data_CF7 # _chem_comp.id CF7 _chem_comp.name "(2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 Cl N6 O5" _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 2018-11-16 _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 565.020 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CF7 _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 6B33 _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 CF7 C5 C1 C 0 1 Y N N -27.415 109.305 0.642 -4.552 0.965 0.105 C5 CF7 1 CF7 C6 C2 C 0 1 Y N N -27.979 108.006 0.495 -3.350 1.518 0.520 C6 CF7 2 CF7 C7 C3 C 0 1 Y N N -29.352 107.799 0.626 -2.214 0.736 0.569 C7 CF7 3 CF7 C8 C4 C 0 1 Y N N -30.170 108.878 0.987 -2.263 -0.607 0.205 C8 CF7 4 CF7 C10 C5 C 0 1 N N N -32.504 109.641 1.381 0.107 -0.812 0.094 C10 CF7 5 CF7 N12 N1 N 0 1 N N N -33.791 109.405 0.987 1.214 -1.577 0.021 N12 CF7 6 CF7 C13 C6 C 0 1 N N N -34.881 110.355 1.273 1.120 -3.045 -0.001 C13 CF7 7 CF7 C17 C7 C 0 1 N N N -34.170 108.365 0.002 2.552 -0.968 -0.047 C17 CF7 8 CF7 C21 C8 C 0 1 Y N N -30.537 110.634 -1.960 6.463 0.582 0.736 C21 CF7 9 CF7 C22 C9 C 0 1 Y N N -30.034 111.940 -1.886 7.108 1.472 1.589 C22 CF7 10 CF7 C24 C10 C 0 1 Y N N -27.813 111.179 -2.514 9.006 1.496 0.119 C24 CF7 11 CF7 C1 C11 C 0 1 N N N -24.539 107.774 1.470 -5.995 3.999 -0.809 C1 CF7 12 CF7 C2 C12 C 0 1 N N N -25.171 108.362 0.192 -5.683 3.136 0.415 C2 CF7 13 CF7 C3 C13 C 0 1 N N N -24.178 108.549 -0.965 -6.727 3.397 1.502 C3 CF7 14 CF7 N4 N2 N 0 1 N N N -26.032 109.552 0.498 -5.715 1.722 0.036 N4 CF7 15 CF7 N9 N3 N 0 1 N N N -31.545 108.764 0.983 -1.100 -1.387 0.262 N9 CF7 16 CF7 O11 O1 O 0 1 N N N -32.245 110.596 2.101 0.197 0.398 0.010 O11 CF7 17 CF7 C14 C14 C 0 1 N N N -35.383 110.850 -0.111 2.071 -3.606 1.061 C14 CF7 18 CF7 O15 O2 O 0 1 N N N -34.530 110.477 -1.227 3.374 -3.050 0.868 O15 CF7 19 CF7 C16 C15 C 0 1 N N R -34.062 109.123 -1.367 3.438 -1.631 1.014 C16 CF7 20 CF7 C18 C16 C 0 1 N N N -32.617 109.227 -1.836 4.864 -1.172 0.849 C18 CF7 21 CF7 O19 O3 O 0 1 N N N -32.114 108.261 -2.380 5.725 -1.967 0.538 O19 CF7 22 CF7 N20 N4 N 0 1 N N N -31.895 110.381 -1.625 5.182 0.123 1.047 N20 CF7 23 CF7 C23 C17 C 0 1 Y N N -28.694 112.216 -2.164 8.370 1.928 1.286 C23 CF7 24 CF7 C25 C18 C 0 1 N N N -26.413 111.369 -2.829 10.320 1.968 -0.200 C25 CF7 25 CF7 N26 N5 N 0 1 N N N -25.295 111.500 -3.079 11.363 2.343 -0.453 N26 CF7 26 CF7 C27 C19 C 0 1 Y N N -28.326 109.864 -2.598 8.352 0.609 -0.743 C27 CF7 27 CF7 CL CL1 CL 0 0 N N N -27.280 108.538 -3.051 9.136 0.068 -2.194 CL CF7 28 CF7 C29 C20 C 0 1 Y N N -29.659 109.604 -2.313 7.089 0.153 -0.429 C29 CF7 29 CF7 C30 C21 C 0 1 Y N N -29.653 110.183 1.055 -3.455 -1.174 -0.211 C30 CF7 30 CF7 C31 C22 C 0 1 Y N N -28.279 110.417 0.924 -4.605 -0.391 -0.264 C31 CF7 31 CF7 C32 C23 C 0 1 N N N -27.701 111.779 1.096 -5.900 -0.944 -0.700 C32 CF7 32 CF7 O33 O4 O 0 1 N N N -28.388 112.754 1.370 -6.000 -2.111 -1.029 O33 CF7 33 CF7 N34 N6 N 0 1 N N N -26.364 111.928 0.944 -6.972 -0.123 -0.725 N34 CF7 34 CF7 C35 C24 C 0 1 N N N -25.896 113.318 1.152 -8.270 -0.649 -1.155 C35 CF7 35 CF7 C36 C25 C 0 1 N N N -25.145 113.968 -0.010 -9.028 -1.190 0.058 C36 CF7 36 CF7 C37 C26 C 0 1 N N N -25.974 114.717 -1.037 -10.340 -0.500 0.436 C37 CF7 37 CF7 C38 C27 C 0 1 N N N -25.144 115.496 -0.009 -10.363 -1.892 -0.199 C38 CF7 38 CF7 C39 C28 C 0 1 N N N -25.541 110.849 0.651 -6.869 1.168 -0.374 C39 CF7 39 CF7 O40 O5 O 0 1 N N N -24.315 111.039 0.533 -7.864 1.865 -0.420 O40 CF7 40 CF7 H1 H1 H 0 1 N N N -27.333 107.168 0.279 -3.303 2.559 0.803 H1 CF7 41 CF7 H2 H2 H 0 1 N N N -29.778 106.822 0.452 -1.280 1.170 0.892 H2 CF7 42 CF7 H3 H3 H 0 1 N N N -34.506 111.200 1.869 0.098 -3.351 0.222 H3 CF7 43 CF7 H4 H4 H 0 1 N N N -35.694 109.853 1.818 1.407 -3.417 -0.985 H4 CF7 44 CF7 H5 H5 H 0 1 N N N -35.196 108.009 0.177 2.980 -1.130 -1.036 H5 CF7 45 CF7 H6 H6 H 0 1 N N N -33.475 107.513 0.039 2.479 0.101 0.151 H6 CF7 46 CF7 H7 H7 H 0 1 N N N -30.695 112.748 -1.609 6.616 1.806 2.491 H7 CF7 47 CF7 H8 H8 H 0 1 N N N -25.310 107.671 2.247 -6.985 3.747 -1.189 H8 CF7 48 CF7 H9 H9 H 0 1 N N N -24.111 106.786 1.246 -5.971 5.052 -0.527 H9 CF7 49 CF7 H10 H10 H 0 1 N N N -23.745 108.445 1.828 -5.250 3.814 -1.584 H10 CF7 50 CF7 H11 H11 H 0 1 N N N -25.867 107.586 -0.158 -4.692 3.389 0.795 H11 CF7 51 CF7 H12 H12 H 0 1 N N N -23.600 107.624 -1.106 -7.717 3.145 1.123 H12 CF7 52 CF7 H13 H13 H 0 1 N N N -24.730 108.780 -1.888 -6.505 2.782 2.375 H13 CF7 53 CF7 H14 H14 H 0 1 N N N -23.493 109.377 -0.730 -6.703 4.450 1.784 H14 CF7 54 CF7 H15 H15 H 0 1 N N N -31.892 107.895 0.630 -1.164 -2.342 0.421 H15 CF7 55 CF7 H16 H16 H 0 1 N N N -35.450 111.948 -0.081 1.706 -3.341 2.054 H16 CF7 56 CF7 H17 H17 H 0 1 N N N -36.383 110.427 -0.286 2.120 -4.691 0.970 H17 CF7 57 CF7 H18 H18 H 0 1 N N N -34.654 108.583 -2.121 3.077 -1.350 2.003 H18 CF7 58 CF7 H19 H19 H 0 1 N N N -32.386 111.132 -1.183 4.521 0.735 1.406 H19 CF7 59 CF7 H20 H20 H 0 1 N N N -28.333 113.232 -2.110 8.869 2.619 1.949 H20 CF7 60 CF7 H21 H21 H 0 1 N N N -30.025 108.589 -2.365 6.582 -0.532 -1.093 H21 CF7 61 CF7 H22 H22 H 0 1 N N N -30.324 111.015 1.210 -3.493 -2.216 -0.494 H22 CF7 62 CF7 H23 H23 H 0 1 N N N -25.226 113.318 2.024 -8.849 0.149 -1.620 H23 CF7 63 CF7 H24 H24 H 0 1 N N N -26.778 113.938 1.368 -8.116 -1.452 -1.876 H24 CF7 64 CF7 H25 H25 H 0 1 N N N -24.233 113.464 -0.364 -8.407 -1.571 0.869 H25 CF7 65 CF7 H26 H26 H 0 1 N N N -25.674 114.712 -2.095 -10.583 -0.427 1.497 H26 CF7 66 CF7 H27 H27 H 0 1 N N N -27.072 114.712 -0.967 -10.663 0.339 -0.179 H27 CF7 67 CF7 H28 H28 H 0 1 N N N -24.247 116.047 -0.328 -10.701 -1.969 -1.232 H28 CF7 68 CF7 H29 H29 H 0 1 N N N -25.645 116.047 0.800 -10.621 -2.734 0.444 H29 CF7 69 # 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 CF7 N26 C25 TRIP N N 1 CF7 CL C27 SING N N 2 CF7 C25 C24 SING N N 3 CF7 C27 C24 DOUB Y N 4 CF7 C27 C29 SING Y N 5 CF7 C24 C23 SING Y N 6 CF7 O19 C18 DOUB N N 7 CF7 C29 C21 DOUB Y N 8 CF7 C23 C22 DOUB Y N 9 CF7 C21 C22 SING Y N 10 CF7 C21 N20 SING N N 11 CF7 C18 N20 SING N N 12 CF7 C18 C16 SING N N 13 CF7 C16 O15 SING N N 14 CF7 C16 C17 SING N N 15 CF7 O15 C14 SING N N 16 CF7 C37 C36 SING N N 17 CF7 C37 C38 SING N N 18 CF7 C3 C2 SING N N 19 CF7 C14 C13 SING N N 20 CF7 C36 C38 SING N N 21 CF7 C36 C35 SING N N 22 CF7 C17 N12 SING N N 23 CF7 C2 N4 SING N N 24 CF7 C2 C1 SING N N 25 CF7 C6 C7 DOUB Y N 26 CF7 C6 C5 SING Y N 27 CF7 N4 C5 SING N N 28 CF7 N4 C39 SING N N 29 CF7 O40 C39 DOUB N N 30 CF7 C7 C8 SING Y N 31 CF7 C5 C31 DOUB Y N 32 CF7 C39 N34 SING N N 33 CF7 C31 C30 SING Y N 34 CF7 C31 C32 SING N N 35 CF7 N34 C32 SING N N 36 CF7 N34 C35 SING N N 37 CF7 N9 C8 SING N N 38 CF7 N9 C10 SING N N 39 CF7 N12 C13 SING N N 40 CF7 N12 C10 SING N N 41 CF7 C8 C30 DOUB Y N 42 CF7 C32 O33 DOUB N N 43 CF7 C10 O11 DOUB N N 44 CF7 C6 H1 SING N N 45 CF7 C7 H2 SING N N 46 CF7 C13 H3 SING N N 47 CF7 C13 H4 SING N N 48 CF7 C17 H5 SING N N 49 CF7 C17 H6 SING N N 50 CF7 C22 H7 SING N N 51 CF7 C1 H8 SING N N 52 CF7 C1 H9 SING N N 53 CF7 C1 H10 SING N N 54 CF7 C2 H11 SING N N 55 CF7 C3 H12 SING N N 56 CF7 C3 H13 SING N N 57 CF7 C3 H14 SING N N 58 CF7 N9 H15 SING N N 59 CF7 C14 H16 SING N N 60 CF7 C14 H17 SING N N 61 CF7 C16 H18 SING N N 62 CF7 N20 H19 SING N N 63 CF7 C23 H20 SING N N 64 CF7 C29 H21 SING N N 65 CF7 C30 H22 SING N N 66 CF7 C35 H23 SING N N 67 CF7 C35 H24 SING N N 68 CF7 C36 H25 SING N N 69 CF7 C37 H26 SING N N 70 CF7 C37 H27 SING N N 71 CF7 C38 H28 SING N N 72 CF7 C38 H29 SING N N 73 # 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 CF7 SMILES ACDLabs 12.01 "c15c(cc(cc1)NC(=O)N2CCOC(C2)C(Nc3ccc(C#N)c(c3)Cl)=O)C(=O)N(CC4CC4)C(N5C(C)C)=O" CF7 InChI InChI 1.03 "InChI=1S/C28H29ClN6O5/c1-16(2)35-23-8-7-19(11-21(23)26(37)34(28(35)39)14-17-3-4-17)32-27(38)33-9-10-40-24(15-33)25(36)31-20-6-5-18(13-30)22(29)12-20/h5-8,11-12,16-17,24H,3-4,9-10,14-15H2,1-2H3,(H,31,36)(H,32,38)/t24-/m1/s1" CF7 InChIKey InChI 1.03 QUTSLTZISBFEOJ-XMMPIXPASA-N CF7 SMILES_CANONICAL CACTVS 3.385 "CC(C)N1C(=O)N(CC2CC2)C(=O)c3cc(NC(=O)N4CCO[C@H](C4)C(=O)Nc5ccc(C#N)c(Cl)c5)ccc13" CF7 SMILES CACTVS 3.385 "CC(C)N1C(=O)N(CC2CC2)C(=O)c3cc(NC(=O)N4CCO[CH](C4)C(=O)Nc5ccc(C#N)c(Cl)c5)ccc13" CF7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N1c2ccc(cc2C(=O)N(C1=O)CC3CC3)NC(=O)N4CCO[C@H](C4)C(=O)Nc5ccc(c(c5)Cl)C#N" CF7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N1c2ccc(cc2C(=O)N(C1=O)CC3CC3)NC(=O)N4CCOC(C4)C(=O)Nc5ccc(c(c5)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 CF7 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide" CF7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N}2-(3-chloranyl-4-cyano-phenyl)-~{N}4-[3-(cyclopropylmethyl)-2,4-bis(oxidanylidene)-1-propan-2-yl-quinazolin-6-yl]morpholine-2,4-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CF7 "Create component" 2017-09-21 RCSB CF7 "Initial release" 2018-11-21 RCSB #