.941 -1.187 1.035 C18 2H7 23 2H7 C19 C19 C 0 1 Y N N 161.925 4.353 -62.936 -3.672 0.084 0.687 C19 2H7 24 2H7 C23 C23 C 0 1 Y N N 161.766 6.652 -63.834 -3.939 2.445 1.008 C23 2H7 25 2H7 C25 C25 C 0 1 Y N N 165.328 5.479 -64.218 -6.437 1.229 -1.461 C25 2H7 26 2H7 C27 C27 C 0 1 Y N N 165.155 7.766 -65.115 -6.705 3.589 -1.140 C27 2H7 27 2H7 C29 C29 C 0 1 N N N 160.767 0.887 -63.406 -1.187 -2.797 0.279 C29 2H7 28 2H7 C30 C30 C 0 1 N N N 159.588 0.233 -62.626 -2.185 -3.897 0.025 C30 2H7 29 2H7 N31 N31 N 0 1 N N N 159.566 -1.168 -62.296 -1.867 -5.175 0.312 N31 2H7 30 2H7 O32 O32 O 0 1 N N N 158.462 -1.587 -61.611 -2.805 -6.209 0.073 O32 2H7 31 2H7 O33 O33 O 0 1 N N N 158.608 0.874 -62.271 -3.275 -3.632 -0.437 O33 2H7 32 2H7 F17 F17 F 0 1 N N N 170.296 5.686 -61.900 9.042 -0.326 -1.926 F17 2H7 33 2H7 H1 H1 H 0 1 N N N 168.014 5.293 -63.066 6.569 -0.848 -2.575 H1 2H7 34 2H7 H2 H2 H 0 1 N N N 170.794 3.757 -60.178 9.107 1.025 0.306 H2 2H7 35 2H7 H3 H3 H 0 1 N N N 163.850 3.447 -63.030 -4.973 -0.889 -0.674 H3 2H7 36 2H7 H4 H4 H 0 1 N N N 160.113 5.559 -62.987 -2.481 1.284 2.004 H4 2H7 37 2H7 H5 H5 H 0 1 N N N 166.981 6.589 -65.074 -7.893 2.390 -2.460 H5 2H7 38 2H7 H6 H6 H 0 1 N N N 163.212 8.676 -65.018 -5.406 4.562 0.225 H6 2H7 39 2H7 H7 H7 H 0 1 N N N 162.585 1.977 -63.391 -2.274 -1.444 -0.997 H7 2H7 40 2H7 H8 H8 H 0 1 N N N 164.532 1.558 -61.930 0.470 -1.110 1.687 H8 2H7 41 2H7 H9 H9 H 0 1 N N N 165.187 -0.166 -58.388 2.105 2.361 1.465 H9 2H7 42 2H7 H10 H10 H 0 1 N N N 165.782 -0.896 -59.918 2.193 0.839 2.384 H10 2H7 43 2H7 H11 H11 H 0 1 N N N 166.474 1.735 -58.879 3.203 0.371 -0.212 H11 2H7 44 2H7 H12 H12 H 0 1 N N N 166.503 3.380 -62.644 4.590 -0.181 -1.279 H12 2H7 45 2H7 H13 H13 H 0 1 N N N 169.293 1.839 -59.756 7.138 1.700 1.614 H13 2H7 46 2H7 H14 H14 H 0 1 N N N 161.338 3.228 -61.168 -3.642 -2.021 1.033 H14 2H7 47 2H7 H15 H15 H 0 1 N N N 160.162 3.146 -62.523 -2.495 -1.090 2.025 H15 2H7 48 2H7 H16 H16 H 0 1 N N N 161.178 7.532 -64.050 -3.638 3.365 1.488 H16 2H7 49 2H7 H17 H17 H 0 1 N N N 165.919 4.601 -64.000 -6.738 0.309 -1.941 H17 2H7 50 2H7 H18 H18 H 0 1 N N N 165.619 8.623 -65.580 -7.232 4.499 -1.386 H18 2H7 51 2H7 H19 H19 H 0 1 N N N 160.319 1.514 -64.191 -0.328 -2.927 -0.380 H19 2H7 52 2H7 H20 H20 H 0 1 N N N 161.334 0.067 -63.870 -0.858 -2.837 1.317 H20 2H7 53 2H7 H21 H21 H 0 1 N N N 160.307 -1.790 -62.550 -0.996 -5.387 0.681 H21 2H7 54 2H7 H22 H22 H 0 1 N N N 157.876 -0.852 -61.474 -2.487 -7.091 0.310 H22 2H7 55 # 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 2H7 C27 C26 DOUB Y N 1 2H7 C27 C28 SING Y N 2 2H7 C26 C25 SING Y N 3 2H7 C28 C22 DOUB Y N 4 2H7 C25 C21 DOUB Y N 5 2H7 C22 C21 SING Y N 6 2H7 C22 C23 SING Y N 7 2H7 C21 C20 SING Y N 8 2H7 C23 C24 DOUB Y N 9 2H7 C29 C01 SING N N 10 2H7 C29 C30 SING N N 11 2H7 C20 C19 DOUB Y N 12 2H7 C24 C19 SING Y N 13 2H7 C19 C18 SING N N 14 2H7 C01 C18 SING N N 15 2H7 C01 N02 SING N N 16 2H7 C30 N31 SING N N 17 2H7 C30 O33 DOUB N N 18 2H7 C13 C12 DOUB Y N 19 2H7 C13 C14 SING Y N 20 2H7 N31 O32 SING N N 21 2H7 C12 C10 SING Y N 22 2H7 F17 C14 SING N N 23 2H7 O11 C09 DOUB N N 24 2H7 C14 C15 DOUB Y N 25 2H7 N02 C03 SING Y N 26 2H7 N02 N06 SING Y N 27 2H7 C03 C04 DOUB Y N 28 2H7 C10 C09 SING N N 29 2H7 C10 C16 DOUB Y N 30 2H7 C09 N08 SING N N 31 2H7 C15 C16 SING Y N 32 2H7 N06 N05 DOUB Y N 33 2H7 C04 N05 SING Y N 34 2H7 C04 C07 SING N N 35 2H7 N08 C07 SING N N 36 2H7 C13 H1 SING N N 37 2H7 C15 H2 SING N N 38 2H7 C20 H3 SING N N 39 2H7 C24 H4 SING N N 40 2H7 C26 H5 SING N N 41 2H7 C28 H6 SING N N 42 2H7 C01 H7 SING N N 43 2H7 C03 H8 SING N N 44 2H7 C07 H9 SING N N 45 2H7 C07 H10 SING N N 46 2H7 N08 H11 SING N N 47 2H7 C12 H12 SING N N 48 2H7 C16 H13 SING N N 49 2H7 C18 H14 SING N N 50 2H7 C18 H15 SING N N 51 2H7 C23 H16 SING N N 52 2H7 C25 H17 SING N N 53 2H7 C27 H18 SING N N 54 2H7 C29 H19 SING N N 55 2H7 C29 H20 SING N N 56 2H7 N31 H21 SING N N 57 2H7 O32 H22 SING N N 58 # 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 2H7 SMILES ACDLabs 12.01 "O=C(NO)CC(n1nnc(c1)CNC(=O)c2ccc(F)cc2)Cc4cc3ccccc3cc4" 2H7 InChI InChI 1.03 "InChI=1S/C24H22FN5O3/c25-20-9-7-18(8-10-20)24(32)26-14-21-15-30(29-27-21)22(13-23(31)28-33)12-16-5-6-17-3-1-2-4-19(17)11-16/h1-11,15,22,33H,12-14H2,(H,26,32)(H,28,31)/t22-/m1/s1" 2H7 InChIKey InChI 1.03 RASCFMYPAZDCKQ-JOCHJYFZSA-N 2H7 SMILES_CANONICAL CACTVS 3.385 "ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n3cc(CNC(=O)c4ccc(F)cc4)nn3" 2H7 SMILES CACTVS 3.385 "ONC(=O)C[CH](Cc1ccc2ccccc2c1)n3cc(CNC(=O)c4ccc(F)cc4)nn3" 2H7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3cc(nn3)CNC(=O)c4ccc(cc4)F" 2H7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2cc(ccc2c1)CC(CC(=O)NO)n3cc(nn3)CNC(=O)c4ccc(cc4)F" # 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 2H7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide" 2H7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-fluoranyl-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 2H7 "Create component" 2014-01-06 RCSB 2H7 "Initial release" 2015-10-07 RCSB #