data_EJS
# 
_chem_comp.id                                    EJS 
_chem_comp.name                                  "(4R,5R,6S)-4-[4-fluoro-3-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)phenyl]-N-(2H-indazol-5-yl)-6-methyl-2-oxohexahydropyrimidine-5-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H25 F N8 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-14 
_chem_comp.pdbx_modified_date                    2018-04-20 
_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                        536.515 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EJS 
_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        6C2Y 
_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 
EJS O01 O1  O 0 1 N N N -19.998 28.595 16.208 -3.326 -0.578 1.088  O01 EJS 1  
EJS C02 C1  C 0 1 N N N -19.557 28.334 17.276 -2.878 -0.574 -0.039 C02 EJS 2  
EJS C03 C2  C 0 1 N N R -18.341 29.073 17.823 -1.757 -1.512 -0.407 C03 EJS 3  
EJS C04 C3  C 0 1 N N S -18.581 29.729 19.121 -2.336 -2.872 -0.812 C04 EJS 4  
EJS C05 C4  C 0 1 N N N -19.988 29.734 19.726 -3.348 -2.681 -1.943 C05 EJS 5  
EJS N06 N1  N 0 1 N N N -17.621 30.653 19.638 -3.003 -3.473 0.345  N06 EJS 6  
EJS C07 C5  C 0 1 N N N -16.471 31.078 18.803 -2.603 -3.207 1.597  C07 EJS 7  
EJS N08 N2  N 0 1 N N N -16.282 30.562 17.413 -1.585 -2.378 1.870  N08 EJS 8  
EJS C09 C6  C 0 1 N N R -17.294 29.586 16.887 -0.836 -1.714 0.801  C09 EJS 9  
EJS C10 C7  C 0 1 Y N N -16.483 28.361 16.413 0.338  -2.570 0.402  C10 EJS 10 
EJS C11 C8  C 0 1 Y N N -15.302 28.045 17.066 1.553  -1.982 0.122  C11 EJS 11 
EJS C12 C9  C 0 1 Y N N -14.555 26.951 16.661 2.641  -2.776 -0.248 C12 EJS 12 
EJS C13 C10 C 0 1 N N N -13.248 26.619 17.390 3.945  -2.153 -0.549 C13 EJS 13 
EJS N14 N3  N 0 1 N N N -12.994 27.172 18.715 4.089  -0.816 -0.467 N14 EJS 14 
EJS C15 C11 C 0 1 N N N -11.746 26.860 19.400 5.383  -0.198 -0.766 C15 EJS 15 
EJS C16 C12 C 0 1 Y N N -11.723 25.401 19.875 5.276  1.297  -0.602 C16 EJS 16 
EJS N17 N4  N 0 1 Y N N -12.484 24.403 19.415 5.503  1.980  0.494  N17 EJS 17 
EJS C18 C13 C 0 1 Y N N -12.149 23.285 20.101 5.285  3.267  0.170  C18 EJS 18 
EJS C19 C14 C 0 1 N N N -12.752 21.890 19.926 5.415  4.453  1.091  C19 EJS 19 
EJS O20 O2  O 0 1 N N N -11.709 21.014 19.600 6.750  4.958  1.032  O20 EJS 20 
EJS C21 C15 C 0 1 N N N -12.105 19.918 18.829 6.981  6.090  1.873  C21 EJS 21 
EJS N22 N5  N 0 1 Y N N -11.190 23.607 20.960 4.943  3.300  -1.083 N22 EJS 22 
EJS O23 O3  O 0 1 Y N N -10.933 24.908 20.816 4.937  2.179  -1.546 O23 EJS 23 
EJS O24 O4  O 0 1 N N N -12.444 25.918 16.876 4.891  -2.847 -0.871 O24 EJS 24 
EJS C25 C16 C 0 1 Y N N -14.989 26.176 15.601 2.488  -4.163 -0.331 C25 EJS 25 
EJS F26 F1  F 0 1 N N N -14.255 25.100 15.198 3.535  -4.940 -0.688 F26 EJS 26 
EJS C27 C17 C 0 1 Y N N -16.173 26.489 14.946 1.263  -4.739 -0.047 C27 EJS 27 
EJS C28 C18 C 0 1 Y N N -16.922 27.584 15.355 0.194  -3.945 0.324  C28 EJS 28 
EJS O29 O5  O 0 1 N N N -15.689 31.845 19.249 -3.185 -3.741 2.521  O29 EJS 29 
EJS N30 N6  N 0 1 N N N -20.136 27.333 18.155 -3.385 0.266  -0.963 N30 EJS 30 
EJS C31 C19 C 0 1 Y N N -21.332 26.578 17.849 -4.351 1.211  -0.595 C31 EJS 31 
EJS C32 C20 C 0 1 Y N N -22.276 27.110 16.978 -4.338 2.439  -1.185 C32 EJS 32 
EJS C33 C21 C 0 1 Y N N -23.467 26.407 16.706 -5.309 3.396  -0.819 C33 EJS 33 
EJS C34 C22 C 0 1 Y N N -24.610 26.637 15.871 -5.585 4.696  -1.199 C34 EJS 34 
EJS N35 N7  N 0 1 Y N N -25.441 25.620 16.018 -6.650 5.112  -0.498 N35 EJS 35 
EJS N36 N8  N 0 1 Y N N -24.901 24.757 16.896 -7.090 4.092  0.353  N36 EJS 36 
EJS C37 C23 C 0 1 Y N N -23.708 25.207 17.327 -6.312 3.036  0.195  C37 EJS 37 
EJS C38 C24 C 0 1 Y N N -22.761 24.676 18.237 -6.266 1.745  0.766  C38 EJS 38 
EJS C39 C25 C 0 1 Y N N -21.587 25.370 18.502 -5.312 0.869  0.367  C39 EJS 39 
EJS H1  H1  H 0 1 N N N -17.792 28.196 18.196 -1.189 -1.094 -1.238 H1  EJS 40 
EJS H2  H2  H 0 1 N N N -18.228 28.878 19.722 -1.531 -3.525 -1.148 H2  EJS 41 
EJS H3  H3  H 0 1 N N N -19.972 30.266 20.689 -2.847 -2.247 -2.809 H3  EJS 42 
EJS H4  H4  H 0 1 N N N -20.681 30.242 19.039 -3.775 -3.646 -2.216 H4  EJS 43 
EJS H5  H5  H 0 1 N N N -20.322 28.698 19.885 -4.142 -2.012 -1.612 H5  EJS 44 
EJS H6  H6  H 0 1 N N N -17.725 31.014 20.565 -3.751 -4.075 0.202  H6  EJS 45 
EJS H7  H7  H 0 1 N N N -15.508 30.857 16.853 -1.341 -2.213 2.794  H7  EJS 46 
EJS H8  H8  H 0 1 N N N -17.789 30.029 16.011 -0.480 -0.746 1.153  H8  EJS 47 
EJS H9  H9  H 0 1 N N N -14.964 28.653 17.892 1.663  -0.910 0.188  H9  EJS 48 
EJS H10 H10 H 0 1 N N N -13.673 27.762 19.152 3.335  -0.262 -0.211 H10 EJS 49 
EJS H11 H11 H 0 1 N N N -10.906 27.026 18.709 6.137  -0.585 -0.082 H11 EJS 50 
EJS H12 H12 H 0 1 N N N -11.640 27.523 20.271 5.669  -0.431 -1.792 H12 EJS 51 
EJS H13 H13 H 0 1 N N N -13.497 21.903 19.117 4.717  5.231  0.781  H13 EJS 52 
EJS H14 H14 H 0 1 N N N -13.232 21.569 20.862 5.187  4.146  2.112  H14 EJS 53 
EJS H15 H15 H 0 1 N N N -11.232 19.283 18.618 6.785  5.818  2.910  H15 EJS 54 
EJS H16 H16 H 0 1 N N N -12.858 19.335 19.380 8.016  6.414  1.771  H16 EJS 55 
EJS H17 H17 H 0 1 N N N -12.538 20.273 17.882 6.316  6.903  1.579  H17 EJS 56 
EJS H18 H18 H 0 1 N N N -16.511 25.881 14.119 1.144  -5.810 -0.107 H18 EJS 57 
EJS H19 H19 H 0 1 N N N -17.844 27.829 14.849 -0.761 -4.399 0.544  H19 EJS 58 
EJS H20 H20 H 0 1 N N N -19.679 27.154 19.027 -3.081 0.215  -1.883 H20 EJS 59 
EJS H21 H21 H 0 1 N N N -22.096 28.066 16.508 -3.591 2.678  -1.927 H21 EJS 60 
EJS H22 H22 H 0 1 N N N -24.765 27.494 15.232 -5.040 5.274  -1.930 H22 EJS 61 
EJS H23 H23 H 0 1 N N N -26.321 25.511 15.555 -7.056 5.990  -0.571 H23 EJS 62 
EJS H24 H24 H 0 1 N N N -22.952 23.732 18.725 -6.990 1.456  1.513  H24 EJS 63 
EJS H25 H25 H 0 1 N N N -20.874 24.977 19.211 -5.288 -0.118 0.806  H25 EJS 64 
# 
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 
EJS C27 C28 DOUB Y N 1  
EJS C27 C25 SING Y N 2  
EJS F26 C25 SING N N 3  
EJS C28 C10 SING Y N 4  
EJS C25 C12 DOUB Y N 5  
EJS C34 N35 SING Y N 6  
EJS C34 C33 DOUB Y N 7  
EJS N35 N36 SING Y N 8  
EJS O01 C02 DOUB N N 9  
EJS C10 C09 SING N N 10 
EJS C10 C11 DOUB Y N 11 
EJS C12 C11 SING Y N 12 
EJS C12 C13 SING N N 13 
EJS C33 C32 SING Y N 14 
EJS C33 C37 SING Y N 15 
EJS O24 C13 DOUB N N 16 
EJS C09 N08 SING N N 17 
EJS C09 C03 SING N N 18 
EJS N36 C37 DOUB Y N 19 
EJS C32 C31 DOUB Y N 20 
EJS C02 C03 SING N N 21 
EJS C02 N30 SING N N 22 
EJS C37 C38 SING Y N 23 
EJS C13 N14 SING N N 24 
EJS N08 C07 SING N N 25 
EJS C03 C04 SING N N 26 
EJS C31 N30 SING N N 27 
EJS C31 C39 SING Y N 28 
EJS C38 C39 DOUB Y N 29 
EJS N14 C15 SING N N 30 
EJS C07 O29 DOUB N N 31 
EJS C07 N06 SING N N 32 
EJS C21 O20 SING N N 33 
EJS C04 N06 SING N N 34 
EJS C04 C05 SING N N 35 
EJS C15 C16 SING N N 36 
EJS N17 C16 DOUB Y N 37 
EJS N17 C18 SING Y N 38 
EJS O20 C19 SING N N 39 
EJS C16 O23 SING Y N 40 
EJS C19 C18 SING N N 41 
EJS C18 N22 DOUB Y N 42 
EJS O23 N22 SING Y N 43 
EJS C03 H1  SING N N 44 
EJS C04 H2  SING N N 45 
EJS C05 H3  SING N N 46 
EJS C05 H4  SING N N 47 
EJS C05 H5  SING N N 48 
EJS N06 H6  SING N N 49 
EJS N08 H7  SING N N 50 
EJS C09 H8  SING N N 51 
EJS C11 H9  SING N N 52 
EJS N14 H10 SING N N 53 
EJS C15 H11 SING N N 54 
EJS C15 H12 SING N N 55 
EJS C19 H13 SING N N 56 
EJS C19 H14 SING N N 57 
EJS C21 H15 SING N N 58 
EJS C21 H16 SING N N 59 
EJS C21 H17 SING N N 60 
EJS C27 H18 SING N N 61 
EJS C28 H19 SING N N 62 
EJS N30 H20 SING N N 63 
EJS C32 H21 SING N N 64 
EJS C34 H22 SING N N 65 
EJS N35 H23 SING N N 66 
EJS C38 H24 SING N N 67 
EJS C39 H25 SING N N 68 
# 
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 
EJS SMILES           ACDLabs              12.01 "O=C(C1C(NC(=O)NC1c3cc(C(NCc2onc(n2)COC)=O)c(F)cc3)C)Nc4ccc5c(c4)cnn5" 
EJS InChI            InChI                1.03  
"InChI=1S/C25H25FN8O5/c1-12-21(24(36)30-15-4-6-18-14(7-15)9-28-33-18)22(32-25(37)29-12)13-3-5-17(26)16(8-13)23(35)27-10-20-31-19(11-38-2)34-39-20/h3-9,12,21-22H,10-11H2,1-2H3,(H,27,35)(H,28,33)(H,30,36)(H2,29,32,37)/t12-,21+,22-/m0/s1" 
EJS InChIKey         InChI                1.03  XBLIMSJQQFDWSD-QDWRYXNXSA-N 
EJS SMILES_CANONICAL CACTVS               3.385 "COCc1noc(CNC(=O)c2cc(ccc2F)[C@@H]3NC(=O)N[C@@H](C)[C@H]3C(=O)Nc4ccc5n[nH]cc5c4)n1" 
EJS SMILES           CACTVS               3.385 "COCc1noc(CNC(=O)c2cc(ccc2F)[CH]3NC(=O)N[CH](C)[CH]3C(=O)Nc4ccc5n[nH]cc5c4)n1" 
EJS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1[C@H]([C@@H](NC(=O)N1)c2ccc(c(c2)C(=O)NCc3nc(no3)COC)F)C(=O)Nc4ccc5c(c4)c[nH]n5" 
EJS SMILES           "OpenEye OEToolkits" 2.0.6 "CC1C(C(NC(=O)N1)c2ccc(c(c2)C(=O)NCc3nc(no3)COC)F)C(=O)Nc4ccc5c(c4)c[nH]n5" 
# 
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 
EJS "SYSTEMATIC NAME" ACDLabs              12.01 "(4R,5R,6S)-4-[4-fluoro-3-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)phenyl]-N-(2H-indazol-5-yl)-6-methyl-2-oxohexahydropyrimidine-5-carboxamide"                      
EJS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{R},5~{R},6~{S})-4-[4-fluoranyl-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-~{N}-(2~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-1,3-diazinane-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 
EJS "Create component" 2018-01-14 RCSB 
EJS "Initial release"  2018-04-25 RCSB 
# 
