data_CFJ # _chem_comp.id CFJ _chem_comp.name "(3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 Cl N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-21 _chem_comp.pdbx_modified_date 2018-07-27 _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 495.958 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CFJ _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 6B31 _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 CFJ N3 N1 N 0 1 N N N 31.336 -9.960 0.719 -6.961 0.015 0.149 N3 CFJ 1 CFJ C4 C1 C 0 1 Y N N 30.429 -8.899 0.930 -5.760 0.675 -0.078 C4 CFJ 2 CFJ C5 C2 C 0 1 Y N N 29.038 -9.030 0.783 -5.653 2.051 0.055 C5 CFJ 3 CFJ C6 C3 C 0 1 Y N N 28.211 -7.931 0.946 -4.443 2.672 -0.179 C6 CFJ 4 CFJ C7 C4 C 0 1 Y N N 28.729 -6.677 1.293 -3.326 1.929 -0.548 C7 CFJ 5 CFJ C13 C5 C 0 1 N N N 26.816 -0.949 0.072 1.376 1.531 1.357 C13 CFJ 6 CFJ C15 C6 C 0 1 N N N 27.509 -4.351 -1.398 3.976 1.572 -0.082 C15 CFJ 7 CFJ C20 C7 C 0 1 Y N N 32.080 -6.015 -1.775 8.544 0.646 0.686 C20 CFJ 8 CFJ C21 C8 C 0 1 Y N N 31.638 -7.329 -2.069 8.381 -0.707 0.373 C21 CFJ 9 CFJ C22 C9 C 0 1 N N N 32.542 -8.413 -2.271 9.456 -1.628 0.586 C22 CFJ 10 CFJ C24 C10 C 0 1 Y N N 30.267 -7.636 -2.181 7.164 -1.158 -0.148 C24 CFJ 11 CFJ C26 C11 C 0 1 Y N N 29.348 -6.612 -1.982 6.131 -0.268 -0.352 C26 CFJ 12 CFJ C28 C12 C 0 1 Y N N 30.968 -7.622 1.243 -4.634 -0.079 -0.451 C28 CFJ 13 CFJ C1 C13 C 0 1 N N N 30.420 -12.007 1.636 -8.218 0.886 2.057 C1 CFJ 14 CFJ C2 C14 C 0 1 N N N 30.852 -11.295 0.356 -8.149 0.781 0.533 C2 CFJ 15 CFJ N8 N2 N 0 1 N N N 27.852 -5.572 1.397 -2.105 2.575 -0.783 N8 CFJ 16 CFJ C9 C15 C 0 1 N N N 28.229 -4.259 1.524 -0.948 1.974 -0.442 C9 CFJ 17 CFJ O10 O1 O 0 1 N N N 29.414 -3.950 1.628 -0.958 0.841 -0.009 O10 CFJ 18 CFJ C11 C16 C 0 1 N N N 27.180 -3.149 1.480 0.358 2.709 -0.597 C11 CFJ 19 CFJ C12 C17 C 0 1 N N S 27.333 -2.395 0.107 1.508 1.809 -0.142 C12 CFJ 20 CFJ C14 C18 C 0 1 N N N 26.700 -3.100 -1.110 2.842 2.507 -0.416 C14 CFJ 21 CFJ O16 O2 O 0 1 N N N 26.909 -5.418 -1.477 3.740 0.457 0.334 O16 CFJ 22 CFJ N17 N3 N 0 1 N N N 28.880 -4.245 -1.488 5.251 1.975 -0.246 N17 CFJ 23 CFJ C18 C19 C 0 1 Y N N 29.775 -5.297 -1.694 6.299 1.076 -0.039 C18 CFJ 24 CFJ C19 C20 C 0 1 Y N N 31.140 -5.000 -1.581 7.508 1.528 0.480 C19 CFJ 25 CFJ N23 N4 N 0 1 N N N 33.252 -9.278 -2.435 10.309 -2.359 0.756 N23 CFJ 26 CFJ CL CL1 CL 0 0 N N N 29.788 -9.290 -2.547 6.954 -2.837 -0.540 CL CFJ 27 CFJ C27 C21 C 0 1 Y N N 30.109 -6.537 1.415 -3.416 0.553 -0.685 C27 CFJ 28 CFJ C29 C22 C 0 1 N N N 32.444 -7.449 1.370 -4.785 -1.540 -0.583 C29 CFJ 29 CFJ O30 O3 O 0 1 N N N 32.913 -6.340 1.638 -3.842 -2.238 -0.902 O30 CFJ 30 CFJ N31 N5 N 0 1 N N N 33.245 -8.539 1.130 -5.998 -2.082 -0.339 N31 CFJ 31 CFJ C32 C23 C 0 1 N N N 34.719 -8.425 1.240 -6.174 -3.531 -0.464 C32 CFJ 32 CFJ C33 C24 C 0 1 N N N 35.328 -7.635 0.090 -5.885 -4.198 0.883 C33 CFJ 33 CFJ C34 C25 C 0 1 N N N 32.685 -9.748 0.810 -7.044 -1.320 0.014 C34 CFJ 34 CFJ O35 O4 O 0 1 N N N 33.429 -10.694 0.598 -8.114 -1.860 0.222 O35 CFJ 35 CFJ H1 H1 H 0 1 N N N 28.611 -9.992 0.542 -6.515 2.635 0.341 H1 CFJ 36 CFJ H2 H2 H 0 1 N N N 27.146 -8.043 0.803 -4.363 3.744 -0.074 H2 CFJ 37 CFJ H3 H3 H 0 1 N N N 27.234 -0.389 0.921 0.426 1.034 1.552 H3 CFJ 38 CFJ H4 H4 H 0 1 N N N 27.125 -0.472 -0.870 2.195 0.889 1.681 H4 CFJ 39 CFJ H5 H5 H 0 1 N N N 25.718 -0.951 0.139 1.413 2.472 1.905 H5 CFJ 40 CFJ H6 H6 H 0 1 N N N 33.136 -5.800 -1.701 9.481 0.997 1.093 H6 CFJ 41 CFJ H7 H7 H 0 1 N N N 28.291 -6.825 -2.049 5.191 -0.615 -0.754 H7 CFJ 42 CFJ H8 H8 H 0 1 N N N 30.052 -13.014 1.390 -7.325 1.390 2.428 H8 CFJ 43 CFJ H9 H9 H 0 1 N N N 31.279 -12.088 2.318 -9.102 1.456 2.343 H9 CFJ 44 CFJ H10 H10 H 0 1 N N N 29.618 -11.432 2.122 -8.276 -0.114 2.488 H10 CFJ 45 CFJ H11 H11 H 0 1 N N N 29.996 -11.208 -0.329 -8.091 1.781 0.102 H11 CFJ 46 CFJ H12 H12 H 0 1 N N N 31.657 -11.863 -0.133 -9.042 0.277 0.162 H12 CFJ 47 CFJ H13 H13 H 0 1 N N N 26.871 -5.765 1.376 -2.092 3.455 -1.191 H13 CFJ 48 CFJ H14 H14 H 0 1 N N N 27.342 -2.448 2.312 0.500 2.980 -1.643 H14 CFJ 49 CFJ H15 H15 H 0 1 N N N 26.172 -3.583 1.558 0.341 3.613 0.012 H15 CFJ 50 CFJ H16 H16 H 0 1 N N N 28.414 -2.344 -0.092 1.471 0.867 -0.691 H16 CFJ 51 CFJ H17 H17 H 0 1 N N N 26.723 -2.431 -1.983 2.916 3.403 0.200 H17 CFJ 52 CFJ H18 H18 H 0 1 N N N 25.658 -3.372 -0.884 2.897 2.784 -1.469 H18 CFJ 53 CFJ H19 H19 H 0 1 N N N 29.271 -3.329 -1.397 5.442 2.889 -0.507 H19 CFJ 54 CFJ H20 H20 H 0 1 N N N 31.462 -3.996 -1.346 7.633 2.572 0.726 H20 CFJ 55 CFJ H21 H21 H 0 1 N N N 30.523 -5.567 1.648 -2.549 -0.023 -0.972 H21 CFJ 56 CFJ H22 H22 H 0 1 N N N 35.152 -9.436 1.242 -7.200 -3.748 -0.763 H22 CFJ 57 CFJ H23 H23 H 0 1 N N N 34.964 -7.919 2.185 -5.487 -3.918 -1.216 H23 CFJ 58 CFJ H24 H24 H 0 1 N N N 36.419 -7.580 0.219 -4.859 -3.981 1.182 H24 CFJ 59 CFJ H25 H25 H 0 1 N N N 35.096 -8.135 -0.862 -6.572 -3.811 1.635 H25 CFJ 60 CFJ H26 H26 H 0 1 N N N 34.909 -6.618 0.081 -6.016 -5.276 0.790 H26 CFJ 61 # 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 CFJ CL C24 SING N N 1 CFJ N23 C22 TRIP N N 2 CFJ C22 C21 SING N N 3 CFJ C24 C21 DOUB Y N 4 CFJ C24 C26 SING Y N 5 CFJ C21 C20 SING Y N 6 CFJ C26 C18 DOUB Y N 7 CFJ C20 C19 DOUB Y N 8 CFJ C18 C19 SING Y N 9 CFJ C18 N17 SING N N 10 CFJ N17 C15 SING N N 11 CFJ O16 C15 DOUB N N 12 CFJ C15 C14 SING N N 13 CFJ C14 C12 SING N N 14 CFJ C13 C12 SING N N 15 CFJ C33 C32 SING N N 16 CFJ C12 C11 SING N N 17 CFJ C2 N3 SING N N 18 CFJ C2 C1 SING N N 19 CFJ O35 C34 DOUB N N 20 CFJ N3 C34 SING N N 21 CFJ N3 C4 SING N N 22 CFJ C5 C4 DOUB Y N 23 CFJ C5 C6 SING Y N 24 CFJ C34 N31 SING N N 25 CFJ C4 C28 SING Y N 26 CFJ C6 C7 DOUB Y N 27 CFJ N31 C32 SING N N 28 CFJ N31 C29 SING N N 29 CFJ C28 C29 SING N N 30 CFJ C28 C27 DOUB Y N 31 CFJ C7 N8 SING N N 32 CFJ C7 C27 SING Y N 33 CFJ C29 O30 DOUB N N 34 CFJ N8 C9 SING N N 35 CFJ C11 C9 SING N N 36 CFJ C9 O10 DOUB N N 37 CFJ C5 H1 SING N N 38 CFJ C6 H2 SING N N 39 CFJ C13 H3 SING N N 40 CFJ C13 H4 SING N N 41 CFJ C13 H5 SING N N 42 CFJ C20 H6 SING N N 43 CFJ C26 H7 SING N N 44 CFJ C1 H8 SING N N 45 CFJ C1 H9 SING N N 46 CFJ C1 H10 SING N N 47 CFJ C2 H11 SING N N 48 CFJ C2 H12 SING N N 49 CFJ N8 H13 SING N N 50 CFJ C11 H14 SING N N 51 CFJ C11 H15 SING N N 52 CFJ C12 H16 SING N N 53 CFJ C14 H17 SING N N 54 CFJ C14 H18 SING N N 55 CFJ N17 H19 SING N N 56 CFJ C19 H20 SING N N 57 CFJ C27 H21 SING N N 58 CFJ C32 H22 SING N N 59 CFJ C32 H23 SING N N 60 CFJ C33 H24 SING N N 61 CFJ C33 H25 SING N N 62 CFJ C33 H26 SING N N 63 # 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 CFJ SMILES ACDLabs 12.01 "N1(C(N(C(c3c1ccc(NC(=O)CC(C)CC(=O)Nc2cc(c(cc2)C#N)Cl)c3)=O)CC)=O)CC" CFJ InChI InChI 1.03 "InChI=1S/C25H26ClN5O4/c1-4-30-21-9-8-17(12-19(21)24(34)31(5-2)25(30)35)28-22(32)10-15(3)11-23(33)29-18-7-6-16(14-27)20(26)13-18/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,28,32)(H,29,33)/t15-/m0/s1" CFJ InChIKey InChI 1.03 BOZDOTVXHRNQKE-HNNXBMFYSA-N CFJ SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)N(CC)c2ccc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O" CFJ SMILES CACTVS 3.385 "CCN1C(=O)N(CC)c2ccc(NC(=O)C[CH](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O" CFJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(cc2C(=O)N(C1=O)CC)NC(=O)C[C@H](C)CC(=O)Nc3ccc(c(c3)Cl)C#N" CFJ SMILES "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(cc2C(=O)N(C1=O)CC)NC(=O)CC(C)CC(=O)Nc3ccc(c(c3)Cl)C#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 CFJ "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide" CFJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)-~{N}'-[1,3-diethyl-2,4-bis(oxidanylidene)quinazolin-6-yl]-3-methyl-pentanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CFJ "Create component" 2017-09-21 RCSB CFJ "Initial release" 2018-08-01 RCSB #