data_KYW # _chem_comp.id KYW _chem_comp.name "(N6,N6)-methyl,benzyl-C2-chloro-(alpha,beta)-methylene-ADP" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 Cl N5 O9 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-05 _chem_comp.pdbx_modified_date 2020-07-17 _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 563.822 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KYW _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 6S7H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 KYW N1 N1 N 0 1 Y N N -13.277 23.542 -36.778 -4.849 1.185 -0.544 N1 KYW 1 KYW N3 N2 N 0 1 Y N N -14.763 21.645 -36.828 -2.856 2.349 -0.701 N3 KYW 2 KYW C4 C1 C 0 1 Y N N -14.612 21.605 -35.504 -2.161 1.299 -0.275 C4 KYW 3 KYW C5 C2 C 0 1 Y N N -13.908 22.503 -34.724 -2.842 0.111 0.040 C5 KYW 4 KYW C6 C3 C 0 1 Y N N -13.237 23.543 -35.431 -4.239 0.086 -0.112 C6 KYW 5 KYW C8 C4 C 0 1 Y N N -14.831 21.142 -33.379 -0.732 -0.240 0.396 C8 KYW 6 KYW C20 C5 C 0 1 N N N -11.768 25.518 -35.713 -4.713 -1.497 1.561 C20 KYW 7 KYW C21 C6 C 0 1 N N N -12.019 24.598 -33.455 -6.397 -0.845 -0.052 C21 KYW 8 KYW C22 C7 C 0 1 Y N N -7.753 25.034 -33.194 -8.457 -4.579 0.205 C22 KYW 9 KYW C24 C8 C 0 1 Y N N -9.957 25.860 -32.737 -7.302 -2.933 -1.095 C24 KYW 10 KYW C26 C9 C 0 1 Y N N -9.676 23.730 -33.786 -7.618 -2.597 1.255 C26 KYW 11 KYW PB P1 P 0 1 N N N -17.026 19.653 -28.955 7.444 -2.474 -0.587 PB KYW 12 KYW O1B O1 O 0 1 N N N -15.954 19.736 -27.923 7.831 -3.462 -1.798 O1B KYW 13 KYW O2B O2 O 0 1 N N N -16.472 20.119 -30.319 7.075 -3.274 0.602 O2B KYW 14 KYW O3B O3 O 0 1 N N N -18.222 20.596 -28.724 8.706 -1.539 -0.235 O3B KYW 15 KYW PA P2 P 0 1 N N N -18.891 17.672 -30.454 5.595 -0.313 0.290 PA KYW 16 KYW O1A O4 O 0 1 N N N -19.371 16.237 -30.561 5.226 -1.112 1.480 O1A KYW 17 KYW O2A O5 O 0 1 N N N -20.157 18.517 -30.211 6.857 0.623 0.643 O2A KYW 18 KYW C3A C10 C 0 1 N N N -17.697 18.004 -29.149 6.033 -1.431 -1.081 C3A KYW 19 KYW "O5'" O6 O 0 1 N N N -18.257 18.156 -31.813 4.349 0.608 -0.145 "O5'" KYW 20 KYW "C5'" C11 C 0 1 N N N -17.023 17.576 -32.273 3.703 1.517 0.748 "C5'" KYW 21 KYW "C4'" C12 C 0 1 N N R -16.793 17.817 -33.738 2.564 2.230 0.016 "C4'" KYW 22 KYW "O4'" O7 O 0 1 N N N -16.879 19.227 -34.021 1.531 1.287 -0.317 "O4'" KYW 23 KYW "C3'" C13 C 0 1 N N S -15.385 17.418 -34.176 1.937 3.296 0.934 "C3'" KYW 24 KYW "O3'" O8 O 0 1 N N N -15.306 16.015 -34.392 2.058 4.594 0.349 "O3'" KYW 25 KYW "C2'" C14 C 0 1 N N R -15.151 18.308 -35.387 0.449 2.882 1.036 "C2'" KYW 26 KYW "O2'" O9 O 0 1 N N N -15.682 17.757 -36.574 -0.406 4.025 0.975 "O2'" KYW 27 KYW "C1'" C15 C 0 1 N N R -15.961 19.561 -35.036 0.274 1.990 -0.225 "C1'" KYW 28 KYW N9 N3 N 0 1 Y N N -15.182 20.715 -34.631 -0.833 1.047 -0.040 N9 KYW 29 KYW N7 N4 N 0 1 Y N N -14.076 22.213 -33.375 -1.911 -0.788 0.442 N7 KYW 30 KYW N6 N5 N 0 1 N N N -12.398 24.489 -34.868 -4.963 -1.056 0.182 N6 KYW 31 KYW C2 C16 C 0 1 Y N N -14.074 22.650 -37.351 -4.166 2.280 -0.827 C2 KYW 32 KYW C23 C17 C 0 1 Y N N -8.583 26.023 -32.701 -7.970 -4.140 -1.012 C23 KYW 33 KYW C25 C18 C 0 1 Y N N -10.522 24.715 -33.287 -7.121 -2.164 0.040 C25 KYW 34 KYW C27 C19 C 0 1 Y N N -8.302 23.889 -33.739 -8.281 -3.807 1.338 C27 KYW 35 KYW CL2 CL1 CL 0 0 N N N -14.237 22.823 -39.077 -5.026 3.681 -1.388 CL2 KYW 36 KYW H8 H1 H 0 1 N N N -15.148 20.641 -32.476 0.191 -0.733 0.665 H8 KYW 37 KYW H1 H2 H 0 1 N N N -11.142 26.173 -35.089 -5.008 -0.708 2.253 H1 KYW 38 KYW H2 H3 H 0 1 N N N -11.143 25.033 -36.477 -5.294 -2.396 1.765 H2 KYW 39 KYW H3 H4 H 0 1 N N N -12.549 26.117 -36.204 -3.652 -1.713 1.686 H3 KYW 40 KYW H5 H5 H 0 1 N N N -12.497 25.491 -33.025 -6.791 -0.162 0.701 H5 KYW 41 KYW H4 H6 H 0 1 N N N -12.369 23.702 -32.922 -6.545 -0.417 -1.043 H4 KYW 42 KYW H21 H7 H 0 1 N N N -6.681 25.155 -33.153 -8.979 -5.522 0.269 H21 KYW 43 KYW H23 H8 H 0 1 N N N -10.597 26.631 -32.333 -6.921 -2.590 -2.046 H23 KYW 44 KYW H25 H9 H 0 1 N N N -10.096 22.832 -34.215 -7.480 -1.994 2.140 H25 KYW 45 KYW H6 H10 H 0 1 N N N -15.154 20.059 -28.322 8.576 -4.048 -1.606 H6 KYW 46 KYW H7 H11 H 0 1 N N N -18.300 21.195 -29.457 9.003 -0.986 -0.970 H7 KYW 47 KYW H9 H12 H 0 1 N N N -20.918 17.949 -30.187 7.154 1.176 -0.092 H9 KYW 48 KYW H3A2 H13 H 0 0 N N N -18.185 17.745 -28.198 6.305 -0.843 -1.957 H3A2 KYW 49 KYW H3A1 H14 H 0 0 N N N -16.844 17.331 -29.319 5.179 -2.065 -1.320 H3A1 KYW 50 KYW "H5'2" H15 H 0 0 N N N -17.053 16.491 -32.093 3.300 0.966 1.598 "H5'2" KYW 51 KYW "H5'1" H16 H 0 0 N N N -16.191 18.019 -31.706 4.425 2.254 1.102 "H5'1" KYW 52 KYW "H4'" H17 H 0 1 N N N -17.533 17.257 -34.328 2.944 2.699 -0.892 "H4'" KYW 53 KYW "H3'" H18 H 0 1 N N N -14.679 17.713 -33.385 2.406 3.277 1.918 "H3'" KYW 54 KYW "HO3'" H19 H 0 0 N N N -15.467 15.559 -33.575 1.679 5.305 0.885 "HO3'" KYW 55 KYW "H2'" H20 H 0 1 N N N -14.084 18.556 -35.484 0.266 2.309 1.946 "H2'" KYW 56 KYW "HO2'" H21 H 0 0 N N N -15.192 16.978 -36.809 -0.333 4.612 1.739 "HO2'" KYW 57 KYW "H1'" H22 H 0 1 N N N -16.527 19.837 -35.938 0.109 2.604 -1.110 "H1'" KYW 58 KYW H22 H23 H 0 1 N N N -8.158 26.925 -32.287 -8.110 -4.741 -1.898 H22 KYW 59 KYW H26 H24 H 0 1 N N N -7.657 23.116 -34.129 -8.662 -4.149 2.289 H26 KYW 60 # # 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 KYW CL2 C2 SING N N 1 KYW C2 N3 DOUB Y N 2 KYW C2 N1 SING Y N 3 KYW N3 C4 SING Y N 4 KYW N1 C6 DOUB Y N 5 KYW "O2'" "C2'" SING N N 6 KYW C20 N6 SING N N 7 KYW C4 C5 DOUB Y N 8 KYW C4 N9 SING Y N 9 KYW C6 N6 SING N N 10 KYW C6 C5 SING Y N 11 KYW "C2'" "C1'" SING N N 12 KYW "C2'" "C3'" SING N N 13 KYW "C1'" N9 SING N N 14 KYW "C1'" "O4'" SING N N 15 KYW N6 C21 SING N N 16 KYW C5 N7 SING Y N 17 KYW N9 C8 SING Y N 18 KYW "O3'" "C3'" SING N N 19 KYW "C3'" "C4'" SING N N 20 KYW "O4'" "C4'" SING N N 21 KYW C26 C27 DOUB Y N 22 KYW C26 C25 SING Y N 23 KYW C27 C22 SING Y N 24 KYW "C4'" "C5'" SING N N 25 KYW C21 C25 SING N N 26 KYW C8 N7 DOUB Y N 27 KYW C25 C24 DOUB Y N 28 KYW C22 C23 DOUB Y N 29 KYW C24 C23 SING Y N 30 KYW "C5'" "O5'" SING N N 31 KYW "O5'" PA SING N N 32 KYW O1A PA DOUB N N 33 KYW PA O2A SING N N 34 KYW PA C3A SING N N 35 KYW O2B PB DOUB N N 36 KYW C3A PB SING N N 37 KYW PB O3B SING N N 38 KYW PB O1B SING N N 39 KYW C8 H8 SING N N 40 KYW C20 H1 SING N N 41 KYW C20 H2 SING N N 42 KYW C20 H3 SING N N 43 KYW C21 H5 SING N N 44 KYW C21 H4 SING N N 45 KYW C22 H21 SING N N 46 KYW C24 H23 SING N N 47 KYW C26 H25 SING N N 48 KYW O1B H6 SING N N 49 KYW O3B H7 SING N N 50 KYW O2A H9 SING N N 51 KYW C3A H3A2 SING N N 52 KYW C3A H3A1 SING N N 53 KYW "C5'" "H5'2" SING N N 54 KYW "C5'" "H5'1" SING N N 55 KYW "C4'" "H4'" SING N N 56 KYW "C3'" "H3'" SING N N 57 KYW "O3'" "HO3'" SING N N 58 KYW "C2'" "H2'" SING N N 59 KYW "O2'" "HO2'" SING N N 60 KYW "C1'" "H1'" SING N N 61 KYW C23 H22 SING N N 62 KYW C27 H26 SING N N 63 # # 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 KYW InChI InChI 1.03 "InChI=1S/C19H24ClN5O9P2/c1-24(7-11-5-3-2-4-6-11)16-13-17(23-19(20)22-16)25(9-21-13)18-15(27)14(26)12(34-18)8-33-36(31,32)10-35(28,29)30/h2-6,9,12,14-15,18,26-27H,7-8,10H2,1H3,(H,31,32)(H2,28,29,30)/t12-,14-,15-,18-/m1/s1" KYW InChIKey InChI 1.03 NRCRRUYZIFHEBT-SCFUHWHPSA-N KYW SMILES_CANONICAL CACTVS 3.385 "CN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[C@@H]4O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]4O" KYW SMILES CACTVS 3.385 "CN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[CH]4O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]4O" KYW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(Cc1ccccc1)c2c3c(nc(n2)Cl)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O" KYW SMILES "OpenEye OEToolkits" 2.0.7 "CN(Cc1ccccc1)c2c3c(nc(n2)Cl)n(cn3)C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id KYW _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~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[methyl-(phenylmethyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KYW "Create component" 2019-07-05 EBI KYW "Initial release" 2020-07-22 RCSB ##