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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h22H 
H7J InChIKey         InChI                1.02b OEHUTYXPQSSKAK-SMKUWPKEDH                                                                                                                                          
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                                                                                                                   
# 
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           
# 
