data_6WB # _chem_comp.id 6WB _chem_comp.name "2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H20 N5 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-((2,3-Dihydroxypropyl)(2-(hypoxanthin-9-yl)ethyl)amino)ethylphosphonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-08 _chem_comp.pdbx_modified_date 2021-03-13 _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 361.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6WB _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 5KNT _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 6WB C4 C1 C 0 1 Y N N 26.932 -9.628 -12.436 3.327 0.255 -0.279 C4 6WB 1 6WB C5 C2 C 0 1 Y N N 26.120 -10.181 -11.397 4.438 0.999 0.128 C5 6WB 2 6WB C6 C3 C 0 1 N N N 25.838 -9.357 -10.250 5.494 0.326 0.793 C6 6WB 3 6WB C8 C4 C 0 1 Y N N 26.379 -11.675 -13.002 3.067 2.369 -0.838 C8 6WB 4 6WB N1 N1 N 0 1 N N N 26.352 -8.101 -10.218 5.371 -1.004 1.002 N1 6WB 5 6WB N3 N2 N 0 1 N N N 27.411 -8.336 -12.312 3.285 -1.062 -0.032 N3 6WB 6 6WB O6 O1 O 0 1 N N N 25.162 -9.770 -9.349 6.484 0.930 1.167 O6 6WB 7 6WB C2 C5 C 0 1 N N N 27.115 -7.618 -11.227 4.265 -1.666 0.581 C2 6WB 8 6WB N7 N3 N 0 1 Y N N 25.808 -11.464 -11.810 4.221 2.282 -0.242 N7 6WB 9 6WB N9 N4 N 0 1 Y N N 27.076 -10.590 -13.419 2.476 1.142 -0.879 N9 6WB 10 6WB CAL C6 C 0 1 N N N 27.797 -10.485 -14.648 1.171 0.828 -1.468 CAL 6WB 11 6WB CAJ C7 C 0 1 N N N 29.320 -10.818 -14.496 0.099 0.859 -0.377 CAJ 6WB 12 6WB NAV N5 N 0 1 N N N 30.001 -10.783 -15.744 -1.209 0.545 -0.967 NAV 6WB 13 6WB CAK C8 C 0 1 N N N 29.668 -11.960 -16.556 -2.290 0.761 0.004 CAK 6WB 14 6WB CAM C9 C 0 1 N N N 30.370 -13.202 -16.011 -3.641 0.664 -0.708 CAM 6WB 15 6WB PAX P1 P 0 1 N N N 29.988 -14.684 -17.020 -4.985 0.801 0.517 PAX 6WB 16 6WB OAE O2 O 0 1 N N N 30.580 -14.522 -18.400 -4.797 -0.220 1.572 OAE 6WB 17 6WB OAF O3 O 0 1 N N N 30.564 -15.865 -16.396 -4.958 2.268 1.180 OAF 6WB 18 6WB OAB O4 O 0 1 N N N 28.474 -14.856 -17.104 -6.401 0.568 -0.211 OAB 6WB 19 6WB CAN C10 C 0 1 N N N 31.445 -10.767 -15.535 -1.235 -0.829 -1.486 CAN 6WB 20 6WB CAU C11 C 0 1 N N S 32.071 -9.543 -16.242 -1.125 -1.816 -0.323 CAU 6WB 21 6WB OAD O5 O 0 1 N N N 33.505 -9.583 -16.084 0.178 -1.724 0.258 OAD 6WB 22 6WB CAI C12 C 0 1 N N N 31.573 -8.346 -15.607 -1.354 -3.239 -0.837 CAI 6WB 23 6WB OAC O6 O 0 1 N N N 32.192 -8.282 -14.318 -1.366 -4.148 0.265 OAC 6WB 24 6WB H1 H1 H 0 1 N N N 26.295 -12.595 -13.562 2.640 3.278 -1.236 H1 6WB 25 6WB H2 H2 H 0 1 N N N 26.162 -7.517 -9.429 6.079 -1.488 1.455 H2 6WB 26 6WB H3 H3 H 0 1 N N N 27.499 -6.612 -11.151 4.192 -2.729 0.760 H3 6WB 27 6WB H4 H4 H 0 1 N N N 27.699 -9.456 -15.025 0.932 1.564 -2.234 H4 6WB 28 6WB H5 H5 H 0 1 N N N 27.356 -11.184 -15.374 1.204 -0.166 -1.916 H5 6WB 29 6WB H6 H6 H 0 1 N N N 29.422 -11.825 -14.064 0.338 0.123 0.390 H6 6WB 30 6WB H7 H7 H 0 1 N N N 29.779 -10.081 -13.820 0.066 1.853 0.071 H7 6WB 31 6WB H9 H9 H 0 1 N N N 29.991 -11.787 -17.593 -2.235 0.003 0.785 H9 6WB 32 6WB H10 H10 H 0 1 N N N 28.580 -12.120 -16.533 -2.185 1.750 0.450 H10 6WB 33 6WB H11 H11 H 0 1 N N N 30.036 -13.377 -14.978 -3.729 1.471 -1.435 H11 6WB 34 6WB H12 H12 H 0 1 N N N 31.457 -13.032 -16.022 -3.714 -0.296 -1.220 H12 6WB 35 6WB H13 H13 H 0 1 N N N 31.182 -16.270 -16.993 -5.075 2.989 0.546 H13 6WB 36 6WB H14 H14 H 0 1 N N N 28.202 -14.827 -18.014 -7.163 0.627 0.382 H14 6WB 37 6WB H15 H15 H 0 1 N N N 31.882 -11.688 -15.947 -2.171 -0.999 -2.019 H15 6WB 38 6WB H16 H16 H 0 1 N N N 31.656 -10.712 -14.457 -0.398 -0.976 -2.168 H16 6WB 39 6WB H17 H17 H 0 1 N N N 31.797 -9.560 -17.307 -1.876 -1.577 0.430 H17 6WB 40 6WB H18 H18 H 0 1 N N N 33.848 -10.367 -16.498 0.899 -1.859 -0.371 H18 6WB 41 6WB H19 H19 H 0 1 N N N 31.841 -7.460 -16.202 -2.310 -3.287 -1.359 H19 6WB 42 6WB H20 H20 H 0 1 N N N 30.479 -8.399 -15.501 -0.552 -3.511 -1.523 H20 6WB 43 6WB H21 H21 H 0 1 N N N 31.892 -7.505 -13.860 -1.507 -5.071 0.013 H21 6WB 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 6WB OAE PAX DOUB N N 1 6WB OAB PAX SING N N 2 6WB PAX OAF SING N N 3 6WB PAX CAM SING N N 4 6WB CAK CAM SING N N 5 6WB CAK NAV SING N N 6 6WB CAU OAD SING N N 7 6WB CAU CAI SING N N 8 6WB CAU CAN SING N N 9 6WB NAV CAN SING N N 10 6WB NAV CAJ SING N N 11 6WB CAI OAC SING N N 12 6WB CAL CAJ SING N N 13 6WB CAL N9 SING N N 14 6WB N9 C8 SING Y N 15 6WB N9 C4 SING Y N 16 6WB C8 N7 DOUB Y N 17 6WB C4 N3 SING N N 18 6WB C4 C5 DOUB Y N 19 6WB N3 C2 DOUB N N 20 6WB N7 C5 SING Y N 21 6WB C5 C6 SING N N 22 6WB C2 N1 SING N N 23 6WB C6 N1 SING N N 24 6WB C6 O6 DOUB N N 25 6WB C8 H1 SING N N 26 6WB N1 H2 SING N N 27 6WB C2 H3 SING N N 28 6WB CAL H4 SING N N 29 6WB CAL H5 SING N N 30 6WB CAJ H6 SING N N 31 6WB CAJ H7 SING N N 32 6WB CAK H9 SING N N 33 6WB CAK H10 SING N N 34 6WB CAM H11 SING N N 35 6WB CAM H12 SING N N 36 6WB OAF H13 SING N N 37 6WB OAB H14 SING N N 38 6WB CAN H15 SING N N 39 6WB CAN H16 SING N N 40 6WB CAU H17 SING N N 41 6WB OAD H18 SING N N 42 6WB CAI H19 SING N N 43 6WB CAI H20 SING N N 44 6WB OAC H21 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 6WB InChI InChI 1.03 "InChI=1S/C12H20N5O6P/c18-6-9(19)5-16(3-4-24(21,22)23)1-2-17-8-15-10-11(17)13-7-14-12(10)20/h7-9,18-19H,1-6H2,(H,13,14,20)(H2,21,22,23)/t9-/m0/s1" 6WB InChIKey InChI 1.03 XBILBXZMSMIUBY-VIFPVBQESA-N 6WB SMILES_CANONICAL CACTVS 3.385 "OC[C@@H](O)CN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O" 6WB SMILES CACTVS 3.385 "OC[CH](O)CN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O" 6WB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1nc2c(n1CCN(CCP(=O)(O)O)C[C@@H](CO)O)N=CNC2=O" 6WB SMILES "OpenEye OEToolkits" 2.0.5 "c1nc2c(n1CCN(CCP(=O)(O)O)CC(CO)O)N=CNC2=O" # _pdbx_chem_comp_identifier.comp_id 6WB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic 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 6WB "Create component" 2016-07-08 RCSB 6WB "Modify synonyms" 2016-07-18 RCSB 6WB "Initial release" 2017-07-19 RCSB 6WB "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6WB _pdbx_chem_comp_synonyms.name "2-((2,3-Dihydroxypropyl)(2-(hypoxanthin-9-yl)ethyl)amino)ethylphosphonic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##