data_ZS2
# 
_chem_comp.id                                    ZS2 
_chem_comp.name                                  "(4~{S})-4-[4-fluoranyl-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H24 F N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-01-11 
_chem_comp.pdbx_modified_date                    2016-05-06 
_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                        549.555 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZS2 
_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        5HE1 
_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 
ZS2 O2  O1  O 0 1 N N N -21.029 29.138 16.413 1.835  -0.544 2.236  O2  ZS2 1  
ZS2 C22 C1  C 0 1 N N N -20.363 28.553 17.248 2.538  -0.214 1.298  C22 ZS2 2  
ZS2 N4  N1  N 0 1 N N N -20.671 27.394 17.808 2.738  -1.066 0.273  N4  ZS2 3  
ZS2 C23 C2  C 0 1 Y N N -21.906 26.808 17.766 2.019  -2.266 0.210  C23 ZS2 4  
ZS2 C29 C3  C 0 1 Y N N -22.992 27.236 17.001 2.605  -3.390 -0.339 C29 ZS2 5  
ZS2 C28 C4  C 0 1 Y N N -24.184 26.530 17.061 1.880  -4.585 -0.398 C28 ZS2 6  
ZS2 C27 C5  C 0 1 Y N N -25.401 26.770 16.364 2.175  -5.925 -0.896 C27 ZS2 7  
ZS2 N6  N2  N 0 1 Y N N -26.283 25.836 16.744 1.121  -6.664 -0.698 N6  ZS2 8  
ZS2 N5  N3  N 0 1 Y N N -25.571 25.050 17.672 0.112  -5.910 -0.090 N5  ZS2 9  
ZS2 C26 C6  C 0 1 Y N N -24.321 25.445 17.861 0.564  -4.629 0.101  C26 ZS2 10 
ZS2 C25 C7  C 0 1 Y N N -23.286 25.002 18.624 -0.003 -3.480 0.649  C25 ZS2 11 
ZS2 C24 C8  C 0 1 Y N N -22.085 25.685 18.581 0.716  -2.322 0.706  C24 ZS2 12 
ZS2 C2  C9  C 0 1 N N N -19.194 29.295 17.772 3.140  1.068  1.281  C2  ZS2 13 
ZS2 C3  C10 C 0 1 N N S -18.091 29.618 16.869 2.348  2.300  0.894  C3  ZS2 14 
ZS2 N   N4  N 0 1 N N N -17.281 30.698 17.469 3.066  3.586  0.908  N   ZS2 15 
ZS2 C4  C11 C 0 1 N N N -17.366 31.086 18.768 4.367  3.592  1.260  C4  ZS2 16 
ZS2 O   O2  O 0 1 N N N -16.719 32.073 19.202 4.968  4.648  1.274  O   ZS2 17 
ZS2 N1  N5  N 0 1 N N N -18.200 30.518 19.629 5.018  2.471  1.594  N1  ZS2 18 
ZS2 C1  C12 C 0 1 N N N -19.201 29.774 19.184 4.437  1.234  1.615  C1  ZS2 19 
ZS2 C   C13 C 0 1 N N N -20.344 29.516 20.149 5.259  0.035  2.013  C   ZS2 20 
ZS2 C5  C14 C 0 1 Y N N -17.342 28.379 16.493 1.806  2.086  -0.495 C5  ZS2 21 
ZS2 C10 C15 C 0 1 Y N N -16.083 28.073 16.992 0.558  1.525  -0.666 C10 ZS2 22 
ZS2 C9  C16 C 0 1 Y N N -15.417 26.899 16.591 0.055  1.327  -1.954 C9  ZS2 23 
ZS2 C8  C17 C 0 1 Y N N -15.968 26.028 15.671 0.822  1.700  -3.062 C8  ZS2 24 
ZS2 F   F1  F 0 1 N N N -15.301 24.919 15.293 0.345  1.513  -4.312 F   ZS2 25 
ZS2 C7  C18 C 0 1 Y N N -17.223 26.325 15.160 2.072  2.262  -2.874 C7  ZS2 26 
ZS2 C6  C19 C 0 1 Y N N -17.897 27.490 15.564 2.559  2.459  -1.595 C6  ZS2 27 
ZS2 C11 C20 C 0 1 N N N -14.059 26.588 17.113 -1.280 0.726  -2.145 C11 ZS2 28 
ZS2 O1  O3  O 0 1 N N N -13.320 25.881 16.429 -1.675 0.465  -3.265 O1  ZS2 29 
ZS2 N2  N6  N 0 1 N N N -13.679 27.162 18.248 -2.061 0.466  -1.078 N2  ZS2 30 
ZS2 C12 C21 C 0 1 N N N -12.310 27.097 18.659 -3.341 -0.224 -1.257 C12 ZS2 31 
ZS2 C13 C22 C 0 1 Y N N -12.030 25.694 19.128 -4.069 -0.283 0.061  C13 ZS2 32 
ZS2 C21 C23 C 0 1 Y N N -10.759 25.391 19.629 -5.007 0.709  0.392  C21 ZS2 33 
ZS2 C16 C24 C 0 1 Y N N -10.522 24.090 20.068 -5.674 0.622  1.642  C16 ZS2 34 
ZS2 C15 C25 C 0 1 Y N N -11.551 23.142 19.995 -5.361 -0.456 2.490  C15 ZS2 35 
ZS2 C14 C26 C 0 1 Y N N -12.804 23.500 19.490 -4.437 -1.366 2.076  C14 ZS2 36 
ZS2 N3  N7  N 0 1 Y N N -13.018 24.751 19.069 -3.832 -1.264 0.900  N3  ZS2 37 
ZS2 C20 C27 C 0 1 Y N N -9.733  26.352 19.702 -5.300 1.776  -0.471 C20 ZS2 38 
ZS2 C19 C28 C 0 1 Y N N -8.481  26.013 20.209 -6.218 2.709  -0.097 C19 ZS2 39 
ZS2 C18 C29 C 0 1 Y N N -8.248  24.715 20.647 -6.873 2.623  1.130  C18 ZS2 40 
ZS2 C17 C30 C 0 1 Y N N -9.265  23.757 20.577 -6.613 1.602  1.994  C17 ZS2 41 
ZS2 H1  H1  H 0 1 N N N -19.946 26.910 18.299 3.381  -0.848 -0.420 H1  ZS2 42 
ZS2 H2  H2  H 0 1 N N N -22.905 28.108 16.369 3.615  -3.346 -0.720 H2  ZS2 43 
ZS2 H3  H3  H 0 1 N N N -25.582 27.564 15.655 3.101  -6.246 -1.348 H3  ZS2 44 
ZS2 H5  H5  H 0 1 N N N -23.400 24.131 19.253 -1.012 -3.508 1.034  H5  ZS2 45 
ZS2 H6  H6  H 0 1 N N N -21.263 25.343 19.193 0.271  -1.438 1.137  H6  ZS2 46 
ZS2 H7  H7  H 0 1 N N N -18.531 30.019 15.944 1.500  2.382  1.574  H7  ZS2 47 
ZS2 H8  H8  H 0 1 N N N -16.628 31.174 16.881 2.612  4.410  0.669  H8  ZS2 48 
ZS2 H9  H9  H 0 1 N N N -18.073 30.651 20.612 5.955  2.541  1.837  H9  ZS2 49 
ZS2 H10 H10 H 0 1 N N N -20.111 29.969 21.124 5.789  -0.348 1.140  H10 ZS2 50 
ZS2 H11 H11 H 0 1 N N N -21.268 29.960 19.750 5.981  0.326  2.776  H11 ZS2 51 
ZS2 H12 H12 H 0 1 N N N -20.482 28.432 20.272 4.604  -0.740 2.409  H12 ZS2 52 
ZS2 H13 H13 H 0 1 N N N -15.610 28.742 17.695 -0.029 1.239  0.194  H13 ZS2 53 
ZS2 H14 H14 H 0 1 N N N -17.685 25.657 14.448 2.665  2.555  -3.727 H14 ZS2 54 
ZS2 H15 H15 H 0 1 N N N -18.869 27.706 15.147 3.535  2.898  -1.454 H15 ZS2 55 
ZS2 H16 H16 H 0 1 N N N -14.349 27.640 18.816 -1.776 0.736  -0.191 H16 ZS2 56 
ZS2 H17 H17 H 0 1 N N N -11.654 27.345 17.812 -3.947 0.318  -1.983 H17 ZS2 57 
ZS2 H18 H18 H 0 1 N N N -12.133 27.807 19.480 -3.161 -1.236 -1.618 H18 ZS2 58 
ZS2 H19 H19 H 0 1 N N N -11.375 22.131 20.330 -5.845 -0.561 3.450  H19 ZS2 59 
ZS2 H20 H20 H 0 1 N N N -13.597 22.769 19.440 -4.192 -2.196 2.721  H20 ZS2 60 
ZS2 H21 H21 H 0 1 N N N -9.918  27.360 19.362 -4.800 1.856  -1.426 H21 ZS2 61 
ZS2 H22 H22 H 0 1 N N N -7.697  26.754 20.261 -6.443 3.530  -0.762 H22 ZS2 62 
ZS2 H23 H23 H 0 1 N N N -7.280  24.445 21.042 -7.596 3.378  1.401  H23 ZS2 63 
ZS2 H24 H24 H 0 1 N N N -9.076  22.750 20.920 -7.128 1.546  2.942  H24 ZS2 64 
ZS2 H4  H4  H 0 1 N N N -25.973 24.266 18.145 -0.766 -6.240 0.157  H4  ZS2 65 
# 
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 
ZS2 C7  C6  DOUB Y N 1  
ZS2 C7  C8  SING Y N 2  
ZS2 F   C8  SING N N 3  
ZS2 C6  C5  SING Y N 4  
ZS2 C8  C9  DOUB Y N 5  
ZS2 C27 N6  DOUB Y N 6  
ZS2 C27 C28 SING Y N 7  
ZS2 O2  C22 DOUB N N 8  
ZS2 O1  C11 DOUB N N 9  
ZS2 C5  C3  SING N N 10 
ZS2 C5  C10 DOUB Y N 11 
ZS2 C9  C10 SING Y N 12 
ZS2 C9  C11 SING N N 13 
ZS2 N6  N5  SING Y N 14 
ZS2 C3  N   SING N N 15 
ZS2 C3  C2  SING N N 16 
ZS2 C29 C28 SING Y N 17 
ZS2 C29 C23 DOUB Y N 18 
ZS2 C28 C26 DOUB Y N 19 
ZS2 C11 N2  SING N N 20 
ZS2 C22 C2  SING N N 21 
ZS2 C22 N4  SING N N 22 
ZS2 N   C4  SING N N 23 
ZS2 N5  C26 SING Y N 24 
ZS2 C23 N4  SING N N 25 
ZS2 C23 C24 SING Y N 26 
ZS2 C2  C1  DOUB N N 27 
ZS2 C26 C25 SING Y N 28 
ZS2 N2  C12 SING N N 29 
ZS2 C24 C25 DOUB Y N 30 
ZS2 C12 C13 SING N N 31 
ZS2 C4  O   DOUB N N 32 
ZS2 C4  N1  SING N N 33 
ZS2 N3  C13 DOUB Y N 34 
ZS2 N3  C14 SING Y N 35 
ZS2 C13 C21 SING Y N 36 
ZS2 C1  N1  SING N N 37 
ZS2 C1  C   SING N N 38 
ZS2 C14 C15 DOUB Y N 39 
ZS2 C21 C20 DOUB Y N 40 
ZS2 C21 C16 SING Y N 41 
ZS2 C20 C19 SING Y N 42 
ZS2 C15 C16 SING Y N 43 
ZS2 C16 C17 DOUB Y N 44 
ZS2 C19 C18 DOUB Y N 45 
ZS2 C17 C18 SING Y N 46 
ZS2 N4  H1  SING N N 47 
ZS2 C29 H2  SING N N 48 
ZS2 C27 H3  SING N N 49 
ZS2 C25 H5  SING N N 50 
ZS2 C24 H6  SING N N 51 
ZS2 C3  H7  SING N N 52 
ZS2 N   H8  SING N N 53 
ZS2 N1  H9  SING N N 54 
ZS2 C   H10 SING N N 55 
ZS2 C   H11 SING N N 56 
ZS2 C   H12 SING N N 57 
ZS2 C10 H13 SING N N 58 
ZS2 C7  H14 SING N N 59 
ZS2 C6  H15 SING N N 60 
ZS2 N2  H16 SING N N 61 
ZS2 C12 H17 SING N N 62 
ZS2 C12 H18 SING N N 63 
ZS2 C15 H19 SING N N 64 
ZS2 C14 H20 SING N N 65 
ZS2 C20 H21 SING N N 66 
ZS2 C19 H22 SING N N 67 
ZS2 C18 H23 SING N N 68 
ZS2 C17 H24 SING N N 69 
ZS2 N5  H4  SING N N 70 
# 
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 
ZS2 InChI            InChI                1.03  
"InChI=1S/C30H24FN7O3/c1-16-26(29(40)36-20-7-9-24-19(12-20)14-34-38-24)27(37-30(41)35-16)18-6-8-23(31)22(13-18)28(39)33-15-25-21-5-3-2-4-17(21)10-11-32-25/h2-14,27H,15H2,1H3,(H,33,39)(H,34,38)(H,36,40)(H2,35,37,41)/t27-/m0/s1" 
ZS2 InChIKey         InChI                1.03  UGYAZGXSMRGKRD-MHZLTWQESA-N 
ZS2 SMILES_CANONICAL CACTVS               3.385 "CC1=C([C@@H](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCc3nccc4ccccc34)C(=O)Nc5ccc6[nH]ncc6c5" 
ZS2 SMILES           CACTVS               3.385 "CC1=C([CH](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCc3nccc4ccccc34)C(=O)Nc5ccc6[nH]ncc6c5" 
ZS2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=C([C@@H](NC(=O)N1)c2ccc(c(c2)C(=O)NCc3c4ccccc4ccn3)F)C(=O)Nc5ccc6c(c5)cn[nH]6" 
ZS2 SMILES           "OpenEye OEToolkits" 2.0.4 "CC1=C(C(NC(=O)N1)c2ccc(c(c2)C(=O)NCc3c4ccccc4ccn3)F)C(=O)Nc5ccc6c(c5)cn[nH]6" 
# 
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 
ZS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(4~{S})-4-[4-fluoranyl-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZS2 "Create component" 2016-01-11 RCSB 
ZS2 "Initial release"  2016-05-11 RCSB 
# 
