data_732
# 
_chem_comp.id                                    732 
_chem_comp.name                                  "5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-07-13 
_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                        374.861 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     732 
_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        3I7G 
_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 
732 C1   C1   C  0 1 Y N N -8.459  26.559 51.589 -3.356 0.636  0.320  C1   732 1  
732 C2   C2   C  0 1 Y N N -7.371  27.260 52.085 -3.391 -0.672 -0.169 C2   732 2  
732 C3   C3   C  0 1 Y N N -6.727  28.189 51.279 -4.619 -1.309 -0.358 C3   732 3  
732 C4   C4   C  0 1 Y N N -7.179  28.420 49.990 -5.790 -0.644 -0.061 C4   732 4  
732 C5   C5   C  0 1 Y N N -8.265  27.716 49.510 -5.749 0.653  0.424  C5   732 5  
732 C6   C6   C  0 1 Y N N -8.908  26.791 50.309 -4.534 1.288  0.619  C6   732 6  
732 C7   C7   C  0 1 Y N N -6.894  27.029 53.454 -2.133 -1.378 -0.487 C7   732 7  
732 CL8  CL8  CL 0 0 N N N -8.849  27.992 47.906 -7.228 1.483  0.796  CL8  732 8  
732 C9   C9   C  0 1 Y N N -6.701  25.848 54.130 -2.035 -2.651 -0.969 C9   732 9  
732 C10  C10  C  0 1 Y N N -6.136  26.178 55.378 -0.673 -2.927 -1.130 C10  732 10 
732 C11  C11  C  0 1 Y N N -6.222  27.551 55.475 0.010  -1.797 -0.734 C11  732 11 
732 O12  O12  O  0 1 Y N N -6.619  28.027 54.287 -0.896 -0.871 -0.354 O12  732 12 
732 C13  C13  C  0 1 N N N -6.024  28.468 56.589 1.465  -1.629 -0.732 C13  732 13 
732 O14  O14  O  0 1 N N N -5.619  28.152 57.711 2.184  -2.539 -1.103 O14  732 14 
732 N15  N15  N  0 1 N N N -6.362  29.719 56.206 2.009  -0.467 -0.318 N15  732 15 
732 C16  C16  C  0 1 N N S -6.375  30.943 56.988 3.464  -0.299 -0.315 C16  732 16 
732 C17  C17  C  0 1 N N N -5.107  31.748 56.681 3.806  1.189  -0.423 C17  732 17 
732 C18  C18  C  0 1 N N N -7.653  31.622 56.535 4.031  -0.853 0.966  C18  732 18 
732 O19  O19  O  0 1 N N N -7.864  31.892 55.350 3.322  -0.969 1.943  O19  732 19 
732 N20  N20  N  0 1 N N N -8.598  31.884 57.461 5.327  -1.220 1.026  N20  732 20 
732 C21  C21  C  0 1 N N N -9.859  32.521 57.052 5.851  -1.861 2.235  C21  732 21 
732 C22  C22  C  0 1 N N N -5.423  33.242 56.569 3.257  1.744  -1.739 C22  732 22 
732 C23  C23  C  0 1 N N N -4.129  34.007 56.285 3.599  3.231  -1.847 C23  732 23 
732 C24  C24  C  0 1 N N N -3.164  33.801 57.454 2.970  3.985  -0.673 C24  732 24 
732 C25  C25  C  0 1 N N N -2.822  32.313 57.604 3.519  3.430  0.643  C25  732 25 
732 C26  C26  C  0 1 N N N -4.103  31.501 57.820 3.177  1.942  0.750  C26  732 26 
732 H1   H1   H  0 1 N N N -8.956  25.828 52.209 -2.409 1.133  0.469  H1   732 27 
732 H3   H3   H  0 1 N N N -5.873  28.732 51.657 -4.652 -2.319 -0.737 H3   732 28 
732 H4   H4   H  0 1 N N N -6.684  29.147 49.364 -6.741 -1.135 -0.206 H4   732 29 
732 H6   H6   H  0 1 N N N -9.762  26.250 49.930 -4.509 2.299  0.998  H6   732 30 
732 H9   H9   H  0 1 N N N -6.937  24.856 53.773 -2.855 -3.320 -1.186 H9   732 31 
732 H10  H10  H  0 1 N N N -5.722  25.497 56.107 -0.240 -3.847 -1.493 H10  732 32 
732 HN15 HN15 H  0 0 N N N -6.642  29.816 55.251 1.436  0.258  -0.023 HN15 732 33 
732 H16  H16  H  0 1 N N N -6.368  30.806 58.079 3.893  -0.833 -1.163 H16  732 34 
732 H17  H17  H  0 1 N N N -4.684  31.426 55.718 4.888  1.315  -0.399 H17  732 35 
732 H21  H21  H  0 1 N N N -10.504 32.657 57.932 5.728  -1.189 3.085  H21  732 36 
732 H21A H21A H  0 0 N N N -9.645  33.501 56.600 5.306  -2.786 2.421  H21A 732 37 
732 H22  H22  H  0 1 N N N -6.137  33.408 55.749 3.705  1.207  -2.575 H22  732 38 
732 H22A H22A H  0 0 N N N -5.863  33.598 57.512 2.174  1.617  -1.763 H22A 732 39 
732 H23  H23  H  0 1 N N N -3.673  33.630 55.358 4.681  3.358  -1.822 H23  732 40 
732 H23A H23A H  0 0 N N N -4.350  35.079 56.172 3.207  3.627  -2.784 H23A 732 41 
732 H24  H24  H  0 1 N N N -2.240  34.368 57.265 3.214  5.045  -0.750 H24  732 42 
732 H24A H24A H  0 0 N N N -3.636  34.159 58.381 1.888  3.859  -0.698 H24A 732 43 
732 H25  H25  H  0 1 N N N -2.318  31.962 56.691 4.601  3.557  0.667  H25  732 44 
732 H25A H25A H  0 0 N N N -2.156  32.178 58.469 3.071  3.967  1.479  H25A 732 45 
732 H26  H26  H  0 1 N N N -4.562  31.802 58.773 2.095  1.816  0.726  H26  732 46 
732 H26A H26A H  0 0 N N N -3.849  30.431 57.848 3.568  1.547  1.688  H26A 732 47 
732 H221 H221 H  0 0 N N N -8.442  31.647 58.420 5.912  -1.060 0.269  H221 732 48 
732 H231 H231 H  0 0 N N N -10.371 31.882 56.317 6.909  -2.083 2.098  H231 732 49 
# 
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 
732 C1  C2   SING Y N 1  
732 C1  H1   SING N N 2  
732 C2  C7   SING Y N 3  
732 C3  C2   DOUB Y N 4  
732 C3  H3   SING N N 5  
732 C4  C3   SING Y N 6  
732 C4  H4   SING N N 7  
732 C5  C4   DOUB Y N 8  
732 C5  C6   SING Y N 9  
732 C6  C1   DOUB Y N 10 
732 C6  H6   SING N N 11 
732 C7  C9   DOUB Y N 12 
732 C7  O12  SING Y N 13 
732 CL8 C5   SING N N 14 
732 C9  C10  SING Y N 15 
732 C9  H9   SING N N 16 
732 C10 C11  DOUB Y N 17 
732 C10 H10  SING N N 18 
732 C11 C13  SING N N 19 
732 O12 C11  SING Y N 20 
732 C13 O14  DOUB N N 21 
732 N15 C13  SING N N 22 
732 N15 C16  SING N N 23 
732 N15 HN15 SING N N 24 
732 C16 H16  SING N N 25 
732 C17 C16  SING N N 26 
732 C17 C26  SING N N 27 
732 C17 H17  SING N N 28 
732 C18 C16  SING N N 29 
732 C18 N20  SING N N 30 
732 O19 C18  DOUB N N 31 
732 C21 N20  SING N N 32 
732 C21 H21  SING N N 33 
732 C21 H21A SING N N 34 
732 C22 C17  SING N N 35 
732 C22 H22  SING N N 36 
732 C22 H22A SING N N 37 
732 C23 C22  SING N N 38 
732 C23 C24  SING N N 39 
732 C23 H23  SING N N 40 
732 C23 H23A SING N N 41 
732 C24 C25  SING N N 42 
732 C24 H24  SING N N 43 
732 C24 H24A SING N N 44 
732 C25 C26  SING N N 45 
732 C25 H25  SING N N 46 
732 C25 H25A SING N N 47 
732 C26 H26  SING N N 48 
732 C26 H26A SING N N 49 
732 N20 H221 SING N N 50 
732 C21 H231 SING N N 51 
# 
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 
732 SMILES           ACDLabs              11.02 "O=C(c2oc(c1ccc(Cl)cc1)cc2)NC(C(=O)NC)C3CCCCC3"                                                                                                             
732 SMILES_CANONICAL CACTVS               3.352 "CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(Cl)cc2)C3CCCCC3"                                                                                                        
732 SMILES           CACTVS               3.352 "CNC(=O)[CH](NC(=O)c1oc(cc1)c2ccc(Cl)cc2)C3CCCCC3"                                                                                                          
732 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CNC(=O)[C@H](C1CCCCC1)NC(=O)c2ccc(o2)c3ccc(cc3)Cl"                                                                                                         
732 SMILES           "OpenEye OEToolkits" 1.7.0 "CNC(=O)C(C1CCCCC1)NC(=O)c2ccc(o2)c3ccc(cc3)Cl"                                                                                                             
732 InChI            InChI                1.03  "InChI=1S/C20H23ClN2O3/c1-22-20(25)18(14-5-3-2-4-6-14)23-19(24)17-12-11-16(26-17)13-7-9-15(21)10-8-13/h7-12,14,18H,2-6H2,1H3,(H,22,25)(H,23,24)/t18-/m0/s1" 
732 InChIKey         InChI                1.03  SOSADZXKACRLDA-SFHVURJKSA-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 
732 "SYSTEMATIC NAME" ACDLabs              11.02 "5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide"  
732 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxo-ethyl]furan-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
732 "Create component"     2009-07-13 RCSB 
732 "Modify aromatic_flag" 2011-06-04 RCSB 
732 "Modify descriptor"    2011-06-04 RCSB 
# 
