data_Q34 # _chem_comp.id Q34 _chem_comp.name "5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H33 Cl N8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-11 _chem_comp.pdbx_modified_date 2020-06-26 _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 561.033 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q34 _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 6U9N _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 Q34 O3 O1 O 0 1 N N N 235.853 173.514 227.590 3.528 -6.018 1.578 O3 Q34 1 Q34 C24 C1 C 0 1 N N N 235.228 173.318 226.548 3.218 -5.815 0.428 C24 Q34 2 Q34 O2 O2 O 0 1 N N N 233.919 173.587 226.494 4.146 -5.880 -0.539 O2 Q34 3 Q34 C23 C2 C 0 1 N N S 235.773 172.789 225.230 1.787 -5.496 0.079 C23 Q34 4 Q34 N7 N1 N 0 1 N N N 234.749 172.615 224.183 0.909 -5.911 1.181 N7 Q34 5 Q34 C22 C3 C 0 1 N N N 236.852 173.773 224.741 1.642 -3.990 -0.150 C22 Q34 6 Q34 C21 C4 C 0 1 N N N 238.033 172.984 224.124 0.226 -3.683 -0.643 C21 Q34 7 Q34 N5 N2 N 0 1 N N N 238.663 171.940 225.001 0.047 -2.229 -0.742 N5 Q34 8 Q34 C9 C5 C 0 1 N N N 239.466 170.885 224.277 0.802 -1.681 -1.877 C9 Q34 9 Q34 C8 C6 C 0 1 N N R 238.645 169.594 224.370 0.924 -0.164 -1.723 C8 Q34 10 Q34 C7 C7 C 0 1 N N S 239.374 168.420 223.660 1.684 0.439 -2.925 C7 Q34 11 Q34 O1 O3 O 0 1 N N N 240.309 167.790 224.476 0.766 0.974 -3.881 O1 Q34 12 Q34 C6 C8 C 0 1 N N R 238.174 167.478 223.437 2.537 1.567 -2.304 C6 Q34 13 Q34 O O4 O 0 1 N N N 237.807 166.848 224.603 2.171 2.834 -2.856 O Q34 14 Q34 O4 O5 O 0 1 N N N 237.386 169.740 223.720 1.734 0.161 -0.572 O4 Q34 15 Q34 C5 C9 C 0 1 N N R 237.009 168.530 223.152 2.192 1.513 -0.799 C5 Q34 16 Q34 N4 N3 N 0 1 Y N N 236.802 168.716 221.701 3.382 1.791 0.008 N4 Q34 17 Q34 C2 C10 C 0 1 Y N N 236.161 167.873 220.809 3.848 3.031 0.367 C2 Q34 18 Q34 N2 N4 N 0 1 Y N N 235.469 166.700 221.031 3.452 4.281 0.150 N2 Q34 19 Q34 C1 C11 C 0 1 Y N N 235.026 166.148 219.888 4.132 5.295 0.643 C1 Q34 20 Q34 N1 N5 N 0 1 Y N N 235.184 166.590 218.601 5.224 5.131 1.367 N1 Q34 21 Q34 C4 C12 C 0 1 Y N N 237.315 169.791 220.925 4.227 0.866 0.544 C4 Q34 22 Q34 N3 N6 N 0 1 Y N N 237.069 169.666 219.632 5.180 1.462 1.201 N3 Q34 23 Q34 C3 C13 C 0 1 Y N N 236.363 168.460 219.528 5.005 2.804 1.131 C3 Q34 24 Q34 C C14 C 0 1 Y N N 235.859 167.752 218.409 5.696 3.919 1.635 C Q34 25 Q34 N N7 N 0 1 N N N 236.029 168.211 217.140 6.842 3.757 2.394 N Q34 26 Q34 C10 C15 C 0 1 N N N 239.198 172.370 226.316 -1.377 -1.879 -0.839 C10 Q34 27 Q34 C11 C16 C 0 1 N N N 239.234 171.187 227.334 -2.082 -2.245 0.469 C11 Q34 28 Q34 C20 C17 C 0 1 N N N 239.278 171.558 228.840 -2.051 -1.125 1.524 C20 Q34 29 Q34 N6 N8 N 0 1 N N N 237.764 171.489 228.880 -3.329 -0.669 0.933 N6 Q34 30 Q34 C12 C18 C 0 1 N N N 237.846 170.556 227.709 -3.606 -2.032 0.431 C12 Q34 31 Q34 C13 C19 C 0 1 N N N 237.199 170.929 230.156 -4.286 -0.288 1.980 C13 Q34 32 Q34 C14 C20 C 0 1 Y N N 235.814 170.395 229.896 -5.473 0.396 1.351 C14 Q34 33 Q34 C19 C21 C 0 1 Y N N 234.761 171.295 229.637 -6.565 -0.348 0.946 C19 Q34 34 Q34 C18 C22 C 0 1 Y N N 233.472 170.810 229.320 -7.653 0.279 0.369 C18 Q34 35 Q34 C17 C23 C 0 1 Y N N 233.259 169.417 229.282 -7.649 1.652 0.197 C17 Q34 36 Q34 CL CL1 CL 0 0 N N N 231.673 168.816 228.817 -9.016 2.441 -0.527 CL Q34 37 Q34 C16 C24 C 0 1 Y N N 234.284 168.503 229.563 -6.556 2.396 0.603 C16 Q34 38 Q34 C15 C25 C 0 1 Y N N 235.573 168.998 229.870 -5.470 1.769 1.185 C15 Q34 39 Q34 H30 H1 H 0 1 N N N 233.629 173.919 227.335 5.062 -6.018 -0.260 H30 Q34 40 Q34 H4 H2 H 0 1 N N N 236.256 171.819 225.420 1.507 -6.030 -0.829 H4 Q34 41 Q34 H33 H3 H 0 1 N N N 234.050 171.976 224.503 0.938 -6.911 1.310 H33 Q34 42 Q34 H32 H4 H 0 1 N N N 234.326 173.498 223.981 1.149 -5.430 2.035 H32 Q34 43 Q34 H28 H6 H 0 1 N N N 237.215 174.370 225.590 1.823 -3.462 0.786 H28 Q34 44 Q34 H29 H7 H 0 1 N N N 236.421 174.441 223.981 2.365 -3.665 -0.897 H29 Q34 45 Q34 H27 H8 H 0 1 N N N 237.664 172.482 223.217 0.077 -4.135 -1.623 H27 Q34 46 Q34 H26 H9 H 0 1 N N N 238.814 173.708 223.850 -0.500 -4.092 0.060 H26 Q34 47 Q34 H11 H11 H 0 1 N N N 240.445 170.751 224.760 1.797 -2.126 -1.899 H11 Q34 48 Q34 H12 H12 H 0 1 N N N 239.612 171.171 223.225 0.280 -1.911 -2.805 H12 Q34 49 Q34 H3 H13 H 0 1 N N N 238.504 169.334 225.430 -0.063 0.289 -1.632 H3 Q34 50 Q34 H2 H14 H 0 1 N N N 239.794 168.751 222.698 2.322 -0.313 -3.390 H2 Q34 51 Q34 H10 H15 H 0 1 N N N 241.050 168.369 224.615 1.189 1.365 -4.657 H10 Q34 52 Q34 H1 H16 H 0 1 N N N 238.328 166.809 222.577 3.598 1.375 -2.461 H1 Q34 53 Q34 H9 H17 H 0 1 N N N 238.463 166.201 224.834 2.310 2.901 -3.810 H9 Q34 54 Q34 H H18 H 0 1 N N N 236.085 168.150 223.612 1.399 2.224 -0.566 H Q34 55 Q34 H7 H19 H 0 1 N N N 234.469 165.230 220.000 3.783 6.299 0.448 H7 Q34 56 Q34 H8 H20 H 0 1 N N N 237.852 170.626 221.349 4.122 -0.203 0.440 H8 Q34 57 Q34 H5 H21 H 0 1 N N N 235.600 167.578 216.496 7.311 4.534 2.737 H5 Q34 58 Q34 H6 H22 H 0 1 N N N 235.606 169.113 217.052 7.177 2.866 2.584 H6 Q34 59 Q34 H13 H23 H 0 1 N N N 240.220 172.754 226.178 -1.477 -0.809 -1.019 H13 Q34 60 Q34 H14 H24 H 0 1 N N N 238.557 173.169 226.719 -1.831 -2.430 -1.663 H14 Q34 61 Q34 H15 H25 H 0 1 N N N 239.980 170.425 227.065 -1.785 -3.221 0.853 H15 Q34 62 Q34 H25 H26 H 0 1 N N N 239.781 170.814 229.474 -2.144 -1.484 2.549 H25 Q34 63 Q34 H24 H27 H 0 1 N N N 239.691 172.556 229.048 -1.230 -0.420 1.392 H24 Q34 64 Q34 H16 H29 H 0 1 N N N 237.061 170.708 226.954 -4.028 -2.053 -0.574 H16 Q34 65 Q34 H17 H30 H 0 1 N N N 237.892 169.491 227.981 -4.155 -2.657 1.136 H17 Q34 66 Q34 H18 H31 H 0 1 N N N 237.845 170.115 230.518 -4.620 -1.181 2.509 H18 Q34 67 Q34 H19 H32 H 0 1 N N N 237.150 171.723 230.916 -3.805 0.392 2.683 H19 Q34 68 Q34 H23 H33 H 0 1 N N N 234.940 172.359 229.681 -6.568 -1.419 1.079 H23 Q34 69 Q34 H22 H34 H 0 1 N N N 232.664 171.495 229.110 -8.506 -0.302 0.052 H22 Q34 70 Q34 H21 H35 H 0 1 N N N 234.093 167.440 229.545 -6.552 3.468 0.470 H21 Q34 71 Q34 H20 H36 H 0 1 N N N 236.377 168.309 230.085 -4.617 2.350 1.502 H20 Q34 72 # # 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 Q34 N C SING N N 1 Q34 C N1 DOUB Y N 2 Q34 C C3 SING Y N 3 Q34 N1 C1 SING Y N 4 Q34 C3 N3 SING Y N 5 Q34 C3 C2 DOUB Y N 6 Q34 N3 C4 DOUB Y N 7 Q34 C1 N2 DOUB Y N 8 Q34 C2 N2 SING Y N 9 Q34 C2 N4 SING Y N 10 Q34 C4 N4 SING Y N 11 Q34 N4 C5 SING N N 12 Q34 C5 C6 SING N N 13 Q34 C5 O4 SING N N 14 Q34 C6 C7 SING N N 15 Q34 C6 O SING N N 16 Q34 C7 C8 SING N N 17 Q34 C7 O1 SING N N 18 Q34 O4 C8 SING N N 19 Q34 C21 C22 SING N N 20 Q34 C21 N5 SING N N 21 Q34 N7 C23 SING N N 22 Q34 C9 C8 SING N N 23 Q34 C9 N5 SING N N 24 Q34 C22 C23 SING N N 25 Q34 N5 C10 SING N N 26 Q34 C23 C24 SING N N 27 Q34 C10 C11 SING N N 28 Q34 O2 C24 SING N N 29 Q34 C24 O3 DOUB N N 30 Q34 C11 C12 SING N N 31 Q34 C11 C20 SING N N 32 Q34 C12 N6 SING N N 33 Q34 CL C17 SING N N 34 Q34 C20 N6 SING N N 35 Q34 N6 C13 SING N N 36 Q34 C17 C18 DOUB Y N 37 Q34 C17 C16 SING Y N 38 Q34 C18 C19 SING Y N 39 Q34 C16 C15 DOUB Y N 40 Q34 C19 C14 DOUB Y N 41 Q34 C15 C14 SING Y N 42 Q34 C14 C13 SING N N 43 Q34 O2 H30 SING N N 44 Q34 C23 H4 SING N N 45 Q34 N7 H33 SING N N 46 Q34 N7 H32 SING N N 47 Q34 C22 H28 SING N N 48 Q34 C22 H29 SING N N 49 Q34 C21 H27 SING N N 50 Q34 C21 H26 SING N N 51 Q34 C9 H11 SING N N 52 Q34 C9 H12 SING N N 53 Q34 C8 H3 SING N N 54 Q34 C7 H2 SING N N 55 Q34 O1 H10 SING N N 56 Q34 C6 H1 SING N N 57 Q34 O H9 SING N N 58 Q34 C5 H SING N N 59 Q34 C1 H7 SING N N 60 Q34 C4 H8 SING N N 61 Q34 N H5 SING N N 62 Q34 N H6 SING N N 63 Q34 C10 H13 SING N N 64 Q34 C10 H14 SING N N 65 Q34 C11 H15 SING N N 66 Q34 C20 H25 SING N N 67 Q34 C20 H24 SING N N 68 Q34 C12 H16 SING N N 69 Q34 C12 H17 SING N N 70 Q34 C13 H18 SING N N 71 Q34 C13 H19 SING N N 72 Q34 C19 H23 SING N N 73 Q34 C18 H22 SING N N 74 Q34 C16 H21 SING N N 75 Q34 C15 H20 SING N N 76 # # 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 Q34 SMILES ACDLabs 12.01 "O=C(O)C(N)CCN(CC1CN(C1)Cc2ccc(cc2)Cl)CC3C(O)C(O)C(O3)n5c4ncnc(c4nc5)N" Q34 InChI InChI 1.03 "InChI=1S/C25H33ClN8O5/c26-16-3-1-14(2-4-16)7-33-9-15(10-33)8-32(6-5-17(27)25(37)38)11-18-20(35)21(36)24(39-18)34-13-31-19-22(28)29-12-30-23(19)34/h1-4,12-13,15,17-18,20-21,24,35-36H,5-11,27H2,(H,37,38)(H2,28,29,30)/t17-,18+,20+,21+,24+/m0/s1" Q34 InChIKey InChI 1.03 BNFSVXBSRYHZTB-XCPBYIKRSA-N Q34 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCN(CC1CN(C1)Cc2ccc(Cl)cc2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O" Q34 SMILES CACTVS 3.385 "N[CH](CCN(CC1CN(C1)Cc2ccc(Cl)cc2)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O" Q34 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)Cl" Q34 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CC(C2)CN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)Cl" # # 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 Q34 "SYSTEMATIC NAME" ACDLabs 12.01 "5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine" Q34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[1-[(4-chlorophenyl)methyl]azetidin-3-yl]methyl]amino]-2-azanyl-butanoic 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 Q34 "Create component" 2019-09-11 RCSB Q34 "Initial release" 2020-07-01 RCSB ##