data_H7J # _chem_comp.id H7J _chem_comp.name "N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H28 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-12 _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 368.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H7J _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2H7J _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 H7J O25 O25 O 0 1 N N N 24.531 36.329 11.847 -3.688 -1.139 1.228 O25 H7J 1 H7J C18 C18 C 0 1 N N N 24.284 35.996 13.006 -3.205 -0.238 0.572 C18 H7J 2 H7J C19 C19 C 0 1 Y N N 24.914 36.747 14.110 -4.008 0.964 0.262 C19 H7J 3 H7J C24 C24 C 0 1 Y N N 25.446 37.882 13.880 -5.322 1.067 0.723 C24 H7J 4 H7J C23 C23 C 0 1 Y N N 26.016 38.567 14.880 -6.066 2.192 0.431 C23 H7J 5 H7J C22 C22 C 0 1 Y N N 26.024 38.079 16.049 -5.513 3.216 -0.317 C22 H7J 6 H7J C21 C21 C 0 1 Y N N 25.456 36.960 16.256 -4.211 3.121 -0.776 C21 H7J 7 H7J C20 C20 C 0 1 Y N N 24.940 36.289 15.302 -3.454 2.004 -0.486 C20 H7J 8 H7J N17 N17 N 0 1 N N N 23.191 35.272 13.303 -1.937 -0.334 0.126 N17 H7J 9 H7J C14 C14 C 0 1 N N S 22.167 34.844 12.347 -1.141 -1.525 0.432 C14 H7J 10 H7J C16 C16 C 0 1 N N N 22.769 34.018 11.205 -1.012 -1.675 1.949 C16 H7J 11 H7J C15 C15 C 0 1 N N N 21.091 34.024 13.093 -1.831 -2.762 -0.146 C15 H7J 12 H7J C27 C27 C 0 1 N N N 21.681 32.801 13.814 -1.849 -2.669 -1.673 C27 H7J 13 H7J C26 C26 C 0 1 N N N 19.895 33.607 12.231 -1.067 -4.018 0.279 C26 H7J 14 H7J C12 C12 C 0 1 Y N N 21.536 36.120 11.860 0.230 -1.383 -0.177 C12 H7J 15 H7J N11 N11 N 0 1 Y N N 21.078 36.944 12.805 0.790 -2.192 -1.084 N11 H7J 16 H7J N10 N10 N 0 1 Y N N 20.545 38.020 12.079 1.964 -1.749 -1.368 N10 H7J 17 H7J C13 C13 C 0 1 Y N N 21.396 36.482 10.432 1.137 -0.413 0.085 C13 H7J 18 H7J N N N 0 1 Y N N 20.746 37.750 10.722 2.215 -0.687 -0.686 N H7J 19 H7J C4 C4 C 0 1 N N R 20.302 38.633 9.789 3.452 0.095 -0.739 C4 H7J 20 H7J C2 C2 C 0 1 N N N 19.055 38.498 9.321 3.130 1.558 -0.569 C2 H7J 21 H7J C C C 0 1 N N N 18.727 37.257 8.574 2.727 2.384 -1.763 C H7J 22 H7J O O O 0 1 N N N 18.218 39.398 9.402 3.195 2.067 0.524 O H7J 23 H7J C5 C5 C 0 1 N N N 21.139 39.813 9.386 4.389 -0.354 0.385 C5 H7J 24 H7J C7 C7 C 0 1 N N N 22.632 39.602 9.445 5.708 0.362 0.256 C7 H7J 25 H7J C8 C8 C 0 1 N N N 23.395 40.640 9.111 6.183 1.047 1.267 C8 H7J 26 H7J C9 C9 C 0 1 N N N 24.899 40.516 9.141 7.503 1.763 1.138 C9 H7J 27 H7J H24 H24 H 0 1 N N N 25.437 38.291 12.880 -5.755 0.268 1.306 H24 H7J 28 H7J H23 H23 H 0 1 N N N 26.466 39.530 14.691 -7.082 2.273 0.787 H23 H7J 29 H7J H22 H22 H 0 1 N N N 26.507 38.606 16.859 -6.100 4.094 -0.543 H22 H7J 30 H7J H21 H21 H 0 1 N N N 25.410 36.569 17.262 -3.785 3.924 -1.359 H21 H7J 31 H7J H20 H20 H 0 1 N N N 24.518 35.316 15.506 -2.438 1.931 -0.845 H20 H7J 32 H7J HN17 HN17 H 0 0 N N N 23.066 35.003 14.258 -1.551 0.386 -0.398 HN17 H7J 33 H7J H161 1H16 H 0 0 N N N 22.087 33.194 10.950 -0.520 -0.794 2.361 H161 H7J 34 H7J H162 2H16 H 0 0 N N N 23.739 33.607 11.522 -2.003 -1.778 2.390 H162 H7J 35 H7J H163 3H16 H 0 0 N N N 22.913 34.660 10.324 -0.420 -2.562 2.177 H163 H7J 36 H7J H15 H15 H 0 1 N N N 20.700 34.725 13.845 -2.854 -2.815 0.227 H15 H7J 37 H7J H271 1H27 H 0 0 N N N 20.992 32.476 14.607 -0.826 -2.616 -2.046 H271 H7J 38 H7J H272 2H27 H 0 0 N N N 22.651 33.070 14.258 -2.340 -3.550 -2.085 H272 H7J 39 H7J H273 3H27 H 0 0 N N N 21.822 31.982 13.093 -2.393 -1.775 -1.976 H273 H7J 40 H7J H261 1H26 H 0 0 N N N 20.110 32.643 11.747 -1.559 -4.899 -0.132 H261 H7J 41 H7J H262 2H26 H 0 0 N N N 19.714 34.372 11.461 -0.044 -3.965 -0.093 H262 H7J 42 H7J H263 3H26 H 0 0 N N N 19.002 33.507 12.866 -1.055 -4.084 1.367 H263 H7J 43 H7J H13 H13 H 0 1 N N N 21.674 35.987 9.513 1.023 0.413 0.771 H13 H7J 44 H7J H4 H4 H 0 1 N N N 20.879 38.205 8.956 3.939 -0.060 -1.702 H4 H7J 45 H7J H1 1H H 0 1 N N N 17.770 36.853 8.936 1.644 2.346 -1.882 H1 H7J 46 H7J H2 2H H 0 1 N N N 19.522 36.513 8.732 3.041 3.417 -1.613 H2 H7J 47 H7J H3 3H H 0 1 N N N 18.646 37.485 7.501 3.205 1.986 -2.658 H3 H7J 48 H7J H51 1H5 H 0 1 N N N 20.914 40.609 10.112 4.551 -1.430 0.314 H51 H7J 49 H7J H52 2H5 H 0 1 N N N 20.881 40.062 8.346 3.939 -0.117 1.349 H52 H7J 50 H7J H7 H7 H 0 1 N N N 23.060 38.656 9.743 6.262 0.311 -0.670 H7 H7J 51 H7J H8 H8 H 0 1 N N N 22.937 41.573 8.818 5.629 1.097 2.193 H8 H7J 52 H7J H91 1H9 H 0 1 N N N 25.180 39.591 9.665 7.731 2.274 2.074 H91 H7J 53 H7J H92 2H9 H 0 1 N N N 25.328 41.381 9.668 8.288 1.041 0.917 H92 H7J 54 H7J H93 3H9 H 0 1 N N N 25.286 40.486 8.112 7.443 2.493 0.331 H93 H7J 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 H7J O25 C18 DOUB N N 1 H7J C18 C19 SING N N 2 H7J C18 N17 SING N N 3 H7J C19 C24 DOUB Y N 4 H7J C19 C20 SING Y N 5 H7J C24 C23 SING Y N 6 H7J C24 H24 SING N N 7 H7J C23 C22 DOUB Y N 8 H7J C23 H23 SING N N 9 H7J C22 C21 SING Y N 10 H7J C22 H22 SING N N 11 H7J C21 C20 DOUB Y N 12 H7J C21 H21 SING N N 13 H7J C20 H20 SING N N 14 H7J N17 C14 SING N N 15 H7J N17 HN17 SING N N 16 H7J C14 C16 SING N N 17 H7J C14 C15 SING N N 18 H7J C14 C12 SING N N 19 H7J C16 H161 SING N N 20 H7J C16 H162 SING N N 21 H7J C16 H163 SING N N 22 H7J C15 C27 SING N N 23 H7J C15 C26 SING N N 24 H7J C15 H15 SING N N 25 H7J C27 H271 SING N N 26 H7J C27 H272 SING N N 27 H7J C27 H273 SING N N 28 H7J C26 H261 SING N N 29 H7J C26 H262 SING N N 30 H7J C26 H263 SING N N 31 H7J C12 N11 SING Y N 32 H7J C12 C13 DOUB Y N 33 H7J N11 N10 DOUB Y N 34 H7J N10 N SING Y N 35 H7J C13 N SING Y N 36 H7J C13 H13 SING N N 37 H7J N C4 SING N N 38 H7J C4 C2 SING N N 39 H7J C4 C5 SING N N 40 H7J C4 H4 SING N N 41 H7J C2 C SING N N 42 H7J C2 O DOUB N N 43 H7J C H1 SING N N 44 H7J C H2 SING N N 45 H7J C H3 SING N N 46 H7J C5 C7 SING N N 47 H7J C5 H51 SING N N 48 H7J C5 H52 SING N N 49 H7J C7 C8 DOUB N E 50 H7J C7 H7 SING N N 51 H7J C8 C9 SING N N 52 H7J C8 H8 SING N N 53 H7J C9 H91 SING N N 54 H7J C9 H92 SING N N 55 H7J C9 H93 SING N N 56 # 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 H7J SMILES ACDLabs 10.04 "O=C(C(n1nnc(c1)C(NC(=O)c2ccccc2)(C)C(C)C)C/C=C/C)C" H7J SMILES_CANONICAL CACTVS 3.341 "C/C=C/C[C@@H](n1cc(nn1)[C@@](C)(NC(=O)c2ccccc2)C(C)C)C(C)=O" H7J SMILES CACTVS 3.341 "CC=CC[CH](n1cc(nn1)[C](C)(NC(=O)c2ccccc2)C(C)C)C(C)=O" H7J SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C\C=C\CC(C(=O)C)n1cc(nn1)[C@](C)(C(C)C)NC(=O)c2ccccc2" H7J SMILES "OpenEye OEToolkits" 1.5.0 "CC=CCC(C(=O)C)n1cc(nn1)C(C)(C(C)C)NC(=O)c2ccccc2" H7J InChI InChI 1.03 "InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1" H7J InChIKey InChI 1.03 OEHUTYXPQSSKAK-RVLLMHTFSA-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 H7J "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-1-{1-[(1R,3E)-1-acetylpent-3-en-1-yl]-1H-1,2,3-triazol-4-yl}-1,2-dimethylpropyl]benzamide" H7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-3-methyl-2-[1-[(E)-2-oxohept-5-en-3-yl]-1,2,3-triazol-4-yl]butan-2-yl]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 H7J "Create component" 2006-06-12 RCSB H7J "Modify descriptor" 2011-06-04 RCSB #