data_6W8 # _chem_comp.id 6W8 _chem_comp.name "[(3~{S},4~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N6 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[3S,4R]-(4-(Guanin-9-yl)pyrrolidin-3-yl)oxymethanephosphonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 330.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6W8 _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 5KNQ _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 6W8 C4 C1 C 0 1 Y N N 55.681 105.520 104.080 1.686 0.317 -0.304 C4 6W8 1 6W8 C5 C2 C 0 1 Y N N 55.919 106.477 105.060 2.576 0.457 0.767 C5 6W8 2 6W8 C6 C3 C 0 1 N N N 56.515 106.061 106.339 3.681 -0.422 0.848 C6 6W8 3 6W8 C8 C4 C 0 1 Y N N 55.005 107.455 103.229 1.041 1.969 1.005 C8 6W8 4 6W8 N1 N1 N 0 1 N N N 56.836 104.716 106.557 3.828 -1.359 -0.115 N1 6W8 5 6W8 N2 N2 N 0 1 N N N 56.894 102.339 105.707 3.102 -2.407 -2.097 N2 6W8 6 6W8 N3 N3 N 0 1 N N N 55.998 104.174 104.285 1.896 -0.636 -1.220 N3 6W8 7 6W8 OAD O1 O 0 1 N N N 49.725 109.097 101.111 -4.176 -2.484 0.677 OAD 6W8 8 6W8 PAV P1 P 0 1 N N N 50.883 108.330 100.610 -2.888 -1.629 0.227 PAV 6W8 9 6W8 OAE O2 O 0 1 N N N 51.948 109.337 100.422 -1.578 -2.563 0.281 OAE 6W8 10 6W8 OAC O3 O 0 1 N N N 50.503 107.917 99.238 -3.083 -1.133 -1.154 OAC 6W8 11 6W8 CAI C5 C 0 1 N N N 51.369 106.933 101.675 -2.674 -0.214 1.356 CAI 6W8 12 6W8 OAN O4 O 0 1 N N N 52.820 106.821 101.636 -1.531 0.545 0.956 OAN 6W8 13 6W8 CAS C6 C 0 1 N N S 53.339 105.477 101.528 -1.743 1.346 -0.208 CAS 6W8 14 6W8 CAG C7 C 0 1 N N N 53.186 105.022 100.075 -2.105 2.800 0.185 CAG 6W8 15 6W8 NAL N4 N 0 1 N N N 54.635 105.355 99.464 -1.701 3.586 -1.009 NAL 6W8 16 6W8 CAH C8 C 0 1 N N N 55.397 106.057 100.597 -0.435 2.983 -1.480 CAH 6W8 17 6W8 CAT C9 C 0 1 N N R 54.759 105.458 101.806 -0.426 1.520 -1.000 CAT 6W8 18 6W8 N9 N5 N 0 1 Y N N 55.140 106.177 103.050 0.727 1.277 -0.129 N9 6W8 19 6W8 C2 C10 C 0 1 N N N 56.574 103.732 105.508 2.927 -1.446 -1.134 C2 6W8 20 6W8 O6 O5 O 0 1 N N N 56.767 107.008 107.347 4.482 -0.336 1.763 O6 6W8 21 6W8 N7 N6 N 0 1 Y N N 55.475 107.732 104.502 2.128 1.483 1.530 N7 6W8 22 6W8 H1 H1 H 0 1 N N N 54.604 108.166 102.522 0.472 2.794 1.407 H1 6W8 23 6W8 H2 H2 H 0 1 N N N 57.242 104.430 107.425 4.578 -1.973 -0.080 H2 6W8 24 6W8 H3 H3 H 0 1 N N N 56.711 101.675 104.982 2.468 -2.482 -2.829 H3 6W8 25 6W8 H4 H4 H 0 1 N N N 57.299 102.037 106.570 3.858 -3.012 -2.047 H4 6W8 26 6W8 H5 H5 H 0 1 N N N 49.051 109.128 100.442 -4.351 -3.254 0.119 H5 6W8 27 6W8 H6 H6 H 0 1 N N N 52.111 109.457 99.494 -1.389 -2.924 1.158 H6 6W8 28 6W8 H7 H7 H 0 1 N N N 51.036 107.117 102.707 -3.560 0.419 1.319 H7 6W8 29 6W8 H8 H8 H 0 1 N N N 50.913 106.004 101.303 -2.530 -0.579 2.373 H8 6W8 30 6W8 H9 H9 H 0 1 N N N 52.797 104.789 102.194 -2.517 0.910 -0.839 H9 6W8 31 6W8 H10 H10 H 0 1 N N N 52.396 105.588 99.560 -3.176 2.895 0.364 H10 6W8 32 6W8 H11 H11 H 0 1 N N N 52.965 103.946 100.015 -1.540 3.113 1.063 H11 6W8 33 6W8 H12 H12 H 0 1 N N N 55.104 104.514 99.194 -2.410 3.543 -1.726 H12 6W8 34 6W8 H14 H14 H 0 1 N N N 56.473 105.831 100.557 -0.390 3.017 -2.568 H14 6W8 35 6W8 H15 H15 H 0 1 N N N 55.250 107.147 100.564 0.412 3.519 -1.053 H15 6W8 36 6W8 H16 H16 H 0 1 N N N 55.092 104.413 101.892 -0.406 0.842 -1.853 H16 6W8 37 # # 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 6W8 OAC PAV DOUB N N 1 6W8 NAL CAG SING N N 2 6W8 NAL CAH SING N N 3 6W8 CAG CAS SING N N 4 6W8 OAE PAV SING N N 5 6W8 CAH CAT SING N N 6 6W8 PAV OAD SING N N 7 6W8 PAV CAI SING N N 8 6W8 CAS OAN SING N N 9 6W8 CAS CAT SING N N 10 6W8 OAN CAI SING N N 11 6W8 CAT N9 SING N N 12 6W8 N9 C8 SING Y N 13 6W8 N9 C4 SING Y N 14 6W8 C8 N7 DOUB Y N 15 6W8 C4 N3 SING N N 16 6W8 C4 C5 DOUB Y N 17 6W8 N3 C2 DOUB N N 18 6W8 N7 C5 SING Y N 19 6W8 C5 C6 SING N N 20 6W8 C2 N2 SING N N 21 6W8 C2 N1 SING N N 22 6W8 C6 N1 SING N N 23 6W8 C6 O6 DOUB N N 24 6W8 C8 H1 SING N N 25 6W8 N1 H2 SING N N 26 6W8 N2 H3 SING N N 27 6W8 N2 H4 SING N N 28 6W8 OAD H5 SING N N 29 6W8 OAE H6 SING N N 30 6W8 CAI H7 SING N N 31 6W8 CAI H8 SING N N 32 6W8 CAS H9 SING N N 33 6W8 CAG H10 SING N N 34 6W8 CAG H11 SING N N 35 6W8 NAL H12 SING N N 36 6W8 CAH H14 SING N N 37 6W8 CAH H15 SING N N 38 6W8 CAT H16 SING N N 39 # # 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 6W8 InChI InChI 1.03 "InChI=1S/C10H15N6O5P/c11-10-14-8-7(9(17)15-10)13-3-16(8)5-1-12-2-6(5)21-4-22(18,19)20/h3,5-6,12H,1-2,4H2,(H2,18,19,20)(H3,11,14,15,17)/t5-,6+/m1/s1" 6W8 InChIKey InChI 1.03 LMOOKHOOULQCAZ-RITPCOANSA-N 6W8 SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CNC[C@@H]3OC[P](O)(O)=O" 6W8 SMILES CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3CNC[CH]3OC[P](O)(O)=O" 6W8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1nc2c(n1[C@@H]3CNC[C@@H]3OCP(=O)(O)O)N=C(NC2=O)N" 6W8 SMILES "OpenEye OEToolkits" 2.0.5 "c1nc2c(n1C3CNCC3OCP(=O)(O)O)N=C(NC2=O)N" # _pdbx_chem_comp_identifier.comp_id 6W8 _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 "[(3~{S},4~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic 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 6W8 "Create component" 2016-07-08 RCSB 6W8 "Modify synonyms" 2016-07-18 RCSB 6W8 "Initial release" 2017-09-20 RCSB 6W8 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6W8 _pdbx_chem_comp_synonyms.name "[3S,4R]-(4-(Guanin-9-yl)pyrrolidin-3-yl)oxymethanephosphonic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##