data_40L # _chem_comp.id 40L _chem_comp.name "5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 F N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-05 _chem_comp.pdbx_modified_date 2015-01-30 _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 415.423 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40L _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 4XE0 _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 40L C13 C1 C 0 1 Y N N -3.099 -14.188 23.645 -1.564 -2.985 0.837 C13 40L 1 40L C15 C2 C 0 1 Y N N -2.789 -16.366 24.600 -0.710 -4.739 -0.552 C15 40L 2 40L C17 C3 C 0 1 Y N N -4.508 -16.030 22.951 -0.868 -2.510 -1.414 C17 40L 3 40L C20 C4 C 0 1 N N N -7.597 -14.541 23.599 0.694 -0.687 2.226 C20 40L 4 40L C21 C5 C 0 1 N N N -8.769 -14.338 22.651 2.055 -1.325 2.511 C21 40L 5 40L C24 C6 C 0 1 Y N N -7.042 -9.992 25.228 3.823 1.243 -0.275 C24 40L 6 40L C01 C7 C 0 1 Y N N -4.998 -11.285 17.788 -4.797 2.973 -0.161 C01 40L 7 40L C02 C8 C 0 1 Y N N -6.165 -10.673 18.233 -3.786 3.798 0.309 C02 40L 8 40L C03 C9 C 0 1 Y N N -6.667 -10.993 19.500 -2.530 3.297 0.576 C03 40L 9 40L C04 C10 C 0 1 Y N N -6.011 -11.918 20.327 -2.268 1.942 0.373 C04 40L 10 40L C05 C11 C 0 1 Y N N -4.859 -12.538 19.872 -3.298 1.101 -0.106 C05 40L 11 40L C06 C12 C 0 1 Y N N -4.364 -12.221 18.604 -4.563 1.627 -0.370 C06 40L 12 40L F07 F1 F 0 1 N N N -3.247 -12.816 18.173 -5.551 0.828 -0.828 F07 40L 13 40L N08 N1 N 0 1 N N N -6.527 -12.203 21.584 -1.046 1.409 0.623 N08 40L 14 40L C09 C13 C 0 1 N N N -4.194 -13.521 20.763 -2.990 -0.321 -0.309 C09 40L 15 40L O10 O1 O 0 1 N N N -3.175 -14.067 20.402 -3.833 -1.098 -0.720 O10 40L 16 40L N11 N2 N 0 1 N N N -4.807 -13.757 21.995 -1.733 -0.733 -0.024 N11 40L 17 40L C12 C14 C 0 1 Y N N -4.155 -14.676 22.870 -1.387 -2.079 -0.201 C12 40L 18 40L C14 C15 C 0 1 Y N N -2.408 -15.030 24.511 -1.223 -4.311 0.659 C14 40L 19 40L C16 C16 C 0 1 Y N N -3.827 -16.871 23.824 -0.538 -3.840 -1.589 C16 40L 20 40L C18 C17 C 0 1 N N N -5.962 -13.073 22.348 -0.802 0.148 0.433 C18 40L 21 40L C19 C18 C 0 1 N N S -6.612 -13.356 23.712 0.582 -0.367 0.734 C19 40L 22 40L N22 N3 N 0 1 N N N -7.255 -12.107 24.110 1.571 0.654 0.379 N22 40L 23 40L C23 C19 C 0 1 Y N N -6.477 -11.165 24.728 2.868 0.283 0.066 C23 40L 24 40L C25 C20 C 0 1 Y N N -6.203 -9.086 25.837 5.127 0.818 -0.578 C25 40L 25 40L N26 N4 N 0 1 Y N N -4.869 -9.182 26.014 5.402 -0.490 -0.532 N26 40L 26 40L C27 C21 C 0 1 Y N N -4.411 -10.346 25.500 4.469 -1.358 -0.210 C27 40L 27 40L N28 N5 N 0 1 Y N N -5.119 -11.325 24.875 3.233 -0.996 0.085 N28 40L 28 40L N29 N6 N 0 1 Y N N -8.341 -9.540 25.230 3.830 2.616 -0.401 N29 40L 29 40L C30 C22 C 0 1 Y N N -8.275 -8.386 25.844 5.082 2.978 -0.761 C30 40L 30 40L N31 N7 N 0 1 Y N N -7.013 -8.065 26.229 5.841 1.923 -0.864 N31 40L 31 40L H1 H1 H 0 1 N N N -2.817 -13.148 23.571 -1.964 -2.652 1.783 H1 40L 32 40L H2 H2 H 0 1 N N N -2.270 -17.022 25.283 -0.444 -5.776 -0.688 H2 40L 33 40L H3 H3 H 0 1 N N N -5.307 -16.419 22.337 -0.733 -1.809 -2.224 H3 40L 34 40L H4 H4 H 0 1 N N N -8.004 -14.739 24.602 -0.099 -1.380 2.509 H4 40L 35 40L H5 H5 H 0 1 N N N -7.031 -15.419 23.253 0.596 0.233 2.803 H5 40L 36 40L H6 H6 H 0 1 N N N -9.400 -15.239 22.650 2.153 -2.244 1.934 H6 40L 37 40L H7 H7 H 0 1 N N N -9.363 -13.474 22.983 2.847 -0.632 2.227 H7 40L 38 40L H8 H8 H 0 1 N N N -8.391 -14.154 21.635 2.134 -1.553 3.574 H8 40L 39 40L H9 H9 H 0 1 N N N -4.587 -11.038 16.820 -5.775 3.384 -0.360 H9 40L 40 40L H10 H10 H 0 1 N N N -6.679 -9.958 17.607 -3.986 4.848 0.468 H10 40L 41 40L H11 H11 H 0 1 N N N -7.574 -10.520 19.847 -1.752 3.951 0.941 H11 40L 42 40L H12 H12 H 0 1 N N N -1.589 -14.653 25.105 -1.356 -5.015 1.467 H12 40L 43 40L H13 H13 H 0 1 N N N -4.103 -17.912 23.899 -0.145 -4.178 -2.536 H13 40L 44 40L H14 H14 H 0 1 N N N -5.824 -13.618 24.434 0.768 -1.270 0.154 H14 40L 45 40L H15 H15 H 0 1 N N N -7.633 -11.688 23.284 1.317 1.590 0.362 H15 40L 46 40L H16 H16 H 0 1 N N N -3.350 -10.520 25.598 4.723 -2.407 -0.182 H16 40L 47 40L H17 H17 H 0 1 N N N -9.149 -9.989 24.850 3.078 3.211 -0.257 H17 40L 48 40L H18 H18 H 0 1 N N N -9.133 -7.756 26.025 5.406 3.993 -0.937 H18 40L 49 # 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 40L C01 C02 DOUB Y N 1 40L C01 C06 SING Y N 2 40L F07 C06 SING N N 3 40L C02 C03 SING Y N 4 40L C06 C05 DOUB Y N 5 40L C03 C04 DOUB Y N 6 40L C05 C04 SING Y N 7 40L C05 C09 SING N N 8 40L C04 N08 SING N N 9 40L O10 C09 DOUB N N 10 40L C09 N11 SING N N 11 40L N08 C18 DOUB N N 12 40L N11 C18 SING N N 13 40L N11 C12 SING N N 14 40L C18 C19 SING N N 15 40L C21 C20 SING N N 16 40L C12 C17 DOUB Y N 17 40L C12 C13 SING Y N 18 40L C17 C16 SING Y N 19 40L C20 C19 SING N N 20 40L C13 C14 DOUB Y N 21 40L C19 N22 SING N N 22 40L C16 C15 DOUB Y N 23 40L N22 C23 SING N N 24 40L C14 C15 SING Y N 25 40L C23 N28 DOUB Y N 26 40L C23 C24 SING Y N 27 40L N28 C27 SING Y N 28 40L C24 N29 SING Y N 29 40L C24 C25 DOUB Y N 30 40L N29 C30 SING Y N 31 40L C27 N26 DOUB Y N 32 40L C25 N26 SING Y N 33 40L C25 N31 SING Y N 34 40L C30 N31 DOUB Y N 35 40L C13 H1 SING N N 36 40L C15 H2 SING N N 37 40L C17 H3 SING N N 38 40L C20 H4 SING N N 39 40L C20 H5 SING N N 40 40L C21 H6 SING N N 41 40L C21 H7 SING N N 42 40L C21 H8 SING N N 43 40L C01 H9 SING N N 44 40L C02 H10 SING N N 45 40L C03 H11 SING N N 46 40L C14 H12 SING N N 47 40L C16 H13 SING N N 48 40L C19 H14 SING N N 49 40L N22 H15 SING N N 50 40L C27 H16 SING N N 51 40L N29 H17 SING N N 52 40L C30 H18 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 40L SMILES ACDLabs 12.01 "Fc1cccc2N=C(N(C(=O)c12)c3ccccc3)C(Nc5ncnc4ncnc45)CC" 40L InChI InChI 1.03 "InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1" 40L InChIKey InChI 1.03 IFSDAJWBUCMOAH-HNNXBMFYSA-N 40L SMILES_CANONICAL CACTVS 3.385 "CC[C@H](Nc1ncnc2nc[nH]c12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5" 40L SMILES CACTVS 3.385 "CC[CH](Nc1ncnc2nc[nH]c12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5" 40L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)F)Nc4c5c(nc[nH]5)ncn4" 40L SMILES "OpenEye OEToolkits" 1.9.2 "CCC(C1=Nc2cccc(c2C(=O)N1c3ccccc3)F)Nc4c5c(nc[nH]5)ncn4" # 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 40L "SYSTEMATIC NAME" ACDLabs 12.01 "5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one" 40L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-fluoranyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 40L "Create component" 2015-01-05 RCSB 40L "Initial release" 2015-02-04 RCSB #