data_6WC # _chem_comp.id 6WC _chem_comp.name "[2-[(6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 N4 O9 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-08 _chem_comp.pdbx_modified_date 2017-07-14 _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 412.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6WC _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 5KNX _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 6WC C4 C1 C 0 1 Y N N 21.517 54.516 15.217 3.384 -0.654 -0.368 C4 6WC 1 6WC C5 C2 C 0 1 Y N N 21.151 55.299 16.302 4.470 0.208 -0.191 C5 6WC 2 6WC C6 C3 C 0 1 N N N 21.834 55.171 17.488 5.597 -0.265 0.527 C6 6WC 3 6WC C8 C4 C 0 1 Y N N 19.829 55.780 14.535 2.970 1.288 -1.320 C8 6WC 4 6WC N1 N1 N 0 1 N N N 22.871 54.279 17.603 5.564 -1.528 1.007 N1 6WC 5 6WC N3 N2 N 0 1 N N N 22.527 53.640 15.315 3.433 -1.894 0.140 N3 6WC 6 6WC OAD O1 O 0 1 N N N 22.753 48.558 11.739 -2.589 5.076 0.530 OAD 6WC 7 6WC PAY P1 P 0 1 N N N 21.842 48.997 10.605 -2.319 3.533 0.159 PAY 6WC 8 6WC OAE O2 O 0 1 N N N 21.356 47.779 9.837 -3.707 2.717 0.213 OAE 6WC 9 6WC OAB O3 O 0 1 N N N 22.607 49.930 9.681 -1.749 3.446 -1.204 OAB 6WC 10 6WC CAL C5 C 0 1 N N N 20.392 49.897 11.292 -1.146 2.816 1.355 CAL 6WC 11 6WC OAR O4 O 0 1 N N N 20.795 51.245 11.589 -0.907 1.446 1.026 OAR 6WC 12 6WC CAJ C6 C 0 1 N N N 20.302 51.738 12.825 -0.057 1.261 -0.108 CAJ 6WC 13 6WC CAW C7 C 0 1 N N N 19.766 53.167 12.559 0.129 -0.236 -0.367 CAW 6WC 14 6WC CAK C8 C 0 1 N N N 18.338 53.347 13.117 -1.213 -0.855 -0.762 CAK 6WC 15 6WC OAS O5 O 0 1 N N N 17.415 53.059 12.042 -2.119 -0.772 0.340 OAS 6WC 16 6WC CAM C9 C 0 1 N N N 16.623 54.165 11.634 -3.409 -1.326 0.076 CAM 6WC 17 6WC PAZ P2 P 0 1 N N N 14.905 53.557 11.407 -3.305 -3.146 0.092 PAZ 6WC 18 6WC OAF O6 O 0 1 N N N 13.930 54.551 11.990 -4.759 -3.770 -0.206 OAF 6WC 19 6WC OAG O7 O 0 1 N N N 14.727 52.222 12.107 -2.269 -3.634 -1.039 OAG 6WC 20 6WC OAC O8 O 0 1 N N N 14.619 53.376 9.927 -2.836 -3.601 1.420 OAC 6WC 21 6WC CAN C10 C 0 1 N N N 20.778 54.243 12.900 1.136 -0.435 -1.502 CAN 6WC 22 6WC N9 N3 N 0 1 Y N N 20.692 54.844 14.233 2.451 0.051 -1.078 N9 6WC 23 6WC C2 C11 C 0 1 N N N 23.244 53.484 16.496 4.477 -2.313 0.799 C2 6WC 24 6WC O6 O9 O 0 1 N N N 21.462 55.973 18.596 6.569 0.449 0.708 O6 6WC 25 6WC N7 N4 N 0 1 Y N N 20.052 56.110 15.851 4.158 1.378 -0.796 N7 6WC 26 6WC H1 H1 H 0 1 N N N 19.087 56.209 13.879 2.470 2.075 -1.865 H1 6WC 27 6WC H2 H2 H 0 1 N N N 23.362 54.192 18.470 6.323 -1.876 1.501 H2 6WC 28 6WC H3 H3 H 0 1 N N N 23.608 48.958 11.632 -3.205 5.522 -0.067 H3 6WC 29 6WC H4 H4 H 0 1 N N N 21.629 47.846 8.930 -4.138 2.731 1.078 H4 6WC 30 6WC H5 H5 H 0 1 N N N 19.577 49.907 10.554 -0.207 3.367 1.319 H5 6WC 31 6WC H6 H6 H 0 1 N N N 20.048 49.401 12.211 -1.566 2.880 2.359 H6 6WC 32 6WC H7 H7 H 0 1 N N N 19.491 51.092 13.193 -0.511 1.727 -0.982 H7 6WC 33 6WC H8 H8 H 0 1 N N N 21.111 51.770 13.569 0.913 1.719 0.086 H8 6WC 34 6WC H9 H9 H 0 1 N N N 19.649 53.222 11.467 0.500 -0.718 0.537 H9 6WC 35 6WC H10 H10 H 0 1 N N N 18.198 54.381 13.466 -1.627 -0.315 -1.613 H10 6WC 36 6WC H11 H11 H 0 1 N N N 18.170 52.652 13.953 -1.065 -1.901 -1.033 H11 6WC 37 6WC H12 H12 H 0 1 N N N 17.006 54.572 10.687 -4.111 -0.995 0.842 H12 6WC 38 6WC H13 H13 H 0 1 N N N 16.646 54.949 12.406 -3.755 -0.991 -0.902 H13 6WC 39 6WC H14 H14 H 0 1 N N N 13.342 54.855 11.309 -4.778 -4.737 -0.212 H14 6WC 40 6WC H15 H15 H 0 1 N N N 14.476 51.562 11.472 -2.513 -3.371 -1.937 H15 6WC 41 6WC H16 H16 H 0 1 N N N 21.779 53.799 12.801 1.202 -1.496 -1.746 H16 6WC 42 6WC H17 H17 H 0 1 N N N 20.662 55.052 12.164 0.809 0.120 -2.380 H17 6WC 43 6WC H18 H18 H 0 1 N N N 24.059 52.779 16.565 4.477 -3.319 1.192 H18 6WC 44 # 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 6WC OAB PAY DOUB N N 1 6WC OAE PAY SING N N 2 6WC OAC PAZ DOUB N N 3 6WC PAY CAL SING N N 4 6WC PAY OAD SING N N 5 6WC CAL OAR SING N N 6 6WC PAZ CAM SING N N 7 6WC PAZ OAF SING N N 8 6WC PAZ OAG SING N N 9 6WC OAR CAJ SING N N 10 6WC CAM OAS SING N N 11 6WC OAS CAK SING N N 12 6WC CAW CAJ SING N N 13 6WC CAW CAN SING N N 14 6WC CAW CAK SING N N 15 6WC CAN N9 SING N N 16 6WC N9 C8 SING Y N 17 6WC N9 C4 SING Y N 18 6WC C8 N7 DOUB Y N 19 6WC C4 N3 SING N N 20 6WC C4 C5 DOUB Y N 21 6WC N3 C2 DOUB N N 22 6WC N7 C5 SING Y N 23 6WC C5 C6 SING N N 24 6WC C2 N1 SING N N 25 6WC C6 N1 SING N N 26 6WC C6 O6 DOUB N N 27 6WC C8 H1 SING N N 28 6WC N1 H2 SING N N 29 6WC OAD H3 SING N N 30 6WC OAE H4 SING N N 31 6WC CAL H5 SING N N 32 6WC CAL H6 SING N N 33 6WC CAJ H7 SING N N 34 6WC CAJ H8 SING N N 35 6WC CAW H9 SING N N 36 6WC CAK H10 SING N N 37 6WC CAK H11 SING N N 38 6WC CAM H12 SING N N 39 6WC CAM H13 SING N N 40 6WC OAF H14 SING N N 41 6WC OAG H15 SING N N 42 6WC CAN H16 SING N N 43 6WC CAN H17 SING N N 44 6WC C2 H18 SING N N 45 # 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 6WC InChI InChI 1.03 "InChI=1S/C11H18N4O9P2/c16-11-9-10(12-4-13-11)15(5-14-9)1-8(2-23-6-25(17,18)19)3-24-7-26(20,21)22/h4-5,8H,1-3,6-7H2,(H,12,13,16)(H2,17,18,19)(H2,20,21,22)" 6WC InChIKey InChI 1.03 UAIJWVVEDWVBMI-UHFFFAOYSA-N 6WC SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)COCC(COC[P](O)(O)=O)Cn1cnc2C(=O)NC=Nc12" 6WC SMILES CACTVS 3.385 "O[P](O)(=O)COCC(COC[P](O)(O)=O)Cn1cnc2C(=O)NC=Nc12" 6WC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)N=CNC2=O" 6WC SMILES "OpenEye OEToolkits" 2.0.5 "c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)N=CNC2=O" # 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 6WC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[2-[(6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]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 6WC "Create component" 2016-07-08 RCSB 6WC "Initial release" 2017-07-19 RCSB #