data_CUX # _chem_comp.id CUX _chem_comp.name "2-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-[(~{R})-(4-chlorophenyl)-oxidanyl-methyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanal" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 Cl N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-16 _chem_comp.pdbx_modified_date 2019-06-14 _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 418.831 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CUX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6K1S _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 CUX C4 C1 C 0 1 Y N N -14.915 -102.555 -3.260 2.432 -0.632 -0.538 C4 CUX 1 CUX C5 C2 C 0 1 Y N N -13.614 -102.448 -3.554 3.202 0.414 0.001 C5 CUX 2 CUX C6 C3 C 0 1 Y N N -12.773 -103.438 -3.167 4.565 0.485 -0.325 C6 CUX 3 CUX N1 N1 N 0 1 Y N N -13.205 -104.471 -2.428 5.069 -0.444 -1.133 N1 CUX 4 CUX N3 N2 N 0 1 Y N N -15.393 -103.575 -2.542 3.028 -1.514 -1.339 N3 CUX 5 CUX CBB C4 C 0 1 N N N -11.542 -102.983 -5.946 7.425 2.736 0.502 CBB CUX 6 CUX CBA C5 C 0 1 N N N -10.841 -103.136 -4.588 6.785 1.550 -0.174 CBA CUX 7 CUX NAA N3 N 0 1 N N N -11.453 -103.345 -3.398 5.365 1.495 0.180 NAA CUX 8 CUX C2 C6 C 0 1 Y N N -14.551 -104.588 -2.093 4.309 -1.410 -1.618 C2 CUX 9 CUX CAI C7 C 0 1 Y N N -13.466 -101.315 -4.263 2.293 1.208 0.825 CAI CUX 10 CUX CAH C8 C 0 1 Y N N -14.651 -100.751 -4.403 1.085 0.627 0.740 CAH CUX 11 CUX NAG N4 N 0 1 Y N N -15.547 -101.514 -3.769 1.155 -0.472 -0.076 NAG CUX 12 CUX CAK C9 C 0 1 N N R -16.991 -101.285 -3.621 0.028 -1.351 -0.400 CAK CUX 13 CUX OAL O1 O 0 1 N N N -17.472 -101.261 -4.939 -1.227 -0.690 -0.129 OAL CUX 14 CUX CAP C10 C 0 1 N N R -17.275 -99.894 -3.139 0.003 -2.577 0.547 CAP CUX 15 CUX OAQ O2 O 0 1 N N N -17.213 -99.805 -1.711 0.836 -3.625 0.047 OAQ CUX 16 CUX CAN C11 C 0 1 N N S -18.678 -99.655 -3.654 -1.489 -2.990 0.504 CAN CUX 17 CUX OAO O3 O 0 1 N N N -19.691 -100.041 -2.696 -1.686 -4.059 -0.423 OAO CUX 18 CUX CAM C12 C 0 1 N N R -18.733 -100.573 -4.871 -2.218 -1.719 0.026 CAM CUX 19 CUX CAR C13 C 0 1 N N R -18.945 -99.782 -6.184 -3.254 -1.291 1.067 CAR CUX 20 CUX OAS O4 O 0 1 N N N -17.866 -98.845 -6.367 -4.216 -2.334 1.239 OAS CUX 21 CUX CAT C14 C 0 1 Y N N -20.253 -99.207 -6.224 -3.949 -0.039 0.598 CAT CUX 22 CUX CAU C15 C 0 1 Y N N -21.356 -100.077 -6.259 -3.500 1.199 1.019 CAU CUX 23 CUX CAV C16 C 0 1 Y N N -22.659 -99.611 -6.299 -4.137 2.348 0.589 CAV CUX 24 CUX CAW C17 C 0 1 Y N N -22.891 -98.254 -6.311 -5.225 2.259 -0.262 CAW CUX 25 CUX CLA CL1 CL 0 0 N N N -24.502 -97.702 -6.366 -6.025 3.701 -0.802 CLA CUX 26 CUX CAX C18 C 0 1 Y N N -21.819 -97.359 -6.273 -5.674 1.020 -0.682 CAX CUX 27 CUX CAY C19 C 0 1 Y N N -20.498 -97.828 -6.236 -5.032 -0.128 -0.256 CAY CUX 28 CUX H1 H1 H 0 1 N N N -11.975 -103.664 -6.664 7.015 3.725 0.360 H1 CUX 29 CUX H4 H4 H 0 1 N N N -10.153 -103.985 -4.712 6.887 1.649 -1.254 H4 CUX 30 CUX H5 H5 H 0 1 N N N -14.922 -105.421 -1.515 4.759 -2.144 -2.270 H5 CUX 31 CUX H6 H6 H 0 1 N N N -12.535 -100.931 -4.652 2.543 2.093 1.392 H6 CUX 32 CUX H7 H7 H 0 1 N N N -14.860 -99.835 -4.936 0.192 0.975 1.238 H7 CUX 33 CUX H8 H8 H 0 1 N N N -17.474 -102.046 -2.990 0.079 -1.671 -1.441 H8 CUX 34 CUX H9 H9 H 0 1 N N N -16.579 -99.183 -3.609 0.300 -2.295 1.557 H9 CUX 35 CUX H10 H10 H 0 1 N N N -16.321 -99.960 -1.422 0.853 -4.414 0.606 H10 CUX 36 CUX H11 H11 H 0 1 N N N -18.799 -98.606 -3.964 -1.833 -3.279 1.497 H11 CUX 37 CUX H12 H12 H 0 1 N N N -19.650 -99.465 -1.942 -1.201 -4.866 -0.201 H12 CUX 38 CUX H13 H13 H 0 1 N N N -19.558 -101.291 -4.748 -2.707 -1.910 -0.929 H13 CUX 39 CUX H14 H14 H 0 1 N N N -18.882 -100.519 -6.998 -2.756 -1.096 2.017 H14 CUX 40 CUX H15 H15 H 0 1 N N N -17.036 -99.305 -6.327 -4.699 -2.560 0.433 H15 CUX 41 CUX H16 H16 H 0 1 N N N -21.182 -101.143 -6.255 -2.652 1.269 1.683 H16 CUX 42 CUX H17 H17 H 0 1 N N N -23.486 -100.306 -6.321 -3.787 3.315 0.918 H17 CUX 43 CUX H18 H18 H 0 1 N N N -22.009 -96.296 -6.272 -6.522 0.949 -1.346 H18 CUX 44 CUX H19 H19 H 0 1 N N N -19.674 -97.130 -6.217 -5.382 -1.096 -0.584 H19 CUX 45 CUX H20 H20 H 0 1 N N N -10.261 -102.210 -4.456 7.278 0.635 0.156 H20 CUX 46 CUX H21 H21 H 0 1 N N N -11.073 -104.207 -3.062 4.984 2.166 0.768 H21 CUX 47 CUX O5 O5 O 0 1 N Y N ? ? ? 8.396 2.580 1.203 O5 CUX 48 # # 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 CUX OAS CAR SING N N 1 CUX CLA CAW SING N N 2 CUX CAW CAV DOUB Y N 3 CUX CAW CAX SING Y N 4 CUX CAV CAU SING Y N 5 CUX CAX CAY DOUB Y N 6 CUX CAU CAT DOUB Y N 7 CUX CAY CAT SING Y N 8 CUX CAT CAR SING N N 9 CUX CAR CAM SING N N 10 CUX CBB CBA SING N N 11 CUX OAL CAM SING N N 12 CUX OAL CAK SING N N 13 CUX CAM CAN SING N N 14 CUX CBA NAA SING N N 15 CUX CAH CAI DOUB Y N 16 CUX CAH NAG SING Y N 17 CUX CAI C5 SING Y N 18 CUX NAG CAK SING N N 19 CUX NAG C4 SING Y N 20 CUX CAN CAP SING N N 21 CUX CAN OAO SING N N 22 CUX CAK CAP SING N N 23 CUX C5 C4 DOUB Y N 24 CUX C5 C6 SING Y N 25 CUX NAA C6 SING N N 26 CUX C4 N3 SING Y N 27 CUX C6 N1 DOUB Y N 28 CUX CAP OAQ SING N N 29 CUX N3 C2 DOUB Y N 30 CUX N1 C2 SING Y N 31 CUX CBB H1 SING N N 32 CUX CBA H4 SING N N 33 CUX C2 H5 SING N N 34 CUX CAI H6 SING N N 35 CUX CAH H7 SING N N 36 CUX CAK H8 SING N N 37 CUX CAP H9 SING N N 38 CUX OAQ H10 SING N N 39 CUX CAN H11 SING N N 40 CUX OAO H12 SING N N 41 CUX CAM H13 SING N N 42 CUX CAR H14 SING N N 43 CUX OAS H15 SING N N 44 CUX CAU H16 SING N N 45 CUX CAV H17 SING N N 46 CUX CAX H18 SING N N 47 CUX CAY H19 SING N N 48 CUX CBA H20 SING N N 49 CUX NAA H21 SING N N 50 CUX CBB O5 DOUB N N 51 # # 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 CUX InChI InChI 1.03 "InChI=1S/C19H19ClN4O5/c20-11-3-1-10(2-4-11)13(26)16-14(27)15(28)19(29-16)24-7-5-12-17(21-6-8-25)22-9-23-18(12)24/h1-5,7-9,13-16,19,26-28H,6H2,(H,21,22,23)/t13-,14+,15-,16-,19-/m1/s1" CUX InChIKey InChI 1.03 XDGPGIJAAMLWOB-PPLBCVRQSA-N CUX SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1[C@H](O)c2ccc(Cl)cc2)n3ccc4c(NCC=O)ncnc34" CUX SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](O[CH]1[CH](O)c2ccc(Cl)cc2)n3ccc4c(NCC=O)ncnc34" CUX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4NCC=O)O)O)O)Cl" CUX SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(C2C(C(C(O2)n3ccc4c3ncnc4NCC=O)O)O)O)Cl" # _pdbx_chem_comp_identifier.comp_id CUX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-[(~{R})-(4-chlorophenyl)-oxidanyl-methyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanal" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CUX "Create component" 2019-05-16 PDBJ CUX "Modify model coordinates code" 2019-05-28 PDBJ CUX "Initial release" 2019-06-19 RCSB ##