data_FCS
# 
_chem_comp.id                                    FCS 
_chem_comp.name                                  "(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 F2 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-03-23 
_chem_comp.pdbx_modified_date                    2018-03-29 
_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                        415.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FCS 
_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        6CNX 
_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 
FCS N2  N1  N 0 1 Y N N -27.043 -56.723 37.300 -1.070 0.751  0.416  N2  FCS 1  
FCS C3  C1  C 0 1 Y N N -27.988 -58.389 35.886 1.178  1.354  0.565  C3  FCS 2  
FCS C4  C2  C 0 1 Y N N -26.921 -58.173 34.993 1.522  -0.001 0.499  C4  FCS 3  
FCS C5  C3  C 0 1 N N N -28.891 -60.188 34.520 3.452  1.968  0.347  C5  FCS 4  
FCS C6  C4  C 0 1 N N S -27.650 -60.114 33.656 3.727  0.567  -0.135 C6  FCS 5  
FCS C7  C5  C 0 1 N N N -30.200 -59.383 36.414 1.878  3.685  1.112  C7  FCS 6  
FCS C8  C6  C 0 1 N N N -30.093 -60.337 37.519 1.547  4.519  -0.055 C8  FCS 7  
FCS C9  C7  C 0 1 N N N -29.984 -61.088 38.417 1.283  5.183  -0.986 C9  FCS 8  
FCS C10 C8  C 0 1 N N N -25.943 -58.479 32.745 3.024  -1.743 0.012  C10 FCS 9  
FCS C11 C9  C 0 1 N N N -26.541 -57.442 31.809 4.443  -2.230 0.311  C11 FCS 10 
FCS C12 C10 C 0 1 N N N -25.522 -56.855 30.850 4.612  -3.658 -0.213 C12 FCS 11 
FCS C15 C11 C 0 1 N N N -26.794 -61.355 33.809 3.477  0.493  -1.643 C15 FCS 12 
FCS C16 C12 C 0 1 Y N N -24.171 -54.985 35.885 -3.042 -1.110 0.089  C16 FCS 13 
FCS C17 C13 C 0 1 Y N N -23.932 -55.362 34.568 -3.359 0.043  -0.617 C17 FCS 14 
FCS C18 C14 C 0 1 Y N N -22.999 -54.666 33.840 -4.682 0.416  -0.774 C18 FCS 15 
FCS C19 C15 C 0 1 Y N N -22.287 -53.608 34.370 -5.693 -0.363 -0.226 C19 FCS 16 
FCS C20 C16 C 0 1 Y N N -22.545 -53.254 35.680 -5.376 -1.515 0.480  C20 FCS 17 
FCS C21 C17 C 0 1 Y N N -23.471 -53.921 36.440 -4.053 -1.888 0.637  C21 FCS 18 
FCS N1  N2  N 0 1 Y N N -25.963 -57.266 35.249 0.553  -0.903 0.394  N1  FCS 19 
FCS C1  C18 C 0 1 Y N N -26.057 -56.582 36.400 -0.716 -0.523 0.354  C1  FCS 20 
FCS C2  C19 C 0 1 Y N N -27.994 -57.613 37.049 -0.157 1.709  0.521  C2  FCS 21 
FCS N3  N3  N 0 1 N N N -28.994 -59.330 35.584 2.187  2.323  0.668  N3  FCS 22 
FCS N4  N4  N 0 1 N N N -26.847 -58.891 33.832 2.849  -0.387 0.550  N4  FCS 23 
FCS O1  O1  O 0 1 N N N -29.765 -61.002 34.267 4.357  2.770  0.447  O1  FCS 24 
FCS C13 C20 C 0 1 N N N -24.752 -57.959 30.148 4.496  -3.659 -1.738 C13 FCS 25 
FCS C14 C21 C 0 1 N N N -26.182 -55.935 29.837 5.988  -4.191 0.195  C14 FCS 26 
FCS N5  N5  N 0 1 N N N -25.118 -55.652 36.695 -1.704 -1.490 0.243  N5  FCS 27 
FCS F1  F1  F 0 1 N N N -21.866 -52.227 36.223 -6.359 -2.272 1.013  F1  FCS 28 
FCS F2  F2  F 0 1 N N N -22.761 -55.016 32.565 -4.991 1.538  -1.461 F2  FCS 29 
FCS O2  O2  O 0 1 N N N -21.384 -52.948 33.613 -6.994 0.005  -0.380 O2  FCS 30 
FCS H1  H1  H 0 1 N N N -28.002 -60.112 32.614 4.766  0.314  0.072  H1  FCS 31 
FCS H2  H2  H 0 1 N N N -30.382 -58.382 36.832 2.744  4.105  1.625  H2  FCS 32 
FCS H3  H3  H 0 1 N N N -31.050 -59.676 35.779 1.029  3.661  1.794  H3  FCS 33 
FCS H4  H4  H 0 1 N N N -29.886 -61.765 39.227 1.047  5.778  -1.819 H4  FCS 34 
FCS H5  H5  H 0 1 N N N -25.682 -59.370 32.154 2.863  -1.730 -1.066 H5  FCS 35 
FCS H6  H6  H 0 1 N N N -25.032 -58.057 33.193 2.303  -2.414 0.479  H6  FCS 36 
FCS H7  H7  H 0 1 N N N -26.965 -56.626 32.413 5.163  -1.575 -0.180 H7  FCS 37 
FCS H8  H8  H 0 1 N N N -27.341 -57.918 31.223 4.614  -2.215 1.387  H8  FCS 38 
FCS H9  H9  H 0 1 N N N -24.806 -56.259 31.436 3.836  -4.295 0.211  H9  FCS 39 
FCS H10 H10 H 0 1 N N N -27.418 -62.251 33.673 2.410  0.595  -1.840 H10 FCS 40 
FCS H11 H11 H 0 1 N N N -25.996 -61.346 33.052 4.017  1.298  -2.141 H11 FCS 41 
FCS H12 H12 H 0 1 N N N -26.346 -61.370 34.813 3.827  -0.468 -2.022 H12 FCS 42 
FCS H13 H13 H 0 1 N N N -24.470 -56.187 34.126 -2.573 0.649  -1.043 H13 FCS 43 
FCS H14 H14 H 0 1 N N N -23.655 -53.622 37.461 -3.807 -2.787 1.183  H14 FCS 44 
FCS H15 H15 H 0 1 N N N -28.795 -57.742 37.762 -0.452 2.747  0.571  H15 FCS 45 
FCS H16 H16 H 0 1 N N N -24.282 -58.613 30.898 5.273  -3.022 -2.162 H16 FCS 46 
FCS H17 H17 H 0 1 N N N -25.442 -58.549 29.527 4.617  -4.676 -2.111 H17 FCS 47 
FCS H18 H18 H 0 1 N N N -23.974 -57.515 29.510 3.516  -3.279 -2.028 H18 FCS 48 
FCS H19 H19 H 0 1 N N N -26.734 -55.143 30.365 6.070  -4.190 1.281  H19 FCS 49 
FCS H20 H20 H 0 1 N N N -25.411 -55.480 29.198 6.108  -5.208 -0.178 H20 FCS 50 
FCS H21 H21 H 0 1 N N N -26.879 -56.515 29.215 6.764  -3.554 -0.229 H21 FCS 51 
FCS H22 H22 H 0 1 N N N -25.089 -55.390 37.660 -1.467 -2.431 0.273  H22 FCS 52 
FCS H23 H23 H 0 1 N N N -20.987 -52.254 34.126 -7.414 -0.359 -1.172 H23 FCS 53 
# 
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 
FCS C14 C12 SING N N 1  
FCS C13 C12 SING N N 2  
FCS C12 C11 SING N N 3  
FCS C11 C10 SING N N 4  
FCS F2  C18 SING N N 5  
FCS C10 N4  SING N N 6  
FCS O2  C19 SING N N 7  
FCS C6  C15 SING N N 8  
FCS C6  N4  SING N N 9  
FCS C6  C5  SING N N 10 
FCS N4  C4  SING N N 11 
FCS C18 C19 DOUB Y N 12 
FCS C18 C17 SING Y N 13 
FCS O1  C5  DOUB N N 14 
FCS C19 C20 SING Y N 15 
FCS C5  N3  SING N N 16 
FCS C17 C16 DOUB Y N 17 
FCS C4  N1  DOUB Y N 18 
FCS C4  C3  SING Y N 19 
FCS N1  C1  SING Y N 20 
FCS N3  C3  SING N N 21 
FCS N3  C7  SING N N 22 
FCS C20 F1  SING N N 23 
FCS C20 C21 DOUB Y N 24 
FCS C16 C21 SING Y N 25 
FCS C16 N5  SING N N 26 
FCS C3  C2  DOUB Y N 27 
FCS C1  N5  SING N N 28 
FCS C1  N2  DOUB Y N 29 
FCS C7  C8  SING N N 30 
FCS C2  N2  SING Y N 31 
FCS C8  C9  TRIP N N 32 
FCS C6  H1  SING N N 33 
FCS C7  H2  SING N N 34 
FCS C7  H3  SING N N 35 
FCS C9  H4  SING N N 36 
FCS C10 H5  SING N N 37 
FCS C10 H6  SING N N 38 
FCS C11 H7  SING N N 39 
FCS C11 H8  SING N N 40 
FCS C12 H9  SING N N 41 
FCS C15 H10 SING N N 42 
FCS C15 H11 SING N N 43 
FCS C15 H12 SING N N 44 
FCS C17 H13 SING N N 45 
FCS C21 H14 SING N N 46 
FCS C2  H15 SING N N 47 
FCS C13 H16 SING N N 48 
FCS C13 H17 SING N N 49 
FCS C13 H18 SING N N 50 
FCS C14 H19 SING N N 51 
FCS C14 H20 SING N N 52 
FCS C14 H21 SING N N 53 
FCS N5  H22 SING N N 54 
FCS O2  H23 SING N N 55 
# 
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 
FCS SMILES           ACDLabs              12.01 "n1c(nc2c(c1)N(C(C(C)N2CCC(C)C)=O)CC#C)Nc3cc(c(c(c3)F)O)F"                                                                                                         
FCS InChI            InChI                1.03  "InChI=1S/C21H23F2N5O2/c1-5-7-28-17-11-24-21(25-14-9-15(22)18(29)16(23)10-14)26-19(17)27(8-6-12(2)3)13(4)20(28)30/h1,9-13,29H,6-8H2,2-4H3,(H,24,25,26)/t13-/m0/s1" 
FCS InChIKey         InChI                1.03  IHZPRIAIJQSUAF-ZDUSSCGKSA-N                                                                                                                                        
FCS SMILES_CANONICAL CACTVS               3.385 "CC(C)CCN1[C@@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12"                                                                                                      
FCS SMILES           CACTVS               3.385 "CC(C)CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12"                                                                                                        
FCS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)CC#C"                                                                                                         
FCS SMILES           "OpenEye OEToolkits" 2.0.6 "CC1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)CC#C"                                                                                                             
# 
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 
FCS "SYSTEMATIC NAME" ACDLabs              12.01 "(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" 
FCS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(7~{S})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-7-methyl-8-(3-methylbutyl)-5-prop-2-ynyl-7~{H}-pteridin-6-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 
FCS "Create component" 2018-03-23 RCSB 
FCS "Initial release"  2018-04-04 RCSB 
# 
