data_CV1 # _chem_comp.id CV1 _chem_comp.name ;(2R,3R,4S,5R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,14,15-tetrahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8 ,10-diphosphapentacyclo[18.3.1.1^2,5^.1^13,16^.0^17,21^]hexacosa-1(24),18,20,22-tetraene-8,10-diolate 8,10-dioxide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 Br N5 O13 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 8-BROMO-CYCLIC-ADP-RIBOSE _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2011-09-07 _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 621.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CV1 _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 3ZWY _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 CV1 N1 N1 N 1 1 Y N N 21.685 37.373 2.233 -1.640 2.408 -0.145 N1 CV1 1 CV1 BR1 BR1 BR 0 0 N N N 26.299 33.132 1.118 4.690 2.244 0.324 BR1 CV1 2 CV1 C2 C2 C 0 1 Y N N 21.121 36.284 2.922 -1.424 1.481 -1.065 C2 CV1 3 CV1 N3 N3 N 0 1 Y N N 21.739 35.118 2.980 -0.214 1.022 -1.324 N3 CV1 4 CV1 C4 C4 C 0 1 Y N N 22.931 34.906 2.387 0.853 1.490 -0.697 C4 CV1 5 CV1 C5 C5 C 0 1 Y N N 23.554 35.933 1.692 0.693 2.605 0.147 C5 CV1 6 CV1 C6 C6 C 0 1 Y N N 22.936 37.173 1.611 -0.614 3.056 0.411 C6 CV1 7 CV1 N6 N6 N 0 1 N N N 23.546 38.137 0.938 -0.831 4.151 1.230 N6 CV1 8 CV1 N7 N7 N 0 1 Y N N 24.701 35.470 1.209 1.941 2.987 0.507 N7 CV1 9 CV1 C8 C8 C 0 1 Y N N 24.797 34.202 1.587 2.818 2.115 0.089 C8 CV1 10 CV1 N9 N9 N 0 1 Y N N 23.726 33.837 2.315 2.170 1.097 -0.543 N9 CV1 11 CV1 PA PA P 0 1 N N N 17.216 32.973 2.843 -0.427 -3.720 0.421 PA CV1 12 CV1 PB PB P 0 1 N N N 16.821 35.558 4.105 -3.073 -2.531 -0.201 PB CV1 13 CV1 "C1'" "C1'" C 0 1 N N R 23.416 32.477 2.912 2.693 -0.213 -0.922 "C1'" CV1 14 CV1 O1A O1A O 0 1 N N N 17.078 33.643 1.536 -0.117 -3.578 -1.019 O1A CV1 15 CV1 O1B O1B O 0 1 N N N 15.616 35.624 3.256 -2.431 -2.044 -1.594 O1B CV1 16 CV1 C1D C1D C 0 1 N N R 20.967 38.691 2.161 -2.992 2.566 0.391 C1D CV1 17 CV1 "C2'" "C2'" C 0 1 N N R 22.899 32.446 4.363 4.070 -0.451 -0.286 "C2'" CV1 18 CV1 "O2'" "O2'" O 0 1 N N N 23.855 31.757 5.202 5.102 -0.313 -1.265 "O2'" CV1 19 CV1 O2A O2A O 0 1 N N N 16.123 32.090 3.310 -0.263 -5.261 0.858 O2A CV1 20 CV1 O2B O2B O 0 1 N N N 16.679 35.805 5.549 -4.161 -3.497 -0.470 O2B CV1 21 CV1 C2D C2D C 0 1 N N R 20.559 39.073 0.715 -4.009 2.790 -0.737 C2D CV1 22 CV1 O2D O2D O 0 1 N N N 20.878 40.446 0.443 -4.309 4.180 -0.880 O2D CV1 23 CV1 "C3'" "C3'" C 0 1 N N S 21.524 31.723 4.312 4.012 -1.901 0.234 "C3'" CV1 24 CV1 "O3'" "O3'" O 0 1 N N N 21.603 30.401 4.873 4.927 -2.725 -0.491 "O3'" CV1 25 CV1 O3A O3A O 0 1 N N N 17.528 34.083 3.991 -1.935 -3.240 0.696 O3A CV1 26 CV1 C3D C3D C 0 1 N N S 19.046 38.846 0.623 -5.248 2.010 -0.239 C3D CV1 27 CV1 O3D O3D O 0 1 N N N 18.384 40.031 0.161 -6.142 2.880 0.459 O3D CV1 28 CV1 "C4'" "C4'" C 0 1 N N R 21.121 31.620 2.822 2.566 -2.363 -0.015 "C4'" CV1 29 CV1 "O4'" "O4'" O 0 1 N N N 22.344 31.898 2.039 1.806 -1.218 -0.410 "O4'" CV1 30 CV1 C4D C4D C 0 1 N N R 18.579 38.518 2.051 -4.660 0.958 0.718 C4D CV1 31 CV1 O4D O4D O 0 1 N N N 19.733 38.690 2.931 -3.345 1.356 1.063 O4D CV1 32 CV1 "C5'" "C5'" C 0 1 N N N 19.914 32.550 2.417 1.999 -2.979 1.262 "C5'" CV1 33 CV1 "O5'" "O5'" O 0 1 N N N 18.605 32.056 2.859 0.583 -2.805 1.282 "O5'" CV1 34 CV1 C5D C5D C 0 1 N N N 17.946 37.094 2.175 -4.663 -0.407 0.029 C5D CV1 35 CV1 O5D O5D O 0 1 N N N 17.977 36.546 3.520 -3.671 -1.260 0.590 O5D CV1 36 CV1 H2 H2 H 0 1 N N N 20.166 36.403 3.412 -2.263 1.088 -1.619 H2 CV1 37 CV1 HN6 HN6 H 0 1 N N N 24.430 37.962 0.504 -1.736 4.454 1.405 HN6 CV1 38 CV1 HN6A HN6A H 0 0 N N N 23.123 39.040 0.864 -0.079 4.615 1.629 HN6A CV1 39 CV1 "H1'" "H1'" H 0 1 N N N 24.367 31.926 2.950 2.764 -0.278 -2.006 "H1'" CV1 40 CV1 H1D H1D H 0 1 N N N 21.691 39.413 2.567 -3.025 3.398 1.092 H1D CV1 41 CV1 "H2'" "H2'" H 0 1 N N N 22.777 33.451 4.793 4.233 0.244 0.538 "H2'" CV1 42 CV1 "HO2'" "HO2'" H 0 0 N N N 23.536 31.738 6.097 5.994 -0.453 -0.918 "HO2'" CV1 43 CV1 H2D H2D H 0 1 N N N 21.102 38.465 -0.024 -3.642 2.376 -1.676 H2D CV1 44 CV1 HO2D HO2D H 0 0 N N N 20.621 40.661 -0.446 -4.947 4.375 -1.580 HO2D CV1 45 CV1 "H3'" "H3'" H 0 1 N N N 20.786 32.289 4.899 4.239 -1.931 1.300 "H3'" CV1 46 CV1 "HO3'" "HO3'" H 0 0 N N N 20.750 29.986 4.828 5.852 -2.455 -0.405 "HO3'" CV1 47 CV1 H3D H3D H 0 1 N N N 18.810 38.038 -0.085 -5.758 1.528 -1.073 H3D CV1 48 CV1 HO3D HO3D H 0 0 N N N 17.449 39.872 0.110 -6.492 3.600 -0.083 HO3D CV1 49 CV1 "H4'" "H4'" H 0 1 N N N 20.736 30.611 2.611 2.529 -3.100 -0.819 "H4'" CV1 50 CV1 H4D H4D H 0 1 N N N 17.768 39.201 2.342 -5.282 0.906 1.617 H4D CV1 51 CV1 "H5'" "H5'" H 0 1 N N N 20.077 33.537 2.875 2.235 -4.043 1.289 "H5'" CV1 52 CV1 "H5'A" "H5'A" H 0 0 N N N 19.896 32.625 1.320 2.438 -2.487 2.130 "H5'A" CV1 53 CV1 H5D H5D H 0 1 N N N 16.894 37.162 1.861 -5.643 -0.868 0.151 H5D CV1 54 CV1 H5DA H5DA H 0 0 N N N 18.509 36.414 1.519 -4.461 -0.272 -1.034 H5DA CV1 55 CV1 H2A H2A H 0 1 N N N 15.430 32.072 2.660 -0.844 -5.869 0.381 H2A CV1 56 CV1 H1B H1B H 0 1 N N N 14.860 35.831 3.793 -2.053 -2.759 -2.125 H1B CV1 57 # # 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 CV1 N1 C2 DOUB Y N 1 CV1 N1 C6 SING Y N 2 CV1 N1 C1D SING N N 3 CV1 BR1 C8 SING N N 4 CV1 C2 N3 SING Y N 5 CV1 N3 C4 DOUB Y N 6 CV1 C4 C5 SING Y N 7 CV1 C4 N9 SING Y N 8 CV1 C5 C6 DOUB Y N 9 CV1 C5 N7 SING Y N 10 CV1 C6 N6 SING N N 11 CV1 N7 C8 DOUB Y N 12 CV1 C8 N9 SING Y N 13 CV1 N9 "C1'" SING N N 14 CV1 PA O1A DOUB N N 15 CV1 PA O2A SING N N 16 CV1 PA O3A SING N N 17 CV1 PA "O5'" SING N N 18 CV1 PB O1B SING N N 19 CV1 PB O2B DOUB N N 20 CV1 PB O3A SING N N 21 CV1 PB O5D SING N N 22 CV1 "C1'" "C2'" SING N N 23 CV1 "C1'" "O4'" SING N N 24 CV1 C1D C2D SING N N 25 CV1 C1D O4D SING N N 26 CV1 "C2'" "O2'" SING N N 27 CV1 "C2'" "C3'" SING N N 28 CV1 C2D O2D SING N N 29 CV1 C2D C3D SING N N 30 CV1 "C3'" "O3'" SING N N 31 CV1 "C3'" "C4'" SING N N 32 CV1 C3D O3D SING N N 33 CV1 C3D C4D SING N N 34 CV1 "C4'" "O4'" SING N N 35 CV1 "C4'" "C5'" SING N N 36 CV1 C4D O4D SING N N 37 CV1 C4D C5D SING N N 38 CV1 "C5'" "O5'" SING N N 39 CV1 C5D O5D SING N N 40 CV1 C2 H2 SING N N 41 CV1 N6 HN6 SING N N 42 CV1 N6 HN6A SING N N 43 CV1 "C1'" "H1'" SING N N 44 CV1 C1D H1D SING N N 45 CV1 "C2'" "H2'" SING N N 46 CV1 "O2'" "HO2'" SING N N 47 CV1 C2D H2D SING N N 48 CV1 O2D HO2D SING N N 49 CV1 "C3'" "H3'" SING N N 50 CV1 "O3'" "HO3'" SING N N 51 CV1 C3D H3D SING N N 52 CV1 O3D HO3D SING N N 53 CV1 "C4'" "H4'" SING N N 54 CV1 C4D H4D SING N N 55 CV1 "C5'" "H5'" SING N N 56 CV1 "C5'" "H5'A" SING N N 57 CV1 C5D H5D SING N N 58 CV1 C5D H5DA SING N N 59 CV1 O2A H2A SING N N 60 CV1 O1B H1B SING N N 61 # # 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 CV1 InChI InChI 1.03 "InChI=1S/C15H20BrN5O13P2/c16-15-19-6-11(17)20-3-18-12(6)21(15)14-10(25)8(23)5(33-14)2-31-36(28,29)34-35(26,27)30-1-4-7(22)9(24)13(20)32-4/h3-5,7-10,13-14,17,22-25H,1-2H2,(H2,26,27,28,29)/p-1/t4-,5-,7-,8-,9-,10-,13-,14-/m1/s1" CV1 InChIKey InChI 1.03 WDGMEOAIDHHBSJ-AIKIOGRUSA-M CV1 SMILES ACDLabs 12.01 "Brc2nc1c(N)[n+]4cnc1n2C3OC(C(O)C3O)COP(=O)(OP(=O)(O)OCC5OC4C(O)C5O)O" CV1 SMILES_CANONICAL CACTVS 3.370 "Nc1c2nc(Br)n3[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)[n+]1cnc23)[C@@H](O)[C@H]4O" CV1 SMILES CACTVS 3.370 "Nc1c2nc(Br)n3[CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)[n+]1cnc23)[CH](O)[CH]4O" CV1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1nc2c3c([n+]1[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@H](n2c(n3)Br)O5)O)O)O)O)O)O)N" CV1 SMILES "OpenEye OEToolkits" 1.7.2 "c1nc2c3c([n+]1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(n2c(n3)Br)O5)O)O)O)O)O)O)N" # _pdbx_chem_comp_identifier.comp_id CV1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(2R,3R,4S,5R,8R,10R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,8,10,14,15-hexahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-1(24),18,20,22-tetraene 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 CV1 "Create component" 2011-09-07 EBI CV1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CV1 _pdbx_chem_comp_synonyms.name 8-BROMO-CYCLIC-ADP-RIBOSE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##