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 
# 
