data_EFP
# 
_chem_comp.id                                    EFP 
_chem_comp.name                                  "N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}-2-(4-methoxyphenyl)acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-07-30 
_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                        342.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EFP 
_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        3IG7 
_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 
EFP C1   C1   C 0 1 N N N -1.463 31.024 8.432  4.252  0.326  -1.288 C1   EFP 1  
EFP N3   N3   N 0 1 Y N N -0.116 30.943 7.900  3.532  -0.797 -0.680 N3   EFP 2  
EFP C4   C4   C 0 1 Y N N 0.689  29.823 8.014  2.180  -0.872 -0.457 C4   EFP 3  
EFP C6   C6   C 0 1 Y N N 1.852  30.166 7.323  1.947  -2.073 0.118  C6   EFP 4  
EFP N7   N7   N 0 1 N N N 3.019  29.431 7.201  0.696  -2.570 0.518  N7   EFP 5  
EFP C9   C9   C 0 1 N N N 3.310  28.167 7.687  -0.414 -1.826 0.336  C9   EFP 6  
EFP C10  C10  C 0 1 N N N 4.745  27.723 7.429  -1.757 -2.359 0.765  C10  EFP 7  
EFP C13  C13  C 0 1 Y N N 4.780  26.656 6.380  -2.823 -1.341 0.453  C13  EFP 8  
EFP C14  C14  C 0 1 Y N N 5.096  27.078 5.082  -3.157 -0.382 1.392  C14  EFP 9  
EFP C16  C16  C 0 1 Y N N 5.121  26.181 4.027  -4.135 0.552  1.109  C16  EFP 10 
EFP C18  C18  C 0 1 Y N N 4.845  24.830 4.264  -4.782 0.528  -0.118 C18  EFP 11 
EFP O19  O19  O 0 1 N N N 4.866  23.901 3.259  -5.744 1.446  -0.398 O19  EFP 12 
EFP C20  C20  C 0 1 N N N 6.155  23.686 2.669  -6.367 1.360  -1.681 C20  EFP 13 
EFP C24  C24  C 0 1 Y N N 4.551  24.403 5.557  -4.445 -0.435 -1.058 C24  EFP 14 
EFP C26  C26  C 0 1 Y N N 4.494  25.315 6.633  -3.463 -1.364 -0.772 C26  EFP 15 
EFP O28  O28  O 0 1 N N N 2.577  27.358 8.274  -0.331 -0.728 -0.172 O28  EFP 16 
EFP N29  N29  N 0 1 Y N N 1.753  31.470 6.875  3.125  -2.708 0.240  N29  EFP 17 
EFP C30  C30  C 0 1 Y N N 0.554  31.908 7.226  4.075  -1.952 -0.241 C30  EFP 18 
EFP C32  C32  C 0 1 N N N -1.468 30.748 9.951  4.870  1.289  -0.262 C32  EFP 19 
EFP C35  C35  C 0 1 N N N -2.858 30.056 9.725  3.539  2.057  -0.297 C35  EFP 20 
EFP N37  N37  N 0 1 N N N -2.922 28.761 10.462 2.555  1.572  0.675  N37  EFP 21 
EFP C39  C39  C 0 1 N N N -3.789 28.678 11.539 1.515  2.353  1.028  C39  EFP 22 
EFP C40  C40  C 0 1 N N N -4.062 27.262 12.007 0.504  1.854  2.027  C40  EFP 23 
EFP O44  O44  O 0 1 N N N -4.260 29.680 12.090 1.393  3.457  0.541  O44  EFP 24 
EFP C45  C45  C 0 1 N N N -2.435 29.844 8.232  3.339  1.488  -1.712 C45  EFP 25 
EFP H1   H1   H 0 1 N N N -1.745 31.980 7.966  4.947  0.011  -2.066 H1   EFP 26 
EFP H4   H4   H 0 1 N N N 0.468  28.896 8.522  1.444  -0.117 -0.695 H4   EFP 27 
EFP HN7  HN7  H 0 1 N N N 3.755  29.875 6.690  0.629  -3.448 0.924  HN7  EFP 28 
EFP H10  H10  H 0 1 N N N 5.334  28.586 7.086  -1.969 -3.283 0.227  H10  EFP 29 
EFP H10A H10A H 0 0 N N N 5.174  27.327 8.361  -1.744 -2.556 1.836  H10A EFP 30 
EFP H14  H14  H 0 1 N N N 5.323  28.118 4.901  -2.653 -0.363 2.347  H14  EFP 31 
EFP H16  H16  H 0 1 N N N 5.352  26.522 3.029  -4.395 1.301  1.843  H16  EFP 32 
EFP H20  H20  H 0 1 N N N 6.074  22.928 1.876  -5.614 1.478  -2.460 H20  EFP 33 
EFP H20A H20A H 0 0 N N N 6.523  24.629 2.238  -6.850 0.389  -1.786 H20A EFP 34 
EFP H20B H20B H 0 0 N N N 6.857  23.336 3.440  -7.114 2.149  -1.776 H20B EFP 35 
EFP H24  H24  H 0 1 N N N 4.363  23.355 5.740  -4.947 -0.457 -2.014 H24  EFP 36 
EFP H26  H26  H 0 1 N N N 4.235  24.982 7.627  -3.198 -2.112 -1.505 H26  EFP 37 
EFP H30  H30  H 0 1 N N N 0.166  32.892 7.007  5.124  -2.206 -0.275 H30  EFP 38 
EFP H32  H32  H 0 1 N N N -0.651 30.141 10.368 5.081  0.825  0.702  H32  EFP 39 
EFP H32A H32A H 0 0 N N N -1.426 31.611 10.632 5.715  1.858  -0.651 H32A EFP 40 
EFP H35  H35  H 0 1 N N N -3.810 30.537 9.994  3.658  3.140  -0.274 H35  EFP 41 
EFP HN37 HN37 H 0 0 N N N -2.359 27.981 10.189 2.653  0.689  1.064  HN37 EFP 42 
EFP H40  H40  H 0 1 N N N -4.724 27.287 12.885 0.778  0.850  2.351  H40  EFP 43 
EFP H40A H40A H 0 0 N N N -4.547 26.696 11.198 0.485  2.522  2.889  H40A EFP 44 
EFP H40B H40B H 0 0 N N N -3.113 26.776 12.277 -0.483 1.830  1.565  H40B EFP 45 
EFP H45  H45  H 0 1 N N N -3.211 29.942 7.458  3.763  2.113  -2.498 H45  EFP 46 
EFP H45A H45A H 0 0 N N N -2.010 28.869 7.951  2.312  1.184  -1.919 H45A EFP 47 
# 
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 
EFP N3  C1   SING N N 1  
EFP C45 C1   SING N N 2  
EFP C1  C32  SING N N 3  
EFP C1  H1   SING N N 4  
EFP C30 N3   SING Y N 5  
EFP N3  C4   SING Y N 6  
EFP C6  C4   DOUB Y N 7  
EFP C4  H4   SING N N 8  
EFP N29 C6   SING Y N 9  
EFP N7  C6   SING N N 10 
EFP N7  C9   SING N N 11 
EFP N7  HN7  SING N N 12 
EFP C10 C9   SING N N 13 
EFP C9  O28  DOUB N N 14 
EFP C13 C10  SING N N 15 
EFP C10 H10  SING N N 16 
EFP C10 H10A SING N N 17 
EFP C14 C13  DOUB Y N 18 
EFP C13 C26  SING Y N 19 
EFP C16 C14  SING Y N 20 
EFP C14 H14  SING N N 21 
EFP C16 C18  DOUB Y N 22 
EFP C16 H16  SING N N 23 
EFP O19 C18  SING N N 24 
EFP C18 C24  SING Y N 25 
EFP C20 O19  SING N N 26 
EFP C20 H20  SING N N 27 
EFP C20 H20A SING N N 28 
EFP C20 H20B SING N N 29 
EFP C24 C26  DOUB Y N 30 
EFP C24 H24  SING N N 31 
EFP C26 H26  SING N N 32 
EFP N29 C30  DOUB Y N 33 
EFP C30 H30  SING N N 34 
EFP C35 C32  SING N N 35 
EFP C32 H32  SING N N 36 
EFP C32 H32A SING N N 37 
EFP C45 C35  SING N N 38 
EFP C35 N37  SING N N 39 
EFP C35 H35  SING N N 40 
EFP N37 C39  SING N N 41 
EFP N37 HN37 SING N N 42 
EFP C39 C40  SING N N 43 
EFP C39 O44  DOUB N N 44 
EFP C40 H40  SING N N 45 
EFP C40 H40A SING N N 46 
EFP C40 H40B SING N N 47 
EFP C45 H45  SING N N 48 
EFP C45 H45A SING N N 49 
# 
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 
EFP SMILES           ACDLabs              11.02 "O=C(NC3CC(n1cc(nc1)NC(=O)Cc2ccc(OC)cc2)C3)C"                                                                                                               
EFP SMILES_CANONICAL CACTVS               3.352 "COc1ccc(CC(=O)Nc2cn(cn2)[C@@H]3C[C@@H](C3)NC(C)=O)cc1"                                                                                                     
EFP SMILES           CACTVS               3.352 "COc1ccc(CC(=O)Nc2cn(cn2)[CH]3C[CH](C3)NC(C)=O)cc1"                                                                                                         
EFP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)NC1CC(C1)n2cc(nc2)NC(=O)Cc3ccc(cc3)OC"                                                                                                               
EFP SMILES           "OpenEye OEToolkits" 1.7.0 "CC(=O)NC1CC(C1)n2cc(nc2)NC(=O)Cc3ccc(cc3)OC"                                                                                                               
EFP InChI            InChI                1.03  "InChI=1S/C18H22N4O3/c1-12(23)20-14-8-15(9-14)22-10-17(19-11-22)21-18(24)7-13-3-5-16(25-2)6-4-13/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,20,23)(H,21,24)/t14-,15+" 
EFP InChIKey         InChI                1.03  PUVVKKBHOWNLRX-GASCZTMLSA-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 
EFP "SYSTEMATIC NAME" ACDLabs              11.02 "N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}-2-(4-methoxyphenyl)acetamide" 
EFP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[1-(3-acetamidocyclobutyl)imidazol-4-yl]-2-(4-methoxyphenyl)ethanamide"            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EFP "Create component"     2009-07-30 RCSB 
EFP "Modify aromatic_flag" 2011-06-04 RCSB 
EFP "Modify descriptor"    2011-06-04 RCSB 
# 
