data_Q2P # _chem_comp.id Q2P _chem_comp.name "5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-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 Q2P _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 6U9R _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 Q2P C1 C1 C 0 1 Y N N 261.600 -89.047 213.563 8.352 0.786 1.177 C1 Q2P 1 Q2P O1 O1 O 0 1 N N N 265.750 -92.805 217.920 2.521 4.105 0.554 O1 Q2P 2 Q2P O2 O2 O 0 1 N N N 267.428 -84.373 220.111 -0.288 -4.284 2.258 O2 Q2P 3 Q2P C2 C2 C 0 1 Y N N 263.705 -89.157 214.441 6.315 0.297 0.232 C2 Q2P 4 Q2P N N1 N 0 1 N N N 263.860 -88.896 210.776 8.899 -2.096 -0.866 N Q2P 5 Q2P C3 C3 C 0 1 Y N N 264.286 -89.066 213.148 6.900 -0.791 -0.438 C3 Q2P 6 Q2P O3 O3 O 0 1 N N N 268.545 -85.991 221.078 -1.366 -4.966 0.454 O3 Q2P 7 Q2P C4 C4 C 0 1 Y N N 265.971 -89.152 214.522 4.801 -0.748 -0.983 C4 Q2P 8 Q2P C5 C5 C 0 1 N N R 264.653 -89.524 216.749 3.976 1.261 0.301 C5 Q2P 9 Q2P C6 C6 C 0 1 N N R 264.359 -91.054 216.981 4.000 2.528 -0.591 C6 Q2P 10 Q2P C7 C7 C 0 1 N N S 265.750 -91.626 217.172 2.559 3.067 -0.428 C7 Q2P 11 Q2P C8 C8 C 0 1 N N R 266.420 -90.432 217.914 1.750 1.845 0.048 C8 Q2P 12 Q2P C9 C9 C 0 1 N N N 267.952 -90.400 217.696 0.610 1.562 -0.933 C9 Q2P 13 Q2P C10 C10 C 0 1 N N N 269.264 -89.620 219.680 -1.595 0.564 -0.992 C10 Q2P 14 Q2P C11 C11 C 0 1 N N N 268.231 -90.194 220.683 -2.642 0.138 0.039 C11 Q2P 15 Q2P C12 C12 C 0 1 N N N 268.664 -90.324 222.163 -3.107 1.280 0.960 C12 Q2P 16 Q2P C13 C13 C 0 1 N N N 267.396 -88.558 223.606 -5.447 1.815 0.581 C13 Q2P 17 Q2P C14 C14 C 0 1 Y N N 266.004 -87.966 223.563 -6.842 1.251 0.650 C14 Q2P 18 Q2P C15 C15 C 0 1 Y N N 265.801 -86.650 223.108 -7.457 0.786 -0.498 C15 Q2P 19 Q2P C16 C16 C 0 1 Y N N 264.469 -86.170 223.013 -8.738 0.268 -0.435 C16 Q2P 20 Q2P C17 C17 C 0 1 Y N N 263.351 -86.925 223.347 -9.403 0.214 0.778 C17 Q2P 21 Q2P C18 C18 C 0 1 Y N N 263.563 -88.244 223.819 -8.787 0.678 1.924 C18 Q2P 22 Q2P C24 C19 C 0 1 N N N 267.979 -85.584 220.084 -0.548 -4.223 0.942 C24 Q2P 23 Q2P C23 C20 C 0 1 N N S 267.800 -86.330 218.750 0.179 -3.227 0.075 C23 Q2P 24 Q2P N7 N2 N 0 1 N N N 267.207 -85.485 217.686 0.101 -3.652 -1.329 N7 Q2P 25 Q2P C22 C21 C 0 1 N N N 269.210 -86.792 218.293 -0.467 -1.849 0.229 C22 Q2P 26 Q2P C21 C22 C 0 1 N N N 269.160 -88.170 217.574 0.345 -0.815 -0.553 C21 Q2P 27 Q2P N5 N3 N 0 1 N N N 268.509 -89.221 218.466 -0.259 0.513 -0.383 N5 Q2P 28 Q2P O O4 O 0 1 N N N 263.697 -91.108 218.190 4.957 3.473 -0.108 O Q2P 29 Q2P O4 O5 O 0 1 N N N 265.869 -89.242 217.354 2.651 0.726 0.092 O4 Q2P 30 Q2P N4 N4 N 0 1 Y N N 264.789 -89.242 215.322 4.994 0.302 -0.136 N4 Q2P 31 Q2P N2 N5 N 0 1 Y N N 262.334 -89.144 214.707 7.074 1.054 1.018 N2 Q2P 32 Q2P N1 N6 N 0 1 Y N N 262.042 -88.975 212.260 8.945 -0.227 0.572 N1 Q2P 33 Q2P N3 N7 N 0 1 Y N N 265.698 -89.054 213.217 5.922 -1.387 -1.161 N3 Q2P 34 Q2P C C23 C 0 1 Y N N 263.390 -88.989 212.048 8.269 -1.036 -0.237 C Q2P 35 Q2P C20 C24 C 0 1 N N N 267.164 -89.158 221.177 -4.081 0.126 -0.508 C20 Q2P 36 Q2P N6 N8 N 0 1 N N N 267.378 -89.621 222.570 -4.471 0.736 0.783 N6 Q2P 37 Q2P C19 C25 C 0 1 Y N N 264.890 -88.774 223.924 -7.505 1.191 1.861 C19 Q2P 38 Q2P CL CL1 CL 0 0 N N N 264.229 -84.547 222.487 -9.511 -0.315 -1.876 CL Q2P 39 Q2P H7 H1 H 0 1 N N N 260.528 -89.023 213.695 8.940 1.422 1.823 H7 Q2P 40 Q2P H10 H2 H 0 1 N N N 266.641 -93.123 218.011 3.062 4.876 0.333 H10 Q2P 41 Q2P H30 H3 H 0 1 N N N 267.569 -83.979 220.964 -0.779 -4.938 2.773 H30 Q2P 42 Q2P H6 H4 H 0 1 N N N 263.091 -88.826 210.140 9.844 -2.255 -0.719 H6 Q2P 43 Q2P H5 H5 H 0 1 N N N 264.436 -88.083 210.692 8.394 -2.679 -1.454 H5 Q2P 44 Q2P H8 H6 H 0 1 N N N 266.972 -89.162 214.927 3.860 -1.008 -1.444 H8 Q2P 45 Q2P H H7 H 0 1 N N N 263.835 -88.932 217.184 4.122 1.526 1.348 H Q2P 46 Q2P H1 H8 H 0 1 N N N 263.824 -91.504 216.132 4.203 2.268 -1.630 H1 Q2P 47 Q2P H2 H9 H 0 1 N N N 266.235 -91.765 216.194 2.176 3.430 -1.382 H2 Q2P 48 Q2P H3 H10 H 0 1 N N N 266.204 -90.503 218.990 1.344 2.033 1.043 H3 Q2P 49 Q2P H11 H11 H 0 1 N N N 268.401 -91.333 218.066 0.029 2.471 -1.088 H11 Q2P 50 Q2P H12 H12 H 0 1 N N N 268.174 -90.285 216.625 1.025 1.229 -1.884 H12 Q2P 51 Q2P H14 H13 H 0 1 N N N 270.011 -90.386 219.426 -1.631 -0.110 -1.847 H14 Q2P 52 Q2P H13 H14 H 0 1 N N N 269.769 -88.746 220.116 -1.805 1.582 -1.323 H13 Q2P 53 Q2P H15 H15 H 0 1 N N N 267.761 -91.115 220.308 -2.368 -0.773 0.571 H15 Q2P 54 Q2P H17 H16 H 0 1 N N N 268.747 -91.361 222.522 -2.732 1.202 1.980 H17 Q2P 55 Q2P H16 H17 H 0 1 N N N 269.582 -89.773 222.417 -2.971 2.273 0.531 H16 Q2P 56 Q2P H19 H18 H 0 1 N N N 267.607 -88.985 224.598 -5.287 2.272 -0.396 H19 Q2P 57 Q2P H18 H19 H 0 1 N N N 268.151 -87.795 223.367 -5.321 2.569 1.359 H18 Q2P 58 Q2P H20 H20 H 0 1 N N N 266.637 -86.022 222.838 -6.938 0.829 -1.444 H20 Q2P 59 Q2P H21 H21 H 0 1 N N N 262.354 -86.520 223.250 -10.403 -0.191 0.828 H21 Q2P 60 Q2P H22 H22 H 0 1 N N N 262.718 -88.854 224.102 -9.306 0.636 2.871 H22 Q2P 61 Q2P H4 H23 H 0 1 N N N 267.171 -87.217 218.916 1.224 -3.175 0.381 H4 Q2P 62 Q2P H32 H24 H 0 1 N N N 266.297 -85.181 217.969 -0.859 -3.708 -1.636 H32 Q2P 63 Q2P H31 H25 H 0 1 N N N 267.791 -84.688 217.529 0.635 -3.036 -1.923 H31 Q2P 64 Q2P H29 H27 H 0 1 N N N 269.861 -86.874 219.176 -1.485 -1.880 -0.160 H29 Q2P 65 Q2P H28 H28 H 0 1 N N N 269.623 -86.044 217.601 -0.489 -1.573 1.283 H28 Q2P 66 Q2P H26 H29 H 0 1 N N N 268.577 -88.072 216.647 1.369 -0.799 -0.178 H26 Q2P 67 Q2P H27 H30 H 0 1 N N N 270.185 -88.488 217.331 0.350 -1.080 -1.610 H27 Q2P 68 Q2P H9 H32 H 0 1 N N N 263.486 -92.011 218.396 5.009 4.283 -0.633 H9 Q2P 69 Q2P H24 H33 H 0 1 N N N 267.441 -88.108 221.003 -4.230 0.781 -1.366 H24 Q2P 70 Q2P H25 H34 H 0 1 N N N 266.149 -89.338 220.793 -4.485 -0.876 -0.660 H25 Q2P 71 Q2P H23 H36 H 0 1 N N N 265.044 -89.783 224.276 -7.022 1.550 2.758 H23 Q2P 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 Q2P N C SING N N 1 Q2P C N1 DOUB Y N 2 Q2P C C3 SING Y N 3 Q2P N1 C1 SING Y N 4 Q2P C3 N3 SING Y N 5 Q2P C3 C2 DOUB Y N 6 Q2P N3 C4 DOUB Y N 7 Q2P C1 N2 DOUB Y N 8 Q2P C2 N2 SING Y N 9 Q2P C2 N4 SING Y N 10 Q2P C4 N4 SING Y N 11 Q2P N4 C5 SING N N 12 Q2P C5 C6 SING N N 13 Q2P C5 O4 SING N N 14 Q2P C6 C7 SING N N 15 Q2P C6 O SING N N 16 Q2P C7 C8 SING N N 17 Q2P C7 O1 SING N N 18 Q2P O4 C8 SING N N 19 Q2P C21 C22 SING N N 20 Q2P C21 N5 SING N N 21 Q2P N7 C23 SING N N 22 Q2P C9 C8 SING N N 23 Q2P C9 N5 SING N N 24 Q2P C22 C23 SING N N 25 Q2P N5 C10 SING N N 26 Q2P C23 C24 SING N N 27 Q2P C10 C11 SING N N 28 Q2P C24 O2 SING N N 29 Q2P C24 O3 DOUB N N 30 Q2P C11 C20 SING N N 31 Q2P C11 C12 SING N N 32 Q2P C20 N6 SING N N 33 Q2P C12 N6 SING N N 34 Q2P CL C16 SING N N 35 Q2P N6 C13 SING N N 36 Q2P C16 C15 DOUB Y N 37 Q2P C16 C17 SING Y N 38 Q2P C15 C14 SING Y N 39 Q2P C17 C18 DOUB Y N 40 Q2P C14 C13 SING N N 41 Q2P C14 C19 DOUB Y N 42 Q2P C18 C19 SING Y N 43 Q2P C1 H7 SING N N 44 Q2P O1 H10 SING N N 45 Q2P O2 H30 SING N N 46 Q2P N H6 SING N N 47 Q2P N H5 SING N N 48 Q2P C4 H8 SING N N 49 Q2P C5 H SING N N 50 Q2P C6 H1 SING N N 51 Q2P C7 H2 SING N N 52 Q2P C8 H3 SING N N 53 Q2P C9 H11 SING N N 54 Q2P C9 H12 SING N N 55 Q2P C10 H14 SING N N 56 Q2P C10 H13 SING N N 57 Q2P C11 H15 SING N N 58 Q2P C12 H17 SING N N 59 Q2P C12 H16 SING N N 60 Q2P C13 H19 SING N N 61 Q2P C13 H18 SING N N 62 Q2P C15 H20 SING N N 63 Q2P C17 H21 SING N N 64 Q2P C18 H22 SING N N 65 Q2P C23 H4 SING N N 66 Q2P N7 H32 SING N N 67 Q2P N7 H31 SING N N 68 Q2P C22 H29 SING N N 69 Q2P C22 H28 SING N N 70 Q2P C21 H26 SING N N 71 Q2P C21 H27 SING N N 72 Q2P O H9 SING N N 73 Q2P C20 H24 SING N N 74 Q2P C20 H25 SING N N 75 Q2P C19 H23 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 Q2P SMILES ACDLabs 12.01 "c2nc1n(cnc1c(N)n2)C5C(C(O)C(CN(CC3CN(C3)Cc4cccc(c4)Cl)CCC(C(O)=O)N)O5)O" Q2P InChI InChI 1.03 "InChI=1S/C25H33ClN8O5/c26-16-3-1-2-14(6-16)7-33-9-15(10-33)8-32(5-4-17(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/h1-3,6,12-13,15,17-18,20-21,24,35-36H,4-5,7-11,27H2,(H,37,38)(H2,28,29,30)/t17-,18+,20+,21+,24+/m0/s1" Q2P InChIKey InChI 1.03 XCVJSTZYHUNTCU-XCPBYIKRSA-N Q2P SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O" Q2P SMILES CACTVS 3.385 "N[CH](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O" Q2P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O" Q2P SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CN2CC(C2)CN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)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 Q2P "SYSTEMATIC NAME" ACDLabs 12.01 "5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine" Q2P "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-[(3-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 Q2P "Create component" 2019-09-11 RCSB Q2P "Initial release" 2020-07-01 RCSB ##