data_FFV # _chem_comp.id FFV _chem_comp.name "N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 Cl F N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-29 _chem_comp.pdbx_modified_date 2019-02-01 _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 356.824 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FFV _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 6CUP _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 FFV N1 N1 N 0 1 Y N N 34.858 29.389 22.902 -1.475 0.641 0.056 N1 FFV 1 FFV N3 N2 N 0 1 Y N N 35.429 27.665 21.217 0.414 -0.662 -0.325 N3 FFV 2 FFV C4 C1 C 0 1 Y N N 32.658 29.967 20.856 2.019 1.528 -0.186 C4 FFV 3 FFV C5 C2 C 0 1 Y N N 32.634 30.886 21.927 2.763 2.499 -0.843 C5 FFV 4 FFV C6 C3 C 0 1 Y N N 31.857 32.015 21.852 4.138 2.384 -0.915 C6 FFV 5 FFV C7 C4 C 0 1 Y N N 31.084 32.235 20.715 4.774 1.301 -0.332 C7 FFV 6 FFV C8 C5 C 0 1 Y N N 31.088 31.323 19.668 4.034 0.331 0.324 C8 FFV 7 FFV C10 C6 C 0 1 Y N N 36.605 27.451 21.870 -0.317 -1.786 -0.347 C10 FFV 8 FFV C13 C7 C 0 1 Y N N 39.066 26.947 23.067 -1.901 -4.062 -0.377 C13 FFV 9 FFV C15 C8 C 0 1 Y N N 36.983 28.156 23.038 -1.718 -1.692 -0.155 C15 FFV 10 FFV C17 C9 C 0 1 N N N 33.353 30.897 26.898 -6.446 2.397 0.176 C17 FFV 11 FFV N N3 N 0 1 N N N 36.309 29.834 24.699 -3.640 -0.257 0.244 N FFV 12 FFV C C10 C 0 1 N N N 36.144 31.861 26.146 -4.102 1.445 1.939 C FFV 13 FFV C1 C11 C 0 1 N N R 35.393 30.842 25.286 -4.204 1.078 0.457 C1 FFV 14 FFV C11 C12 C 0 1 Y N N 37.478 26.477 21.301 0.264 -3.044 -0.553 C11 FFV 15 FFV C12 C13 C 0 1 Y N N 38.681 26.241 21.897 -0.525 -4.157 -0.566 C12 FFV 16 FFV C14 C14 C 0 1 Y N N 38.236 27.884 23.627 -2.498 -2.852 -0.174 C14 FFV 17 FFV C16 C15 C 0 1 N N N 34.432 30.096 26.195 -5.674 1.084 0.031 C16 FFV 18 FFV C18 C16 C 0 1 N N N 32.994 29.983 25.750 -6.046 1.896 -1.213 C18 FFV 19 FFV C2 C17 C 0 1 Y N N 36.034 29.137 23.541 -2.283 -0.409 0.052 C2 FFV 20 FFV C3 C18 C 0 1 Y N N 34.636 28.633 21.745 -0.164 0.507 -0.128 C3 FFV 21 FFV C9 C19 C 0 1 Y N N 31.858 30.186 19.723 2.659 0.445 0.403 C9 FFV 22 FFV F F1 F 0 1 N N N 30.344 33.302 20.655 6.119 1.191 -0.403 F FFV 23 FFV N2 N4 N 0 1 N N N 33.596 28.923 20.861 0.626 1.643 -0.113 N2 FFV 24 FFV CL CL1 CL 0 0 N N N 30.122 31.615 18.283 4.835 -1.022 1.060 CL FFV 25 FFV H1 H1 H 0 1 N N N 33.229 30.700 22.809 2.268 3.343 -1.299 H1 FFV 26 FFV H2 H2 H 0 1 N N N 31.845 32.725 22.666 4.717 3.139 -1.426 H2 FFV 27 FFV H3 H3 H 0 1 N N N 40.024 26.744 23.522 -2.503 -4.958 -0.392 H3 FFV 28 FFV H4 H4 H 0 1 N N N 33.305 31.988 26.769 -7.499 2.333 0.450 H4 FFV 29 FFV H5 H5 H 0 1 N N N 33.054 30.636 27.924 -5.908 3.256 0.576 H5 FFV 30 FFV H6 H6 H 0 1 N N N 36.445 29.142 25.408 -4.220 -1.034 0.238 H6 FFV 31 FFV H7 H7 H 0 1 N N N 35.430 32.588 26.561 -4.655 0.718 2.532 H7 FFV 32 FFV H8 H8 H 0 1 N N N 36.656 31.340 26.968 -3.055 1.441 2.242 H8 FFV 33 FFV H9 H9 H 0 1 N N N 36.885 32.387 25.527 -4.522 2.438 2.097 H9 FFV 34 FFV H10 H10 H 0 1 N N N 34.834 31.362 24.494 -3.651 1.806 -0.137 H10 FFV 35 FFV H11 H11 H 0 1 N N N 37.190 25.935 20.412 1.330 -3.133 -0.701 H11 FFV 36 FFV H12 H12 H 0 1 N N N 39.350 25.507 21.473 -0.075 -5.126 -0.724 H12 FFV 37 FFV H13 H13 H 0 1 N N N 38.541 28.413 24.518 -3.567 -2.791 -0.029 H13 FFV 38 FFV H14 H14 H 0 1 N N N 34.846 29.239 26.748 -6.219 0.157 0.208 H14 FFV 39 FFV H15 H15 H 0 1 N N N 32.683 30.410 24.785 -6.835 1.503 -1.853 H15 FFV 40 FFV H16 H16 H 0 1 N N N 32.431 29.057 25.940 -5.243 2.425 -1.727 H16 FFV 41 FFV H17 H17 H 0 1 N N N 31.848 29.475 18.910 2.082 -0.311 0.914 H17 FFV 42 FFV H18 H18 H 0 1 N N N 33.503 28.278 20.103 0.215 2.520 -0.051 H18 FFV 43 # 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 FFV CL C8 SING N N 1 FFV C8 C9 DOUB Y N 2 FFV C8 C7 SING Y N 3 FFV C9 C4 SING Y N 4 FFV F C7 SING N N 5 FFV C7 C6 DOUB Y N 6 FFV C4 N2 SING N N 7 FFV C4 C5 DOUB Y N 8 FFV N2 C3 SING N N 9 FFV N3 C3 DOUB Y N 10 FFV N3 C10 SING Y N 11 FFV C11 C10 DOUB Y N 12 FFV C11 C12 SING Y N 13 FFV C3 N1 SING Y N 14 FFV C6 C5 SING Y N 15 FFV C10 C15 SING Y N 16 FFV C12 C13 DOUB Y N 17 FFV N1 C2 DOUB Y N 18 FFV C15 C2 SING Y N 19 FFV C15 C14 DOUB Y N 20 FFV C13 C14 SING Y N 21 FFV C2 N SING N N 22 FFV N C1 SING N N 23 FFV C1 C SING N N 24 FFV C1 C16 SING N N 25 FFV C18 C16 SING N N 26 FFV C18 C17 SING N N 27 FFV C16 C17 SING N N 28 FFV C5 H1 SING N N 29 FFV C6 H2 SING N N 30 FFV C13 H3 SING N N 31 FFV C17 H4 SING N N 32 FFV C17 H5 SING N N 33 FFV N H6 SING N N 34 FFV C H7 SING N N 35 FFV C H8 SING N N 36 FFV C H9 SING N N 37 FFV C1 H10 SING N N 38 FFV C11 H11 SING N N 39 FFV C12 H12 SING N N 40 FFV C14 H13 SING N N 41 FFV C16 H14 SING N N 42 FFV C18 H15 SING N N 43 FFV C18 H16 SING N N 44 FFV C9 H17 SING N N 45 FFV N2 H18 SING N N 46 # 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 FFV SMILES ACDLabs 12.01 "n1c(c3c(nc1Nc2ccc(c(c2)Cl)F)cccc3)NC(C)C4CC4" FFV InChI InChI 1.03 "InChI=1S/C19H18ClFN4/c1-11(12-6-7-12)22-18-14-4-2-3-5-17(14)24-19(25-18)23-13-8-9-16(21)15(20)10-13/h2-5,8-12H,6-7H2,1H3,(H2,22,23,24,25)/t11-/m1/s1" FFV InChIKey InChI 1.03 LSMKBOZJAWCJNL-LLVKDONJSA-N FFV SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc3ccccc13)C4CC4" FFV SMILES CACTVS 3.385 "C[CH](Nc1nc(Nc2ccc(F)c(Cl)c2)nc3ccccc13)C4CC4" FFV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C1CC1)Nc2c3ccccc3nc(n2)Nc4ccc(c(c4)Cl)F" FFV SMILES "OpenEye OEToolkits" 2.0.6 "CC(C1CC1)Nc2c3ccccc3nc(n2)Nc4ccc(c(c4)Cl)F" # 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 FFV "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine" FFV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}2-(3-chloranyl-4-fluoranyl-phenyl)-~{N}4-[(1~{R})-1-cyclopropylethyl]quinazoline-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FFV "Create component" 2018-03-29 RCSB FFV "Initial release" 2019-02-06 RCSB #