data_CVR # _chem_comp.id CVR _chem_comp.name ;Cyclic adenosine 5'-diphosphocarbocyclic ribose ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H23 N5 O12 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-14 _chem_comp.pdbx_modified_date 2012-10-05 _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 539.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CVR _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 3U4I _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 CVR N1 N1 N 0 1 N N S 1.502 0.653 1.199 1.502 0.653 1.199 N1 CVR 1 CVR C2 C2 C 0 1 N N N 2.847 0.911 1.135 2.847 0.911 1.135 C2 CVR 2 CVR N3 N3 N 0 1 N N N 3.973 0.272 1.546 3.973 0.272 1.546 N3 CVR 3 CVR C4 C4 C 0 1 Y N N 4.198 -0.727 2.428 4.198 -0.727 2.428 C4 CVR 4 CVR C5 C5 C 0 1 Y N N 2.839 -0.951 2.669 2.839 -0.951 2.669 C5 CVR 5 CVR C6 C6 C 0 1 N N N 1.682 -0.331 2.155 1.682 -0.331 2.155 C6 CVR 6 CVR N6 N6 N 0 1 N N N 0.538 -1.134 2.514 0.538 -1.134 2.514 N6 CVR 7 CVR N7 N7 N 0 1 Y N N 2.767 -1.961 3.565 2.767 -1.961 3.565 N7 CVR 8 CVR C8 C8 C 0 1 Y N N 4.022 -2.345 3.862 4.022 -2.345 3.862 C8 CVR 9 CVR N9 N9 N 0 1 Y N N 4.894 -1.585 3.171 4.894 -1.585 3.171 N9 CVR 10 CVR PA PA P 0 1 N N N 6.426 2.837 4.385 6.426 2.837 4.385 PA CVR 11 CVR PB PB P 0 1 N N N 3.923 3.893 3.700 3.923 3.893 3.700 PB CVR 12 CVR "C1'" "C1'" C 0 1 N N R 6.309 -1.906 3.405 6.309 -1.906 3.405 "C1'" CVR 13 CVR O1A O1A O 0 1 N N N 6.189 3.581 5.679 6.189 3.581 5.679 O1A CVR 14 CVR O1B O1B O 0 1 N N N 3.566 3.833 5.174 3.566 3.833 5.174 O1B CVR 15 CVR C1D C1D C 0 1 N N R 0.823 1.543 0.276 0.823 1.543 0.276 C1D CVR 16 CVR "C2'" "C2'" C 0 1 N N R 7.043 -1.266 2.306 7.043 -1.266 2.306 "C2'" CVR 17 CVR "O2'" "O2'" O 0 1 N N N 7.345 -2.149 1.328 7.345 -2.149 1.328 "O2'" CVR 18 CVR O2A O2A O 0 1 N N N 7.679 3.385 3.752 7.679 3.385 3.752 O2A CVR 19 CVR O2B O2B O 0 1 N N N 4.164 5.341 3.260 4.164 5.341 3.260 O2B CVR 20 CVR C2D C2D C 0 1 N N S -0.407 2.188 0.815 -0.407 2.188 0.815 C2D CVR 21 CVR O2D O2D O 0 1 N N N -1.353 2.344 -0.223 -1.353 2.344 -0.223 O2D CVR 22 CVR "C3'" "C3'" C 0 1 N N S 8.275 -0.793 2.957 8.275 -0.793 2.957 "C3'" CVR 23 CVR "O3'" "O3'" O 0 1 N N N 9.288 -1.682 2.737 9.288 -1.682 2.737 "O3'" CVR 24 CVR O3A O3A O 0 1 N N N 5.192 2.997 3.399 5.192 2.997 3.399 O3A CVR 25 CVR C3D C3D C 0 1 N N R -0.059 3.562 1.312 -0.059 3.562 1.312 C3D CVR 26 CVR O3D O3D O 0 1 N N N -0.946 4.479 0.820 -0.946 4.479 0.820 O3D CVR 27 CVR "C4'" "C4'" C 0 1 N N R 7.950 -0.731 4.403 7.950 -0.731 4.403 "C4'" CVR 28 CVR "O4'" "O4'" O 0 1 N N N 6.727 -1.362 4.596 6.727 -1.362 4.596 "O4'" CVR 29 CVR C4D C4D C 0 1 N N R 1.280 3.860 0.766 1.280 3.860 0.766 C4D CVR 30 CVR C4X C4X C 0 1 N N N 1.752 2.656 0.027 1.752 2.656 0.027 C4X CVR 31 CVR "C5'" "C5'" C 0 1 N N N 7.866 0.708 4.805 7.866 0.708 4.805 "C5'" CVR 32 CVR "O5'" "O5'" O 0 1 N N N 6.605 1.303 4.723 6.605 1.303 4.723 "O5'" CVR 33 CVR C5D C5D C 0 1 N N N 2.245 4.263 1.846 2.245 4.263 1.846 C5D CVR 34 CVR O5D O5D O 0 1 N N N 2.693 3.375 2.834 2.693 3.375 2.834 O5D CVR 35 CVR H2 H2 H 0 1 N N N 3.063 1.846 0.639 3.063 1.846 0.639 H2 CVR 36 CVR HN6 HN6 H 0 1 N N N 0.799 -1.944 3.040 0.799 -1.944 3.040 HN6 CVR 37 CVR H8 H8 H 0 1 N N N 4.288 -3.137 4.546 4.288 -3.137 4.546 H8 CVR 38 CVR "H1'" "H1'" H 0 1 N N N 6.461 -2.995 3.380 6.461 -2.995 3.380 "H1'" CVR 39 CVR HO1A HO1A H 0 0 N N N 6.877 4.224 5.806 6.877 4.224 5.806 HO1A CVR 40 CVR H1D H1D H 0 1 N N N 0.593 1.021 -0.665 0.593 1.021 -0.665 H1D CVR 41 CVR "H2'" "H2'" H 0 1 N N N 6.470 -0.410 1.920 6.470 -0.410 1.920 "H2'" CVR 42 CVR "HO2'" "HO2'" H 0 0 N N N 7.818 -1.704 0.634 7.818 -1.704 0.634 "HO2'" CVR 43 CVR HO2B HO2B H 0 0 N N N 4.042 5.922 4.001 4.042 5.922 4.002 HO2B CVR 44 CVR H2D H2D H 0 1 N N N -0.818 1.586 1.639 -0.818 1.586 1.639 H2D CVR 45 CVR HO2D HO2D H 0 0 N N N -2.137 2.755 0.122 -2.137 2.755 0.122 HO2D CVR 46 CVR "H3'" "H3'" H 0 1 N N N 8.532 0.212 2.590 8.532 0.212 2.590 "H3'" CVR 47 CVR "HO3'" "HO3'" H 0 0 N N N 10.080 -1.371 3.160 10.080 -1.371 3.159 "HO3'" CVR 48 CVR H3D H3D H 0 1 N N N -0.031 3.566 2.412 -0.031 3.566 2.412 H3D CVR 49 CVR HO3D HO3D H 0 0 N N N -0.718 5.344 1.140 -0.718 5.344 1.140 HO3D CVR 50 CVR "H4'" "H4'" H 0 1 N N N 8.744 -1.226 4.981 8.744 -1.226 4.981 "H4'" CVR 51 CVR H4D H4D H 0 1 N N N 1.192 4.693 0.054 1.191 4.694 0.054 H4D CVR 52 CVR H4X H4X H 0 1 N N N 2.758 2.381 0.376 2.758 2.381 0.376 H4X CVR 53 CVR H4XA H4XA H 0 0 N N N 1.784 2.875 -1.051 1.785 2.875 -1.051 H4XA CVR 54 CVR "H5'" "H5'" H 0 1 N N N 8.205 0.784 5.849 8.205 0.784 5.849 "H5'" CVR 55 CVR "H5'A" "H5'A" H 0 0 N N N 8.548 1.277 4.156 8.547 1.277 4.156 "H5'A" CVR 56 CVR H5D H5D H 0 1 N N N 3.147 4.623 1.329 3.147 4.623 1.329 H5D CVR 57 CVR H5DA H5DA H 0 0 N N N 1.771 5.099 2.381 1.771 5.099 2.381 H5DA CVR 58 # 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 CVR N1 C2 SING N N 1 CVR N1 C6 SING N N 2 CVR N1 C1D SING N N 3 CVR C2 N3 DOUB N N 4 CVR N3 C4 SING N N 5 CVR C4 C5 DOUB Y N 6 CVR C4 N9 SING Y N 7 CVR C5 C6 SING N N 8 CVR C5 N7 SING Y N 9 CVR C6 N6 DOUB N N 10 CVR N7 C8 DOUB Y N 11 CVR C8 N9 SING Y N 12 CVR N9 "C1'" SING N N 13 CVR PA O1A SING N N 14 CVR PA O2A DOUB N N 15 CVR PA O3A SING N N 16 CVR PA "O5'" SING N N 17 CVR PB O1B DOUB N N 18 CVR PB O2B SING N N 19 CVR PB O3A SING N N 20 CVR PB O5D SING N N 21 CVR "C1'" "C2'" SING N N 22 CVR "C1'" "O4'" SING N N 23 CVR C1D C2D SING N N 24 CVR C1D C4X SING N N 25 CVR "C2'" "O2'" SING N N 26 CVR "C2'" "C3'" SING N N 27 CVR C2D O2D SING N N 28 CVR C2D C3D SING N N 29 CVR "C3'" "O3'" SING N N 30 CVR "C3'" "C4'" SING N N 31 CVR C3D O3D SING N N 32 CVR C3D C4D SING N N 33 CVR "C4'" "O4'" SING N N 34 CVR "C4'" "C5'" SING N N 35 CVR C4D C4X SING N N 36 CVR C4D C5D SING N N 37 CVR "C5'" "O5'" SING N N 38 CVR C5D O5D SING N N 39 CVR C2 H2 SING N N 40 CVR N6 HN6 SING N N 41 CVR C8 H8 SING N N 42 CVR "C1'" "H1'" SING N N 43 CVR O1A HO1A SING N N 44 CVR C1D H1D SING N N 45 CVR "C2'" "H2'" SING N N 46 CVR "O2'" "HO2'" SING N N 47 CVR O2B HO2B SING N N 48 CVR C2D H2D SING N N 49 CVR O2D HO2D SING N N 50 CVR "C3'" "H3'" SING N N 51 CVR "O3'" "HO3'" SING N N 52 CVR C3D H3D SING N N 53 CVR O3D HO3D SING N N 54 CVR "C4'" "H4'" SING N N 55 CVR C4D H4D SING N N 56 CVR C4X H4X SING N N 57 CVR C4X H4XA SING N N 58 CVR "C5'" "H5'" SING N N 59 CVR "C5'" "H5'A" SING N N 60 CVR C5D H5D SING N N 61 CVR C5D H5DA SING N N 62 # 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 CVR SMILES ACDLabs 12.01 "O=P4(OCC5C(O)C(O)C(N1C(=[N@H])c2ncn(c2N=C1)C3OC(C(O)C3O)COP(=O)(O)O4)C5)O" CVR InChI InChI 1.03 "InChI=1S/C16H23N5O12P2/c17-14-9-15-19-5-20(14)7-1-6(10(22)11(7)23)2-30-34(26,27)33-35(28,29)31-3-8-12(24)13(25)16(32-8)21(15)4-18-9/h4-8,10-13,16-17,22-25H,1-3H2,(H,26,27)(H,28,29)/b17-14+/t6-,7-,8-,10-,11+,12-,13-,16-/m1/s1" CVR InChIKey InChI 1.03 WXTUXMLWWNQYJT-BKYLUIDASA-N CVR SMILES_CANONICAL CACTVS 3.370 "O[C@H]1[C@@H](O)[C@H]2C[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=N)[N@]2C=Nc45" CVR SMILES CACTVS 3.370 "O[CH]1[CH](O)[CH]2C[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=N)[N]2C=Nc45" CVR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\c2c3n(cn2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@@](=O)(O[P@](=O)(OC[C@H]5C[C@@H](N1C=N3)[C@@H]([C@@H]5O)O)O)O)O)O" CVR SMILES "OpenEye OEToolkits" 1.7.6 "c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5CC(C(C5O)O)N(C2=N)C=N3)O)O)O)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 CVR "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S,4R,5R,8S,10S,13R,14S,15R,16R,24E)-24-imino-7,9,11,25-tetraoxa-1,17,19,22-tetraaza-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-18,20,22-triene-3,4,8,10,14,15-hexol 8,10-dioxide (non-preferred name)" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CVR "Create component" 2011-10-14 PDBJ CVR "Other modification" 2011-12-05 PDBJ CVR "Initial release" 2012-10-05 RCSB #