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 #