data_UNN # _chem_comp.id UNN _chem_comp.name "(6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-ETHYL)-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 F2 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 375.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UNN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5STD _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 UNN C1 C1 C 0 1 Y N N 27.447 12.303 30.588 -0.417 0.903 -2.809 C1 UNN 1 UNN C2 C2 C 0 1 Y N N 26.687 12.236 29.383 -0.798 0.955 -4.118 C2 UNN 2 UNN C3 C3 C 0 1 Y N N 25.310 12.615 29.383 -0.135 0.199 -5.087 C3 UNN 3 UNN C4 C4 C 0 1 Y N N 24.675 13.037 30.590 0.909 -0.611 -4.751 C4 UNN 4 UNN C5 C5 C 0 1 Y N N 25.427 13.094 31.809 1.325 -0.687 -3.415 C5 UNN 5 UNN N6 N6 N 0 1 Y N N 24.830 13.431 32.986 2.346 -1.468 -3.033 N6 UNN 6 UNN C7 C7 C 0 1 Y N N 25.553 13.499 34.120 2.712 -1.517 -1.774 C7 UNN 7 UNN N8 N8 N 0 1 Y N N 26.882 13.242 34.178 2.113 -0.817 -0.824 N8 UNN 8 UNN C9 C9 C 0 1 Y N N 27.581 12.876 33.068 1.093 -0.013 -1.092 C9 UNN 9 UNN C10 C10 C 0 1 Y N N 26.809 12.757 31.821 0.648 0.076 -2.433 C10 UNN 10 UNN N11 N11 N 0 1 N N N 29.032 12.686 33.015 0.478 0.710 -0.092 N11 UNN 11 UNN C12 C12 C 0 1 N N S 29.882 11.869 33.909 0.951 0.597 1.289 C12 UNN 12 UNN C13 C13 C 0 1 Y N N 30.242 9.824 35.509 -1.338 -0.123 1.909 C13 UNN 13 UNN C14 C14 C 0 1 N N N 29.241 10.666 34.697 -0.217 0.825 2.248 C14 UNN 14 UNN C15 C15 C 0 1 Y N N 31.185 8.990 34.868 -1.088 -1.478 1.800 C15 UNN 15 UNN C16 C16 C 0 1 Y N N 32.073 8.187 35.626 -2.116 -2.348 1.488 C16 UNN 16 UNN C17 C17 C 0 1 Y N N 32.027 8.213 37.039 -3.395 -1.862 1.286 C17 UNN 17 UNN C18 C18 C 0 1 Y N N 31.097 9.041 37.685 -3.645 -0.507 1.396 C18 UNN 18 UNN C19 C19 C 0 1 Y N N 30.209 9.842 36.928 -2.618 0.361 1.712 C19 UNN 19 UNN C20 C20 C 0 1 Y N N 28.252 9.779 33.913 0.237 0.578 3.664 C20 UNN 20 UNN C21 C21 C 0 1 Y N N 28.560 9.273 32.637 0.011 1.531 4.639 C21 UNN 21 UNN C22 C22 C 0 1 Y N N 27.628 8.485 31.943 0.429 1.304 5.937 C22 UNN 22 UNN C23 C23 C 0 1 Y N N 26.377 8.194 32.514 1.073 0.124 6.260 C23 UNN 23 UNN C24 C24 C 0 1 Y N N 26.054 8.688 33.777 1.299 -0.828 5.284 C24 UNN 24 UNN C25 C25 C 0 1 Y N N 26.985 9.472 34.471 0.877 -0.603 3.987 C25 UNN 25 UNN F28 F28 F 0 1 N N N 27.260 11.773 28.293 -1.829 1.749 -4.481 F28 UNN 26 UNN F29 F29 F 0 1 N N N 24.619 12.602 28.273 -0.535 0.271 -6.376 F29 UNN 27 UNN C31 C31 C 0 1 N N N 30.639 12.854 34.822 2.034 1.647 1.545 C31 UNN 28 UNN H1 H1 H 0 1 N N N 28.509 12.008 30.566 -0.936 1.491 -2.067 H1 UNN 29 UNN H4 H4 H 0 1 N N N 23.608 13.317 30.580 1.413 -1.191 -5.510 H4 UNN 30 UNN H7 H7 H 0 1 N N N 25.029 13.779 35.049 3.538 -2.156 -1.501 H7 UNN 31 UNN HN HN H 0 1 N N N 29.433 13.623 33.035 -0.266 1.293 -0.304 HN UNN 32 UNN H12 H12 H 0 1 N N N 30.554 11.283 33.239 1.365 -0.398 1.451 H12 UNN 33 UNN H14 H14 H 0 1 N N N 28.605 11.212 35.432 -0.569 1.852 2.154 H14 UNN 34 UNN H15 H15 H 0 1 N N N 31.228 8.965 33.766 -0.089 -1.857 1.958 H15 UNN 35 UNN H16 H16 H 0 1 N N N 32.803 7.538 35.113 -1.920 -3.406 1.402 H16 UNN 36 UNN H17 H17 H 0 1 N N N 32.714 7.589 37.635 -4.198 -2.542 1.042 H17 UNN 37 UNN H18 H18 H 0 1 N N N 31.064 9.062 38.787 -4.644 -0.128 1.237 H18 UNN 38 UNN H19 H19 H 0 1 N N N 29.482 10.487 37.449 -2.813 1.420 1.798 H19 UNN 39 UNN H21 H21 H 0 1 N N N 29.538 9.495 32.178 -0.492 2.452 4.387 H21 UNN 40 UNN H22 H22 H 0 1 N N N 27.880 8.092 30.943 0.252 2.049 6.699 H22 UNN 41 UNN H23 H23 H 0 1 N N N 25.645 7.574 31.968 1.400 -0.052 7.274 H23 UNN 42 UNN H24 H24 H 0 1 N N N 25.071 8.460 34.223 1.803 -1.750 5.536 H24 UNN 43 UNN H25 H25 H 0 1 N N N 26.716 9.852 35.470 1.054 -1.348 3.225 H25 UNN 44 UNN H311 1H31 H 0 0 N N N 31.279 12.238 35.495 1.631 2.640 1.344 H311 UNN 45 UNN H312 2H31 H 0 0 N N N 31.210 13.627 34.257 2.357 1.590 2.584 H312 UNN 46 UNN H313 3H31 H 0 0 N N N 29.964 13.551 35.371 2.884 1.460 0.889 H313 UNN 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 UNN C1 C2 DOUB Y N 1 UNN C1 C10 SING Y N 2 UNN C1 H1 SING N N 3 UNN C2 C3 SING Y N 4 UNN C2 F28 SING N N 5 UNN C3 C4 DOUB Y N 6 UNN C3 F29 SING N N 7 UNN C4 C5 SING Y N 8 UNN C4 H4 SING N N 9 UNN C5 N6 DOUB Y N 10 UNN C5 C10 SING Y N 11 UNN N6 C7 SING Y N 12 UNN C7 N8 DOUB Y N 13 UNN C7 H7 SING N N 14 UNN N8 C9 SING Y N 15 UNN C9 C10 DOUB Y N 16 UNN C9 N11 SING N N 17 UNN N11 C12 SING N N 18 UNN N11 HN SING N N 19 UNN C12 C14 SING N N 20 UNN C12 C31 SING N N 21 UNN C12 H12 SING N N 22 UNN C13 C14 SING N N 23 UNN C13 C15 DOUB Y N 24 UNN C13 C19 SING Y N 25 UNN C14 C20 SING N N 26 UNN C14 H14 SING N N 27 UNN C15 C16 SING Y N 28 UNN C15 H15 SING N N 29 UNN C16 C17 DOUB Y N 30 UNN C16 H16 SING N N 31 UNN C17 C18 SING Y N 32 UNN C17 H17 SING N N 33 UNN C18 C19 DOUB Y N 34 UNN C18 H18 SING N N 35 UNN C19 H19 SING N N 36 UNN C20 C21 DOUB Y N 37 UNN C20 C25 SING Y N 38 UNN C21 C22 SING Y N 39 UNN C21 H21 SING N N 40 UNN C22 C23 DOUB Y N 41 UNN C22 H22 SING N N 42 UNN C23 C24 SING Y N 43 UNN C23 H23 SING N N 44 UNN C24 C25 DOUB Y N 45 UNN C24 H24 SING N N 46 UNN C25 H25 SING N N 47 UNN C31 H311 SING N N 48 UNN C31 H312 SING N N 49 UNN C31 H313 SING N N 50 # 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 UNN SMILES ACDLabs 10.04 "Fc4cc1c(ncnc1NC(C)C(c2ccccc2)c3ccccc3)cc4F" UNN SMILES_CANONICAL CACTVS 3.341 "C[C@H](Nc1ncnc2cc(F)c(F)cc12)C(c3ccccc3)c4ccccc4" UNN SMILES CACTVS 3.341 "C[CH](Nc1ncnc2cc(F)c(F)cc12)C(c3ccccc3)c4ccccc4" UNN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(c1ccccc1)c2ccccc2)Nc3c4cc(c(cc4ncn3)F)F" UNN SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(c1ccccc1)c2ccccc2)Nc3c4cc(c(cc4ncn3)F)F" UNN InChI InChI 1.03 "InChI=1S/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1" UNN InChIKey InChI 1.03 WVGZKPGUHOZIJQ-HNNXBMFYSA-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 UNN "SYSTEMATIC NAME" ACDLabs 10.04 "6,7-difluoro-N-[(1S)-1-methyl-2,2-diphenylethyl]quinazolin-4-amine" UNN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-1,1-diphenylpropan-2-yl]-6,7-difluoro-quinazolin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UNN "Create component" 1999-07-08 RCSB UNN "Modify descriptor" 2011-06-04 RCSB #