data_F2S
# 
_chem_comp.id                                    F2S 
_chem_comp.name                                  "11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H44 N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-26 
_chem_comp.pdbx_modified_date                    2018-08-24 
_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                        612.765 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F2S 
_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        6CJ1 
_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 
F2S C11 C1  C 0 1 Y N N 0.314  10.134 -4.171 -2.355  -2.142 -0.578 C11 F2S 1  
F2S C12 C2  C 0 1 Y N N 0.460  9.611  -5.462 -1.858  -3.023 0.389  C12 F2S 2  
F2S C13 C3  C 0 1 Y N N 1.718  9.236  -5.923 -0.590  -2.835 0.902  C13 F2S 3  
F2S C14 C4  C 0 1 Y N N 2.898  9.409  -5.050 0.193   -1.769 0.456  C14 F2S 4  
F2S C15 C5  C 0 1 Y N N 2.710  9.959  -3.791 -0.302  -0.894 -0.504 C15 F2S 5  
F2S C16 C6  C 0 1 Y N N 1.424  10.308 -3.344 -1.564  -1.080 -1.024 C16 F2S 6  
F2S O1  O1  O 0 1 N N N 10.252 6.160  -2.162 7.002   1.986  -2.669 O1  F2S 7  
F2S C27 C7  C 0 1 N N N 9.243  6.829  -2.391 6.220   1.628  -1.810 C27 F2S 8  
F2S N1  N1  N 0 1 N N N 8.478  6.505  -3.410 5.356   0.678  -2.137 N1  F2S 9  
F2S C28 C8  C 0 1 N N N 8.672  5.262  -4.139 5.453   0.142  -3.497 C28 F2S 10 
F2S C19 C9  C 0 1 Y N N 7.386  7.237  -3.891 4.364   0.137  -1.320 C19 F2S 11 
F2S C18 C10 C 0 1 Y N N 7.192  7.270  -5.271 3.116   -0.160 -1.851 C18 F2S 12 
F2S N4  N2  N 0 1 Y N N 6.118  7.905  -5.758 2.197   -0.711 -1.070 N4  F2S 13 
F2S C26 C11 C 0 1 Y N N 8.958  8.011  -1.518 6.321   2.284  -0.501 C26 F2S 14 
F2S C25 C12 C 0 1 Y N N 10.074 8.641  -0.982 6.594   3.654  -0.430 C25 F2S 15 
F2S C24 C13 C 0 1 Y N N 9.930  9.749  -0.162 6.722   4.269  0.796  C24 F2S 16 
F2S C23 C14 C 0 1 Y N N 8.673  10.247 0.153  6.587   3.538  1.965  C23 F2S 17 
F2S C22 C15 C 0 1 Y N N 7.532  9.652  -0.350 6.305   2.187  1.912  C22 F2S 18 
F2S C21 C16 C 0 1 Y N N 7.607  8.516  -1.170 6.154   1.556  0.685  C21 F2S 19 
F2S N2  N3  N 0 1 N N N 6.410  7.974  -1.680 5.785   0.215  0.636  N2  F2S 20 
F2S C29 C17 C 0 1 N N R 5.181  7.727  -0.916 6.648   -0.816 1.218  C29 F2S 21 
F2S C20 C18 C 0 1 Y N N 6.348  7.867  -3.058 4.590   -0.128 0.031  C20 F2S 22 
F2S N3  N4  N 0 1 Y N N 5.303  8.477  -3.640 3.628   -0.701 0.747  N3  F2S 23 
F2S C17 C19 C 0 1 Y N N 5.176  8.476  -4.971 2.455   -0.984 0.199  C17 F2S 24 
F2S N5  N5  N 0 1 N N N 4.119  9.082  -5.572 1.473   -1.580 0.976  N5  F2S 25 
F2S C2  C20 C 0 1 N N N -3.422 10.079 -3.714 -4.122  0.058  -0.856 C2  F2S 26 
F2S C1  C21 C 0 1 N N N -4.302 8.892  -3.343 -5.223  0.625  0.047  C1  F2S 27 
F2S C3  C22 C 0 1 N N N -1.790 8.196  -3.503 -5.832  -1.444 -1.957 C3  F2S 28 
F2S C4  C23 C 0 1 N N N -2.632 7.503  -4.571 -6.913  -0.861 -1.042 C4  F2S 29 
F2S C   C24 C 0 1 N N N -4.111 7.666  -4.233 -6.558  0.588  -0.699 C   F2S 30 
F2S C31 C25 C 0 1 N N N 4.313  6.739  1.201  5.574   -0.596 3.463  C31 F2S 31 
F2S C32 C26 C 0 1 N N N 5.566  7.087  0.414  5.884   -1.560 2.316  C32 F2S 32 
F2S O2  O2  O 0 1 N N N 1.928  8.706  -7.171 -0.104  -3.689 1.842  O2  F2S 33 
F2S C5  C27 C 0 1 N N N 0.869  8.254  -8.026 -0.960  -4.758 2.253  C5  F2S 34 
F2S C6  C28 C 0 1 N N N -1.053 10.521 -3.688 -3.709  -2.339 -1.130 C6  F2S 35 
F2S O3  O3  O 0 1 N N N -1.240 11.661 -3.326 -4.089  -3.456 -1.424 O3  F2S 36 
F2S N6  N6  N 0 1 N N N -2.037 9.632  -3.655 -4.524  -1.281 -1.308 N6  F2S 37 
F2S N7  N7  N 0 1 N N N -4.605 6.472  -3.521 -7.610  1.161  0.151  N7  F2S 38 
F2S C30 C29 C 0 1 N N N -4.385 5.248  -4.320 -8.925  1.062  -0.498 C30 F2S 39 
F2S C33 C30 C 0 1 N N N -4.927 4.010  -3.602 -10.001 1.596  0.451  C33 F2S 40 
F2S N8  N8  N 0 1 N N N -6.354 4.171  -3.258 -9.693  2.989  0.801  N8  F2S 41 
F2S C35 C31 C 0 1 N N N -6.565 5.406  -2.486 -8.379  3.089  1.450  C35 F2S 42 
F2S C36 C32 C 0 1 N N N -6.052 6.616  -3.266 -7.303  2.555  0.502  C36 F2S 43 
F2S C37 C33 C 0 1 N N N -6.795 3.045  -2.420 -10.745 3.563  1.651  C37 F2S 44 
F2S C7  C34 C 0 1 N N N 4.375  9.010  -0.738 7.066   -1.805 0.128  C7  F2S 45 
F2S H1  H1  H 0 1 N N N -0.404 9.499  -6.100 -2.464  -3.847 0.733  H1  F2S 46 
F2S H2  H2  H 0 1 N N N 3.561  10.121 -3.147 0.306   -0.070 -0.847 H2  F2S 47 
F2S H3  H3  H 0 1 N N N 1.294  10.714 -2.352 -1.945  -0.402 -1.773 H3  F2S 48 
F2S H4  H4  H 0 1 N N N 9.538  4.725  -3.725 6.261   0.644  -4.029 H4  F2S 49 
F2S H5  H5  H 0 1 N N N 7.773  4.636  -4.042 5.658   -0.928 -3.452 H5  F2S 50 
F2S H6  H6  H 0 1 N N N 8.852  5.484  -5.201 4.513   0.310  -4.022 H6  F2S 51 
F2S H7  H7  H 0 1 N N N 7.896  6.792  -5.936 2.897   0.055  -2.886 H7  F2S 52 
F2S H8  H8  H 0 1 N N N 11.061 8.265  -1.206 6.703   4.230  -1.337 H8  F2S 53 
F2S H9  H9  H 0 1 N N N 10.809 10.232 0.238  6.931   5.328  0.846  H9  F2S 54 
F2S H10 H10 H 0 1 N N N 8.586  11.109 0.798  6.703   4.027  2.921  H10 F2S 55 
F2S H11 H11 H 0 1 N N N 6.565  10.069 -0.108 6.202   1.622  2.826  H11 F2S 56 
F2S H12 H12 H 0 1 N N N 4.559  7.009  -1.471 7.535   -0.349 1.645  H12 F2S 57 
F2S H13 H13 H 0 1 N N N 4.253  9.323  -6.533 1.676   -1.865 1.880  H13 F2S 58 
F2S H14 H14 H 0 1 N N N -3.582 10.902 -3.002 -3.986  0.710  -1.719 H14 F2S 59 
F2S H15 H15 H 0 1 N N N -3.663 10.422 -4.731 -3.189  -0.010 -0.296 H15 F2S 60 
F2S H16 H16 H 0 1 N N N -5.353 9.208  -3.412 -5.295  0.023  0.953  H16 F2S 61 
F2S H17 H17 H 0 1 N N N -4.073 8.604  -2.306 -4.982  1.654  0.312  H17 F2S 62 
F2S H18 H18 H 0 1 N N N -2.095 7.861  -2.501 -6.027  -2.503 -2.124 H18 F2S 63 
F2S H19 H19 H 0 1 N N N -0.723 7.974  -3.655 -5.837  -0.917 -2.911 H19 F2S 64 
F2S H20 H20 H 0 1 N N N -2.378 6.433  -4.602 -7.876  -0.888 -1.553 H20 F2S 65 
F2S H21 H21 H 0 1 N N N -2.427 7.957  -5.552 -6.970  -1.448 -0.126 H21 F2S 66 
F2S H22 H22 H 0 1 N N N -4.680 7.806  -5.164 -6.477  1.169  -1.618 H22 F2S 67 
F2S H23 H23 H 0 1 N N N 4.597  6.278  2.159  4.965   0.228  3.092  H23 F2S 68 
F2S H24 H24 H 0 1 N N N 3.734  7.655  1.392  5.030   -1.126 4.245  H24 F2S 69 
F2S H25 H25 H 0 1 N N N 3.701  6.033  0.622  6.506   -0.205 3.871  H25 F2S 70 
F2S H26 H26 H 0 1 N N N 6.144  6.171  0.224  4.952   -1.952 1.908  H26 F2S 71 
F2S H27 H27 H 0 1 N N N 6.178  7.793  0.995  6.493   -2.384 2.687  H27 F2S 72 
F2S H28 H28 H 0 1 N N N 1.294  7.874  -8.967 -1.877  -4.347 2.676  H28 F2S 73 
F2S H29 H29 H 0 1 N N N 0.311  7.450  -7.524 -1.204  -5.379 1.391  H29 F2S 74 
F2S H30 H30 H 0 1 N N N 0.190  9.092  -8.242 -0.452  -5.362 3.004  H30 F2S 75 
F2S H32 H32 H 0 1 N N N -3.306 5.120  -4.490 -8.923  1.651  -1.415 H32 F2S 76 
F2S H33 H33 H 0 1 N N N -4.898 5.355  -5.287 -9.135  0.019  -0.736 H33 F2S 77 
F2S H34 H34 H 0 1 N N N -4.813 3.136  -4.260 -10.973 1.550  -0.040 H34 F2S 78 
F2S H35 H35 H 0 1 N N N -4.351 3.851  -2.678 -10.021 0.989  1.356  H35 F2S 79 
F2S H37 H37 H 0 1 N N N -6.023 5.334  -1.531 -8.169  4.131  1.689  H37 F2S 80 
F2S H38 H38 H 0 1 N N N -7.640 5.531  -2.289 -8.380  2.499  2.367  H38 F2S 81 
F2S H39 H39 H 0 1 N N N -6.230 7.530  -2.680 -6.330  2.601  0.992  H39 F2S 82 
F2S H40 H40 H 0 1 N N N -6.586 6.685  -4.225 -7.283  3.161  -0.404 H40 F2S 83 
F2S H41 H41 H 0 1 N N N -7.858 3.170  -2.167 -10.827 2.981  2.570  H41 F2S 84 
F2S H42 H42 H 0 1 N N N -6.658 2.103  -2.970 -10.493 4.594  1.896  H42 F2S 85 
F2S H43 H43 H 0 1 N N N -6.199 3.020  -1.496 -11.696 3.537  1.120  H43 F2S 86 
F2S H44 H44 H 0 1 N N N 3.462  8.794  -0.163 7.610   -1.276 -0.654 H44 F2S 87 
F2S H45 H45 H 0 1 N N N 4.981  9.752  -0.197 7.708   -2.573 0.561  H45 F2S 88 
F2S H46 H46 H 0 1 N N N 4.100  9.410  -1.725 6.179   -2.272 -0.299 H46 F2S 89 
# 
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 
F2S C5  O2  SING N N 1  
F2S O2  C13 SING N N 2  
F2S C13 C12 DOUB Y N 3  
F2S C13 C14 SING Y N 4  
F2S N4  C18 DOUB Y N 5  
F2S N4  C17 SING Y N 6  
F2S N5  C14 SING N N 7  
F2S N5  C17 SING N N 8  
F2S C12 C11 SING Y N 9  
F2S C18 C19 SING Y N 10 
F2S C14 C15 DOUB Y N 11 
F2S C17 N3  DOUB Y N 12 
F2S C4  C   SING N N 13 
F2S C4  C3  SING N N 14 
F2S C30 C33 SING N N 15 
F2S C30 N7  SING N N 16 
F2S C   N7  SING N N 17 
F2S C   C1  SING N N 18 
F2S C11 C6  SING N N 19 
F2S C11 C16 DOUB Y N 20 
F2S C28 N1  SING N N 21 
F2S C19 N1  SING N N 22 
F2S C19 C20 DOUB Y N 23 
F2S C15 C16 SING Y N 24 
F2S C2  N6  SING N N 25 
F2S C2  C1  SING N N 26 
F2S C6  N6  SING N N 27 
F2S C6  O3  DOUB N N 28 
F2S N6  C3  SING N N 29 
F2S N3  C20 SING Y N 30 
F2S C33 N8  SING N N 31 
F2S N7  C36 SING N N 32 
F2S N1  C27 SING N N 33 
F2S C36 C35 SING N N 34 
F2S N8  C35 SING N N 35 
F2S N8  C37 SING N N 36 
F2S C20 N2  SING N N 37 
F2S C27 O1  DOUB N N 38 
F2S C27 C26 SING N N 39 
F2S N2  C21 SING N N 40 
F2S N2  C29 SING N N 41 
F2S C26 C21 DOUB Y N 42 
F2S C26 C25 SING Y N 43 
F2S C21 C22 SING Y N 44 
F2S C25 C24 DOUB Y N 45 
F2S C29 C7  SING N N 46 
F2S C29 C32 SING N N 47 
F2S C22 C23 DOUB Y N 48 
F2S C24 C23 SING Y N 49 
F2S C32 C31 SING N N 50 
F2S C12 H1  SING N N 51 
F2S C15 H2  SING N N 52 
F2S C16 H3  SING N N 53 
F2S C28 H4  SING N N 54 
F2S C28 H5  SING N N 55 
F2S C28 H6  SING N N 56 
F2S C18 H7  SING N N 57 
F2S C25 H8  SING N N 58 
F2S C24 H9  SING N N 59 
F2S C23 H10 SING N N 60 
F2S C22 H11 SING N N 61 
F2S C29 H12 SING N N 62 
F2S N5  H13 SING N N 63 
F2S C2  H14 SING N N 64 
F2S C2  H15 SING N N 65 
F2S C1  H16 SING N N 66 
F2S C1  H17 SING N N 67 
F2S C3  H18 SING N N 68 
F2S C3  H19 SING N N 69 
F2S C4  H20 SING N N 70 
F2S C4  H21 SING N N 71 
F2S C   H22 SING N N 72 
F2S C31 H23 SING N N 73 
F2S C31 H24 SING N N 74 
F2S C31 H25 SING N N 75 
F2S C32 H26 SING N N 76 
F2S C32 H27 SING N N 77 
F2S C5  H28 SING N N 78 
F2S C5  H29 SING N N 79 
F2S C5  H30 SING N N 80 
F2S C30 H32 SING N N 81 
F2S C30 H33 SING N N 82 
F2S C33 H34 SING N N 83 
F2S C33 H35 SING N N 84 
F2S C35 H37 SING N N 85 
F2S C35 H38 SING N N 86 
F2S C36 H39 SING N N 87 
F2S C36 H40 SING N N 88 
F2S C37 H41 SING N N 89 
F2S C37 H42 SING N N 90 
F2S C37 H43 SING N N 91 
F2S C7  H44 SING N N 92 
F2S C7  H45 SING N N 93 
F2S C7  H46 SING N N 94 
# 
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 
F2S SMILES           ACDLabs              12.01 "c3(C(N1CCC(CC1)N2CCN(CC2)C)=O)ccc(c(c3)OC)Nc6ncc5N(C(=O)c4c(cccc4)N(C(C)CC)c5n6)C" 
F2S InChI            InChI                1.03  
"InChI=1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)/t23-/m1/s1" 
F2S InChIKey         InChI                1.03  ACWOMSOYIIVIRV-HSZRJFAPSA-N 
F2S SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](C)N1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13" 
F2S SMILES           CACTVS               3.385 "CC[CH](C)N1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13" 
F2S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H](C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C" 
F2S SMILES           "OpenEye OEToolkits" 2.0.6 "CCC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)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 
F2S "SYSTEMATIC NAME" ACDLabs              12.01 "11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one" 
F2S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "11-[(2~{R})-butan-2-yl]-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-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 
F2S "Create component" 2018-02-26 RCSB 
F2S "Initial release"  2018-08-29 RCSB 
# 
