data_ZNT
# 
_chem_comp.id                                    ZNT 
_chem_comp.name                                  "2'3'-cUA" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N7 O14 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-[(2R,5R,7R,8R,10S,12aR,14R,15R,15aS,16R)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxooctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-7-yl]pyrimidine-2,4(1H,3H)-dione" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-17 
_chem_comp.pdbx_modified_date                    2023-06-30 
_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                        635.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZNT 
_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        8GJX 
_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 
ZNT C13 C1  C 0 1 N N R -22.601 35.595 -1.475 2.767  0.363  0.834  C13 ZNT 1  
ZNT C17 C2  C 0 1 N N N -22.141 34.090 1.370  3.647  -1.616 -1.559 C17 ZNT 2  
ZNT C20 C3  C 0 1 N N R -23.092 36.755 -0.656 3.803  1.256  0.028  C20 ZNT 3  
ZNT C22 C4  C 0 1 N N N -22.581 39.133 -1.337 3.149  3.476  -0.594 C22 ZNT 4  
ZNT C24 C5  C 0 1 N N N -20.187 39.967 -0.734 1.715  3.892  -2.391 C24 ZNT 5  
ZNT C26 C6  C 0 1 N N N -20.844 37.615 -0.120 2.316  1.653  -1.835 C26 ZNT 6  
ZNT C02 C7  C 0 1 N N R -17.973 32.466 -2.125 -1.998 -1.300 -0.923 C02 ZNT 7  
ZNT C03 C8  C 0 1 N N S -19.349 32.963 -2.047 -0.620 -1.808 -0.419 C03 ZNT 8  
ZNT C08 C9  C 0 1 N N R -19.901 32.498 -3.341 -0.879 -2.312 1.070  C08 ZNT 9  
ZNT C09 C10 C 0 1 N N N -21.140 33.256 -3.709 0.104  -1.746 2.011  C09 ZNT 10 
ZNT C14 C11 C 0 1 N N R -23.108 34.409 -0.826 3.476  -1.046 0.795  C14 ZNT 11 
ZNT C16 C12 C 0 1 N N R -23.228 34.727 0.579  4.371  -0.993 -0.439 C16 ZNT 12 
ZNT C25 C13 C 0 1 N N N -19.853 38.683 -0.136 1.630  2.500  -2.632 C25 ZNT 13 
ZNT C32 C14 C 0 1 N N R -17.604 32.750 -3.550 -2.993 -1.642 0.289  C32 ZNT 14 
ZNT C34 C15 C 0 1 Y N N -15.716 34.254 -3.012 -4.933 -0.172 -0.155 C34 ZNT 15 
ZNT C36 C16 C 0 1 Y N N -13.663 33.994 -1.962 -6.750 -0.154 -1.563 C36 ZNT 16 
ZNT C38 C17 C 0 1 Y N N -14.197 36.115 -2.741 -6.548 1.618  -0.097 C38 ZNT 17 
ZNT C40 C18 C 0 1 Y N N -15.427 35.595 -3.204 -5.367 1.042  0.403  C40 ZNT 18 
ZNT C42 C19 C 0 1 Y N N -17.402 35.169 -4.051 -3.537 0.480  1.422  C42 ZNT 19 
ZNT N21 N1  N 0 1 N N N -22.171 37.812 -0.698 3.078  2.151  -0.813 N21 ZNT 20 
ZNT N23 N2  N 0 1 N N N -21.491 40.195 -1.313 2.476  4.343  -1.373 N23 ZNT 21 
ZNT N33 N3  N 0 1 Y N N -16.939 34.030 -3.555 -3.780 -0.503 0.510  N33 ZNT 22 
ZNT N35 N4  N 0 1 Y N N -14.813 33.480 -2.389 -5.649 -0.729 -1.127 N35 ZNT 23 
ZNT N37 N5  N 0 1 Y N N -13.361 35.279 -2.134 -7.197 0.987  -1.071 N37 ZNT 24 
ZNT N39 N6  N 0 1 N N N -13.861 37.522 -2.926 -7.024 2.813  0.413  N39 ZNT 25 
ZNT N41 N7  N 0 1 Y N N -16.489 36.127 -3.848 -4.470 1.386  1.358  N41 ZNT 26 
ZNT O01 O1  O 0 1 N N N -17.938 31.070 -1.873 -2.422 -2.019 -2.096 O01 ZNT 27 
ZNT O04 O2  O 0 1 N N N -20.017 32.384 -0.912 -0.146 -2.849 -1.221 O04 ZNT 28 
ZNT O06 O3  O 0 1 N N N -19.706 32.197 1.738  2.016  -4.181 -0.330 O06 ZNT 29 
ZNT O07 O4  O 0 1 N N N -18.456 33.807 0.482  1.705  -3.663 -2.790 O07 ZNT 30 
ZNT O10 O5  O 0 1 N N N -20.787 34.590 -3.990 0.138  -0.352 1.982  O10 ZNT 31 
ZNT O12 O6  O 0 1 N N N -23.092 35.674 -2.820 2.516  0.823  2.127  O12 ZNT 32 
ZNT O15 O7  O 0 1 N N N -24.435 34.054 -1.365 4.325  -1.158 1.985  O15 ZNT 33 
ZNT O18 O8  O 0 1 N N N -20.864 34.408 0.818  2.290  -1.721 -1.338 O18 ZNT 34 
ZNT O19 O9  O 0 1 N N N -23.172 36.230 0.712  4.668  0.379  -0.776 O19 ZNT 35 
ZNT O27 O10 O 0 1 N N N -19.382 40.833 -0.747 1.105  4.676  -3.096 O27 ZNT 36 
ZNT O28 O11 O 0 1 N N N -23.650 39.316 -1.810 3.828  3.897  0.323  O28 ZNT 37 
ZNT O29 O12 O 0 1 N N N -21.460 37.146 -4.307 0.382  2.004  3.175  O29 ZNT 38 
ZNT O30 O13 O 0 1 N N N -22.788 35.419 -5.288 1.363  -0.154 4.185  O30 ZNT 39 
ZNT O31 O14 O 0 1 N N N -18.822 32.781 -4.292 -2.168 -1.972 1.422  O31 ZNT 40 
ZNT P05 P1  P 0 1 N N N -19.814 33.144 0.564  1.438  -3.080 -1.440 P05 ZNT 41 
ZNT P11 P2  P 0 1 N N N -21.983 35.754 -4.051 1.143  0.516  2.834  P11 ZNT 42 
ZNT H1  H1  H 0 1 N N N -21.501 35.587 -1.471 1.811  0.242  0.196  H1  ZNT 43 
ZNT H2  H2  H 0 1 N N N -22.187 34.455 2.407  3.825  -1.067 -2.499 H2  ZNT 44 
ZNT H3  H3  H 0 1 N N N -22.278 32.999 1.359  4.154  -2.663 -1.787 H3  ZNT 45 
ZNT H4  H4  H 0 1 N N N -24.086 37.071 -1.007 4.340  1.774  0.747  H4  ZNT 46 
ZNT H5  H5  H 0 1 N N N -20.594 36.664 0.326  2.265  0.587  -2.004 H5  ZNT 47 
ZNT H6  H6  H 0 1 N N N -17.315 33.020 -1.439 -2.018 -0.211 -1.046 H6  ZNT 48 
ZNT H7  H7  H 0 1 N N N -19.363 34.062 -1.996 0.090  -0.931 -0.377 H7  ZNT 49 
ZNT H8  H8  H 0 1 N N N -20.113 31.419 -3.303 -0.865 -3.432 1.024  H8  ZNT 50 
ZNT H9  H9  H 0 1 N N N -21.852 33.230 -2.871 -0.103 -2.075 2.962  H9  ZNT 51 
ZNT H10 H10 H 0 1 N N N -21.602 32.801 -4.597 1.083  -2.168 1.752  H10 ZNT 52 
ZNT H11 H11 H 0 1 N N N -22.411 33.570 -0.968 2.794  -1.891 0.792  H11 ZNT 53 
ZNT H12 H12 H 0 1 N N N -24.200 34.375 0.956  5.381  -1.524 -0.227 H12 ZNT 54 
ZNT H13 H13 H 0 1 N N N -18.875 38.523 0.294  1.025  2.120  -3.442 H13 ZNT 55 
ZNT H14 H14 H 0 1 N N N -16.934 31.963 -3.927 -3.550 -2.466 -0.038 H14 ZNT 56 
ZNT H15 H15 H 0 1 N N N -12.954 33.351 -1.462 -7.308 -0.632 -2.354 H15 ZNT 57 
ZNT H16 H16 H 0 1 N N N -18.357 35.302 -4.538 -2.696 0.504  2.099  H16 ZNT 58 
ZNT H17 H17 H 0 1 N N N -21.686 41.089 -1.715 2.539  5.296  -1.202 H17 ZNT 59 
ZNT H18 H18 H 0 1 N N N -12.958 37.703 -2.537 -7.841 3.200  0.060  H18 ZNT 60 
ZNT H19 H19 H 0 1 N N N -13.853 37.737 -3.903 -6.541 3.263  1.123  H19 ZNT 61 
ZNT H20 H20 H 0 1 N N N -18.174 30.905 -0.968 -3.278 -1.734 -2.444 H20 ZNT 62 
ZNT H21 H21 H 0 1 N N N -18.836 32.258 2.115  2.963  -4.360 -0.412 H21 ZNT 63 
ZNT H22 H22 H 0 1 N N N -24.756 33.273 -0.929 4.804  -1.995 2.049  H22 ZNT 64 
ZNT H23 H23 H 0 1 N N N -21.762 37.447 -5.156 -0.467 1.917  3.629  H23 ZNT 65 
# 
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 
ZNT O30 P11 DOUB N N 1  
ZNT O29 P11 SING N N 2  
ZNT O31 C32 SING N N 3  
ZNT O31 C08 SING N N 4  
ZNT P11 O10 SING N N 5  
ZNT P11 O12 SING N N 6  
ZNT C42 N41 DOUB Y N 7  
ZNT C42 N33 SING Y N 8  
ZNT O10 C09 SING N N 9  
ZNT N41 C40 SING Y N 10 
ZNT C09 C08 SING N N 11 
ZNT N33 C32 SING N N 12 
ZNT N33 C34 SING Y N 13 
ZNT C32 C02 SING N N 14 
ZNT C08 C03 SING N N 15 
ZNT C40 C34 DOUB Y N 16 
ZNT C40 C38 SING Y N 17 
ZNT C34 N35 SING Y N 18 
ZNT N39 C38 SING N N 19 
ZNT O12 C13 SING N N 20 
ZNT C38 N37 DOUB Y N 21 
ZNT N35 C36 DOUB Y N 22 
ZNT N37 C36 SING Y N 23 
ZNT C02 C03 SING N N 24 
ZNT C02 O01 SING N N 25 
ZNT C03 O04 SING N N 26 
ZNT O28 C22 DOUB N N 27 
ZNT C13 C14 SING N N 28 
ZNT C13 C20 SING N N 29 
ZNT O15 C14 SING N N 30 
ZNT C22 N23 SING N N 31 
ZNT C22 N21 SING N N 32 
ZNT N23 C24 SING N N 33 
ZNT O04 P05 SING N N 34 
ZNT C14 C16 SING N N 35 
ZNT O27 C24 DOUB N N 36 
ZNT C24 C25 SING N N 37 
ZNT N21 C20 SING N N 38 
ZNT N21 C26 SING N N 39 
ZNT C20 O19 SING N N 40 
ZNT C25 C26 DOUB N N 41 
ZNT O07 P05 DOUB N N 42 
ZNT P05 O18 SING N N 43 
ZNT P05 O06 SING N N 44 
ZNT C16 O19 SING N N 45 
ZNT C16 C17 SING N N 46 
ZNT O18 C17 SING N N 47 
ZNT C13 H1  SING N N 48 
ZNT C17 H2  SING N N 49 
ZNT C17 H3  SING N N 50 
ZNT C20 H4  SING N N 51 
ZNT C26 H5  SING N N 52 
ZNT C02 H6  SING N N 53 
ZNT C03 H7  SING N N 54 
ZNT C08 H8  SING N N 55 
ZNT C09 H9  SING N N 56 
ZNT C09 H10 SING N N 57 
ZNT C14 H11 SING N N 58 
ZNT C16 H12 SING N N 59 
ZNT C25 H13 SING N N 60 
ZNT C32 H14 SING N N 61 
ZNT C36 H15 SING N N 62 
ZNT C42 H16 SING N N 63 
ZNT N23 H17 SING N N 64 
ZNT N39 H18 SING N N 65 
ZNT N39 H19 SING N N 66 
ZNT O01 H20 SING N N 67 
ZNT O06 H21 SING N N 68 
ZNT O15 H22 SING N N 69 
ZNT O29 H23 SING N N 70 
# 
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 
ZNT SMILES           ACDLabs              12.01 "Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2C1O)C3O)N1C=CC(=O)NC1=O"                                                                                                                                                                                                         
ZNT InChI            InChI                1.06  "InChI=1S/C19H23N7O14P2/c20-15-10-16(22-5-21-15)26(6-23-10)17-12(29)13-8(38-17)4-36-42(33,34)40-14-11(28)7(3-35-41(31,32)39-13)37-18(14)25-2-1-9(27)24-19(25)30/h1-2,5-8,11-14,17-18,28-29H,3-4H2,(H,31,32)(H,33,34)(H2,20,21,22)(H,24,27,30)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1" 
ZNT InChIKey         InChI                1.06  QFSRDWZEQDGHEV-KPKSGTNCSA-N                                                                                                                                                                                                                                                         
ZNT SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[C@H]4[C@H]3O)O[C@H]5N6C=CC(=O)NC6=O"                                                                                                                                                               
ZNT SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](CO[P](O)(=O)O[CH]4[CH]3O)O[CH]5N6C=CC(=O)NC6=O"                                                                                                                                                                           
ZNT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O[C@H]5N6C=CC(=O)NC6=O)O)O)O)N"                                                                                                                                                           
ZNT SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4)O)OC5N6C=CC(=O)NC6=O)O)O)O)N"                                                                                                                                                                                               
# 
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 
ZNT "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(2R,5R,7R,8R,10S,12aR,14R,15R,15aS,16R)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxooctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-7-yl]pyrimidine-2,4(1H,3H)-dione" 
ZNT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]pyrimidine-2,4-dione"            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZNT "Create component" 2023-03-17 RCSB 
ZNT "Modify name"      2023-04-13 RCSB 
ZNT "Initial release"  2023-07-05 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      ZNT 
_pdbx_chem_comp_synonyms.name         "1-[(2R,5R,7R,8R,10S,12aR,14R,15R,15aS,16R)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxooctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-7-yl]pyrimidine-2,4(1H,3H)-dione" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
