data_PDQ # _chem_comp.id PDQ _chem_comp.name "3-amino-7-{(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl}-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 F N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-01 _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 361.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PDQ _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 3LTN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 PDQ C1 C1 C 0 1 N N N -23.807 49.012 -35.692 -2.777 -1.966 0.147 C1 PDQ 1 PDQ O2 O2 O 0 1 N N N -24.328 47.958 -35.785 -2.835 -3.174 0.273 O2 PDQ 2 PDQ C3 C3 C 0 1 Y N N -23.276 49.742 -37.009 -1.484 -1.288 -0.038 C3 PDQ 3 PDQ C4 C4 C 0 1 Y N N -23.501 49.027 -38.426 -0.284 -1.999 -0.075 C4 PDQ 4 PDQ C6 C6 C 0 1 Y N N -23.046 49.650 -39.607 0.895 -1.329 -0.250 C6 PDQ 5 PDQ F7 F7 F 0 1 N N N -23.226 49.060 -40.828 2.058 -2.015 -0.287 F7 PDQ 6 PDQ C8 C8 C 0 1 Y N N -22.330 51.021 -39.535 0.905 0.060 -0.391 C8 PDQ 7 PDQ C10 C10 C 0 1 Y N N -22.114 51.669 -38.279 -0.283 0.780 -0.355 C10 PDQ 8 PDQ C12 C12 C 0 1 Y N N -22.649 50.950 -36.915 -1.481 0.112 -0.179 C12 PDQ 9 PDQ N13 N13 N 0 1 N N N -22.474 51.587 -35.441 -2.692 0.791 -0.138 N13 PDQ 10 PDQ C15 C15 C 0 1 N N N -22.967 50.899 -34.241 -3.845 0.122 0.034 C15 PDQ 11 PDQ O16 O16 O 0 1 N N N -22.847 51.397 -33.176 -4.885 0.751 0.065 O16 PDQ 12 PDQ N17 N17 N 0 1 N N N -23.620 49.638 -34.381 -3.898 -1.213 0.167 N17 PDQ 13 PDQ C18 C18 C 0 1 N N N -21.677 52.798 -35.408 -2.713 2.248 -0.283 C18 PDQ 14 PDQ C20 C20 C 0 1 N N N -20.164 52.527 -35.344 -2.639 3.086 0.995 C20 PDQ 15 PDQ C23 C23 C 0 1 N N N -20.879 53.087 -34.121 -3.954 2.990 0.218 C23 PDQ 16 PDQ N26 N26 N 0 1 N N N -24.080 48.956 -33.216 -5.110 -1.821 0.332 N26 PDQ 17 PDQ C29 C29 C 0 1 N N N -21.420 53.026 -38.270 -0.266 2.279 -0.508 C29 PDQ 18 PDQ N33 N33 N 0 1 N N N -21.807 51.601 -40.792 2.113 0.729 -0.567 N33 PDQ 19 PDQ C34 C34 C 0 1 N N N -20.493 51.219 -41.386 3.015 0.501 0.577 C34 PDQ 20 PDQ C37 C37 C 0 1 N N R -20.366 52.021 -42.563 4.322 -0.097 0.017 C37 PDQ 21 PDQ C39 C39 C 0 1 N N N -21.648 52.494 -42.941 4.305 0.352 -1.467 C39 PDQ 22 PDQ C42 C42 C 0 1 N N N -22.462 52.574 -41.677 2.794 0.277 -1.799 C42 PDQ 23 PDQ C45 C45 C 0 1 N N S -19.417 53.076 -42.330 5.537 0.483 0.744 C45 PDQ 24 PDQ C47 C47 C 0 1 N N N -19.164 53.857 -43.607 6.816 -0.129 0.168 C47 PDQ 25 PDQ N51 N51 N 0 1 N N N -18.173 52.500 -41.883 5.447 0.169 2.176 N51 PDQ 26 PDQ H4 H4 H 0 1 N N N -24.000 48.070 -38.476 -0.286 -3.073 0.033 H4 PDQ 27 PDQ H18 H18 H 0 1 N N N -22.365 53.394 -36.025 -2.217 2.640 -1.171 H18 PDQ 28 PDQ H20 H20 H 0 1 N N N -19.597 51.594 -35.477 -2.575 2.553 1.944 H20 PDQ 29 PDQ H20A H20A H 0 0 N N N -19.337 52.938 -35.941 -2.095 4.029 0.948 H20A PDQ 30 PDQ H23 H23 H 0 1 N N N -20.726 54.025 -33.566 -4.274 3.870 -0.340 H23 PDQ 31 PDQ H23A H23A H 0 0 N N N -20.986 52.682 -33.104 -4.754 2.394 0.655 H23A PDQ 32 PDQ HN26 HN26 H 0 0 N N N -23.881 49.508 -32.406 -5.003 -2.821 0.424 HN26 PDQ 33 PDQ HN2A HN2A H 0 0 N N N -25.067 48.808 -33.284 -5.603 -1.437 1.124 HN2A PDQ 34 PDQ H29 H29 H 0 1 N N N -22.172 53.823 -38.365 -0.636 2.548 -1.498 H29 PDQ 35 PDQ H29A H29A H 0 0 N N N -20.871 53.151 -37.325 -0.903 2.729 0.253 H29A PDQ 36 PDQ H29B H29B H 0 0 N N N -20.716 53.083 -39.113 0.755 2.645 -0.391 H29B PDQ 37 PDQ H34 H34 H 0 1 N N N -19.671 51.420 -40.683 3.224 1.447 1.078 H34 PDQ 38 PDQ H34A H34A H 0 0 N N N -20.472 50.148 -41.636 2.557 -0.198 1.277 H34A PDQ 39 PDQ H37 H37 H 0 1 N N N -19.976 51.428 -43.404 4.311 -1.185 0.091 H37 PDQ 40 PDQ H39 H39 H 0 1 N N N -21.570 53.485 -43.412 4.677 1.372 -1.571 H39 PDQ 41 PDQ H39A H39A H 0 0 N N N -22.117 51.804 -43.658 4.876 -0.336 -2.091 H39A PDQ 42 PDQ H42 H42 H 0 1 N N N -23.515 52.313 -41.857 2.508 -0.748 -2.037 H42 PDQ 43 PDQ H42A H42A H 0 0 N N N -22.445 53.587 -41.248 2.554 0.940 -2.630 H42A PDQ 44 PDQ H45 H45 H 0 1 N N N -19.823 53.757 -41.567 5.559 1.564 0.609 H45 PDQ 45 PDQ H47 H47 H 0 1 N N N -18.437 54.658 -43.409 6.883 0.104 -0.895 H47 PDQ 46 PDQ H47A H47A H 0 0 N N N -18.764 53.181 -44.377 7.682 0.285 0.685 H47A PDQ 47 PDQ H47B H47B H 0 0 N N N -20.108 54.298 -43.960 6.794 -1.210 0.302 H47B PDQ 48 PDQ HN51 HN51 H 0 0 N N N -17.508 53.228 -41.719 5.425 -0.828 2.327 HN51 PDQ 49 PDQ HN5A HN5A H 0 0 N N N -18.327 51.992 -41.036 6.205 0.596 2.688 HN5A PDQ 50 # 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 PDQ C1 O2 DOUB N N 1 PDQ C1 C3 SING N N 2 PDQ C1 N17 SING N N 3 PDQ C3 C4 DOUB Y N 4 PDQ C3 C12 SING Y N 5 PDQ C4 C6 SING Y N 6 PDQ C4 H4 SING N N 7 PDQ C6 F7 SING N N 8 PDQ C6 C8 DOUB Y N 9 PDQ C8 C10 SING Y N 10 PDQ C8 N33 SING N N 11 PDQ C10 C12 DOUB Y N 12 PDQ C10 C29 SING N N 13 PDQ C12 N13 SING N N 14 PDQ N13 C15 SING N N 15 PDQ N13 C18 SING N N 16 PDQ C15 O16 DOUB N N 17 PDQ C15 N17 SING N N 18 PDQ N17 N26 SING N N 19 PDQ C18 C20 SING N N 20 PDQ C18 C23 SING N N 21 PDQ C18 H18 SING N N 22 PDQ C20 C23 SING N N 23 PDQ C20 H20 SING N N 24 PDQ C20 H20A SING N N 25 PDQ C23 H23 SING N N 26 PDQ C23 H23A SING N N 27 PDQ N26 HN26 SING N N 28 PDQ N26 HN2A SING N N 29 PDQ C29 H29 SING N N 30 PDQ C29 H29A SING N N 31 PDQ C29 H29B SING N N 32 PDQ N33 C34 SING N N 33 PDQ N33 C42 SING N N 34 PDQ C34 C37 SING N N 35 PDQ C34 H34 SING N N 36 PDQ C34 H34A SING N N 37 PDQ C37 C39 SING N N 38 PDQ C37 C45 SING N N 39 PDQ C37 H37 SING N N 40 PDQ C39 C42 SING N N 41 PDQ C39 H39 SING N N 42 PDQ C39 H39A SING N N 43 PDQ C42 H42 SING N N 44 PDQ C42 H42A SING N N 45 PDQ C45 C47 SING N N 46 PDQ C45 N51 SING N N 47 PDQ C45 H45 SING N N 48 PDQ C47 H47 SING N N 49 PDQ C47 H47A SING N N 50 PDQ C47 H47B SING N N 51 PDQ N51 HN51 SING N N 52 PDQ N51 HN5A SING N N 53 # 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 PDQ SMILES ACDLabs 12.01 "O=C2c1cc(F)c(c(c1N(C(=O)N2N)C3CC3)C)N4CCC(C(N)C)C4" PDQ SMILES_CANONICAL CACTVS 3.370 "C[C@H](N)[C@@H]1CCN(C1)c2c(C)c3N(C4CC4)C(=O)N(N)C(=O)c3cc2F" PDQ SMILES CACTVS 3.370 "C[CH](N)[CH]1CCN(C1)c2c(C)c3N(C4CC4)C(=O)N(N)C(=O)c3cc2F" PDQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c2c(cc(c1N3CC[C@H](C3)[C@H](C)N)F)C(=O)N(C(=O)N2C4CC4)N" PDQ SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c2c(cc(c1N3CCC(C3)C(C)N)F)C(=O)N(C(=O)N2C4CC4)N" PDQ InChI InChI 1.03 "InChI=1S/C18H24FN5O2/c1-9-15-13(17(25)24(21)18(26)23(15)12-3-4-12)7-14(19)16(9)22-6-5-11(8-22)10(2)20/h7,10-12H,3-6,8,20-21H2,1-2H3/t10-,11+/m0/s1" PDQ InChIKey InChI 1.03 SMONLCFJGCJROJ-WDEREUQCSA-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 PDQ "SYSTEMATIC NAME" ACDLabs 12.01 "3-amino-7-{(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl}-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-dione" PDQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-azanyl-7-[(3R)-3-[(1S)-1-azanylethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-quinazoline-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PDQ "Create component" 2010-03-01 PDBJ PDQ "Modify descriptor" 2011-06-04 RCSB #