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 #