data_NH7
# 
_chem_comp.id                                    NH7 
_chem_comp.name                                  2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H27 Cl N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-26 
_chem_comp.pdbx_modified_date                    2009-02-20 
_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                        543.013 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NH7 
_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        2ZIR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
NH7 C2   C2   C  0 1 Y N N 20.129 126.286 3.192  -5.170 1.905  2.387  C2   NH7 1  
NH7 C7   C7   C  0 1 N N S 18.584 128.237 0.449  -2.758 -0.674 1.443  C7   NH7 2  
NH7 C10  C10  C  0 1 Y N N 17.555 129.366 0.688  -1.372 -0.275 1.005  C10  NH7 3  
NH7 C11  C11  C  0 1 Y N N 17.678 130.552 1.335  -0.267 -1.008 1.194  C11  NH7 4  
NH7 C12  C12  C  0 1 Y N N 16.395 131.146 1.393  0.839  -0.237 0.611  C12  NH7 5  
NH7 C13  C13  C  0 1 Y N N 15.870 132.298 2.000  2.209  -0.449 0.488  C13  NH7 6  
NH7 C14  C14  C  0 1 Y N N 14.502 132.554 1.836  3.002  0.509  -0.138 C14  NH7 7  
NH7 C15  C15  C  0 1 Y N N 13.656 131.698 1.054  2.424  1.679  -0.641 C15  NH7 8  
NH7 C16  C16  C  0 1 Y N N 14.168 130.562 0.420  1.060  1.895  -0.521 C16  NH7 9  
NH7 C21  C21  C  0 1 Y N N 17.886 127.262 -0.481 -3.431 -1.448 0.339  C21  NH7 10 
NH7 C22  C22  C  0 1 Y N N 16.898 126.426 0.041  -3.303 -2.823 0.283  C22  NH7 11 
NH7 C24  C24  C  0 1 Y N N 16.489 125.545 -2.178 -4.665 -2.868 -1.687 C24  NH7 12 
NH7 C31  C31  C  0 1 Y N N 13.376 129.662 -0.439 0.455  3.139  -1.057 C31  NH7 13 
NH7 C32  C32  C  0 1 Y N N 12.530 130.148 -1.457 1.005  4.379  -0.737 C32  NH7 14 
NH7 C33  C33  C  0 1 Y N N 11.789 129.291 -2.273 0.438  5.533  -1.239 C33  NH7 15 
NH7 C34  C34  C  0 1 Y N N 11.883 127.914 -2.062 -0.674 5.460  -2.058 C34  NH7 16 
NH7 C35  C35  C  0 1 Y N N 12.722 127.406 -1.053 -1.225 4.232  -2.378 C35  NH7 17 
NH7 N1   N1   N  0 1 Y N N 19.970 126.565 1.864  -4.829 0.604  2.269  N1   NH7 18 
NH7 N3   N3   N  0 1 Y N N 19.367 127.088 3.913  -4.175 2.638  1.969  N3   NH7 19 
NH7 C4   C4   C  0 1 Y N N 18.708 127.896 3.054  -3.173 1.839  1.573  C4   NH7 20 
NH7 C5   C5   C  0 1 Y N N 19.044 127.610 1.766  -3.562 0.563  1.752  C5   NH7 21 
NH7 C6   C6   C  0 1 N N N 20.658 125.853 0.781  -5.660 -0.549 2.627  C6   NH7 22 
NH7 O8   O8   O  0 1 N N N 19.714 128.835 -0.205 -2.671 -1.490 2.613  O8   NH7 23 
NH7 O9   O9   O  0 1 Y N N 16.256 129.251 0.201  -1.067 0.866  0.362  O9   NH7 24 
NH7 C17  C17  C  0 1 Y N N 15.548 130.319 0.652  0.253  0.937  0.108  C17  NH7 25 
NH7 C23  C23  C  0 1 Y N N 16.195 125.563 -0.805 -3.920 -3.533 -0.730 C23  NH7 26 
NH7 C25  C25  C  0 1 Y N N 17.484 126.374 -2.728 -4.798 -1.492 -1.626 C25  NH7 27 
NH7 C26  C26  C  0 1 Y N N 18.174 127.229 -1.864 -4.180 -0.783 -0.614 C26  NH7 28 
NH7 CL27 CL27 CL 0 0 N N N 15.551 124.492 -3.168 -5.439 -3.760 -2.960 CL27 NH7 29 
NH7 C36  C36  C  0 1 Y N N 13.461 128.267 -0.239 -0.663 3.072  -1.887 C36  NH7 30 
NH7 C41  C41  C  0 1 N N N 13.943 133.733 2.494  4.457  0.290  -0.271 C41  NH7 31 
NH7 O42  O42  O  0 1 N N N 12.759 133.779 2.851  5.151  1.125  -0.817 O42  NH7 32 
NH7 N43  N43  N  0 1 N N N 14.792 134.794 2.719  5.016  -0.837 0.214  N43  NH7 33 
NH7 N44  N44  N  0 1 N N N 14.326 136.024 3.341  6.361  -1.040 0.091  N44  NH7 34 
NH7 C45  C45  C  0 1 N N N 13.687 136.873 2.315  6.641  -2.260 -0.681 C45  NH7 35 
NH7 C46  C46  C  0 1 N N N 13.264 138.201 2.923  8.155  -2.416 -0.845 C46  NH7 36 
NH7 O47  O47  O  0 1 N N N 14.336 138.800 3.625  8.769  -2.440 0.446  O47  NH7 37 
NH7 C48  C48  C  0 1 N N N 14.829 138.001 4.693  8.518  -1.268 1.225  C48  NH7 38 
NH7 C49  C49  C  0 1 N N N 15.402 136.713 4.104  7.007  -1.099 1.410  C49  NH7 39 
NH7 H2   H2   H  0 1 N N N 20.781 125.523 3.592  -6.113 2.277  2.762  H2   NH7 40 
NH7 H11  H11  H  0 1 N N N 18.591 130.968 1.734  -0.203 -1.971 1.679  H11  NH7 41 
NH7 H13  H13  H  0 1 N N N 16.498 132.964 2.573  2.655  -1.352 0.877  H13  NH7 42 
NH7 H15  H15  H  0 1 N N N 12.607 131.935 0.954  3.044  2.419  -1.126 H15  NH7 43 
NH7 H22  H22  H  0 1 N N N 16.677 126.446 1.098  -2.721 -3.342 1.030  H22  NH7 44 
NH7 H32  H32  H  0 1 N N N 12.453 131.214 -1.610 1.874  4.437  -0.098 H32  NH7 45 
NH7 H33  H33  H  0 1 N N N 11.155 129.686 -3.053 0.864  6.494  -0.992 H33  NH7 46 
NH7 H34  H34  H  0 1 N N N 11.309 127.236 -2.676 -1.115 6.366  -2.448 H34  NH7 47 
NH7 H35  H35  H  0 1 N N N 12.795 126.338 -0.907 -2.094 4.182  -3.017 H35  NH7 48 
NH7 H4   H4   H  0 1 N N N 18.009 128.665 3.349  -2.221 2.163  1.178  H4   NH7 49 
NH7 H6   H6   H  0 1 N N N 20.830 126.541 -0.060 -6.254 -0.850 1.764  H6   NH7 50 
NH7 H6A  H6A  H  0 1 N N N 21.623 125.473 1.147  -5.020 -1.376 2.935  H6A  NH7 51 
NH7 H6B  H6B  H  0 1 N N N 20.036 125.011 0.443  -6.323 -0.278 3.448  H6B  NH7 52 
NH7 HO8  HO8  H  0 1 N N N 19.515 128.967 -1.124 -2.166 -2.305 2.487  HO8  NH7 53 
NH7 H23  H23  H  0 1 N N N 15.430 124.914 -0.405 -3.819 -4.608 -0.775 H23  NH7 54 
NH7 H25  H25  H  0 1 N N N 17.708 126.350 -3.784 -5.379 -0.972 -2.373 H25  NH7 55 
NH7 H26  H26  H  0 1 N N N 18.942 127.877 -2.261 -4.283 0.291  -0.566 H26  NH7 56 
NH7 H36  H36  H  0 1 N N N 14.094 127.868 0.539  -1.090 2.113  -2.141 H36  NH7 57 
NH7 HN43 HN43 H  0 0 N N N 15.752 134.717 2.448  4.462  -1.504 0.650  HN43 NH7 58 
NH7 H45  H45  H  0 1 N N N 14.403 137.059 1.501  6.241  -3.125 -0.153 H45  NH7 59 
NH7 H45A H45A H  0 0 N N N 12.798 136.357 1.924  6.174  -2.184 -1.663 H45A NH7 60 
NH7 H46  H46  H  0 1 N N N 12.942 138.877 2.117  8.370  -3.349 -1.368 H46  NH7 61 
NH7 H46A H46A H  0 0 N N N 12.440 138.018 3.628  8.548  -1.577 -1.420 H46A NH7 62 
NH7 H48  H48  H  0 1 N N N 15.616 138.546 5.235  8.995  -1.369 2.200  H48  NH7 63 
NH7 H48A H48A H  0 0 N N N 14.016 137.767 5.396  8.921  -0.395 0.711  H48A NH7 64 
NH7 H49  H49  H  0 1 N N N 15.761 136.061 4.913  6.808  -0.176 1.955  H49  NH7 65 
NH7 H49A H49A H  0 0 N N N 16.246 136.946 3.438  6.613  -1.946 1.972  H49A NH7 66 
# 
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 
NH7 C2  N1   SING Y N 1  
NH7 C2  N3   DOUB Y N 2  
NH7 C7  C10  SING N N 3  
NH7 C7  C21  SING N N 4  
NH7 C7  C5   SING N N 5  
NH7 C7  O8   SING N N 6  
NH7 C10 C11  DOUB N N 7  
NH7 C10 O9   SING Y N 8  
NH7 C11 C12  SING Y N 9  
NH7 C12 C13  DOUB Y N 10 
NH7 C12 C17  SING N N 11 
NH7 C13 C14  SING Y N 12 
NH7 C14 C15  DOUB Y N 13 
NH7 C14 C41  SING Y N 14 
NH7 C15 C16  SING N N 15 
NH7 C16 C31  SING Y N 16 
NH7 C16 C17  DOUB N N 17 
NH7 C21 C22  DOUB Y N 18 
NH7 C21 C26  SING N N 19 
NH7 C22 C23  SING N N 20 
NH7 C24 C23  DOUB Y N 21 
NH7 C24 C25  SING Y N 22 
NH7 C24 CL27 SING Y N 23 
NH7 C31 C32  DOUB Y N 24 
NH7 C31 C36  SING N N 25 
NH7 C32 C33  SING Y N 26 
NH7 C33 C34  DOUB Y N 27 
NH7 C34 C35  SING N N 28 
NH7 C35 C36  DOUB Y N 29 
NH7 N1  C5   SING Y N 30 
NH7 N1  C6   SING Y N 31 
NH7 N3  C4   SING N N 32 
NH7 C4  C5   DOUB Y N 33 
NH7 O9  C17  SING N N 34 
NH7 C25 C26  DOUB Y N 35 
NH7 C41 O42  DOUB N N 36 
NH7 C41 N43  SING Y N 37 
NH7 N43 N44  SING N N 38 
NH7 N44 C45  SING Y N 39 
NH7 N44 C49  SING N N 40 
NH7 C45 C46  SING Y N 41 
NH7 C46 O47  SING Y N 42 
NH7 O47 C48  SING N N 43 
NH7 C48 C49  SING N N 44 
NH7 C2  H2   SING N N 45 
NH7 C11 H11  SING N N 46 
NH7 C13 H13  SING N N 47 
NH7 C15 H15  SING Y N 48 
NH7 C22 H22  SING N N 49 
NH7 C32 H32  SING Y N 50 
NH7 C33 H33  SING N N 51 
NH7 C34 H34  SING N N 52 
NH7 C35 H35  SING N N 53 
NH7 C4  H4   SING N N 54 
NH7 C6  H6   SING N N 55 
NH7 C6  H6A  SING N N 56 
NH7 C6  H6B  SING N N 57 
NH7 O8  HO8  SING N N 58 
NH7 C23 H23  SING N N 59 
NH7 C25 H25  SING N N 60 
NH7 C26 H26  SING N N 61 
NH7 C36 H36  SING N N 62 
NH7 N43 HN43 SING N N 63 
NH7 C45 H45  SING N N 64 
NH7 C45 H45A SING N N 65 
NH7 C46 H46  SING N N 66 
NH7 C46 H46A SING N N 67 
NH7 C48 H48  SING N N 68 
NH7 C48 H48A SING N N 69 
NH7 C49 H49  SING N N 70 
NH7 C49 H49A SING N N 71 
# 
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 
NH7 SMILES           ACDLabs              10.04 O=C(NN1CCOCC1)c4cc2cc(oc2c(c3ccccc3)c4)C(O)(c5ccc(Cl)cc5)c6cncn6C                                                                                                                                           
NH7 InChI            InChI                1.02b InChI=1/C30H27ClN4O4/c1-34-19-32-18-26(34)30(37,23-7-9-24(31)10-8-23)27-17-21-15-22(29(36)33-35-11-13-38-14-12-35)16-25(28(21)39-27)20-5-3-2-4-6-20/h2-10,15-19,37H,11-14H2,1H3,(H,33,36)/t30-/m0/s1/f/h33H 
NH7 InChIKey         InChI                1.02b DEXSDZQNSUQUAY-CAHJAVBADX                                                                                                                                                                                   
NH7 SMILES_CANONICAL CACTVS               3.341 Cn1cncc1[C@](O)(c2oc3c(cc(cc3c4ccccc4)C(=O)NN5CCOCC5)c2)c6ccc(Cl)cc6                                                                                                                                        
NH7 SMILES           CACTVS               3.341 Cn1cncc1[C](O)(c2oc3c(cc(cc3c4ccccc4)C(=O)NN5CCOCC5)c2)c6ccc(Cl)cc6                                                                                                                                         
NH7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3cc4cc(cc(c4o3)c5ccccc5)C(=O)NN6CCOCC6)O                                                                                                                                       
NH7 SMILES           "OpenEye OEToolkits" 1.5.0 Cn1cncc1C(c2ccc(cc2)Cl)(c3cc4cc(cc(c4o3)c5ccccc5)C(=O)NN6CCOCC6)O                                                                                                                                           
# 
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 
NH7 "SYSTEMATIC NAME" ACDLabs              10.04 2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide 
NH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide     
# 
