data_Q2M # _chem_comp.id Q2M _chem_comp.name "5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H32 N8 O5 S" _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 532.616 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q2M _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 6U9M _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 Q2M C1 C1 C 0 1 Y N N 16.411 -23.264 8.367 5.891 -3.787 -0.516 C1 Q2M 1 Q2M C2 C2 C 0 1 Y N N 17.529 -21.512 9.317 4.507 -1.953 -0.465 C2 Q2M 2 Q2M C3 C3 C 0 1 Y N N 17.718 -20.905 8.045 5.205 -1.409 -1.556 C3 Q2M 3 Q2M C4 C4 C 0 1 Y N N 18.614 -19.543 9.472 3.650 0.002 -1.017 C4 Q2M 4 Q2M C5 C5 C 0 1 N N R 18.328 -20.882 11.659 2.534 -1.175 0.916 C5 Q2M 5 Q2M C6 C6 C 0 1 N N R 19.472 -21.931 11.881 3.109 -0.664 2.262 C6 Q2M 6 Q2M C7 C7 C 0 1 N N S 20.680 -20.993 12.002 1.825 -0.283 3.039 C7 Q2M 7 Q2M C8 C8 C 0 1 N N R 20.035 -19.856 12.815 0.761 -0.094 1.941 C8 Q2M 8 Q2M O1 O1 O 0 1 N N N 21.768 -21.562 12.655 1.446 -1.338 3.927 O1 Q2M 9 Q2M N1 N1 N 0 1 Y N N 16.537 -22.805 7.073 6.581 -3.314 -1.539 N1 Q2M 10 Q2M N2 N2 N 0 1 Y N N 16.870 -22.713 9.531 4.878 -3.136 0.014 N2 Q2M 11 Q2M N N3 N 0 1 N N N 17.385 -21.137 5.648 7.008 -1.655 -3.159 N Q2M 12 Q2M C C9 C 0 1 Y N N 17.209 -21.614 6.904 6.280 -2.142 -2.088 C Q2M 13 Q2M O O2 O 0 1 N N N 19.150 -22.568 13.072 3.825 -1.700 2.937 O Q2M 14 Q2M O3 O3 O 0 1 N N N 17.400 -15.575 15.910 0.754 6.007 -1.982 O3 Q2M 15 Q2M C22 C10 C 0 1 N N N 16.734 -15.917 14.939 0.828 5.702 -0.816 C22 Q2M 16 Q2M O2 O4 O 0 1 N N N 15.390 -15.827 15.011 1.951 5.956 -0.125 O2 Q2M 17 Q2M C21 C11 C 0 1 N N S 17.274 -16.489 13.599 -0.340 5.038 -0.135 C21 Q2M 18 Q2M N7 N4 N 0 1 N N N 16.236 -16.565 12.551 -1.554 5.240 -0.938 N7 Q2M 19 Q2M C20 C12 C 0 1 N N N 18.427 -15.545 13.123 -0.065 3.539 0.003 C20 Q2M 20 Q2M C19 C13 C 0 1 N N N 19.614 -16.328 12.483 -1.203 2.881 0.786 C19 Q2M 21 Q2M N5 N5 N 0 1 N N N 20.116 -17.438 13.410 -0.885 1.466 1.016 N5 Q2M 22 Q2M C10 C14 C 0 1 N N N 20.831 -16.983 14.663 -2.082 0.716 1.421 C10 Q2M 23 Q2M C11 C15 C 0 1 N N N 20.747 -18.113 15.743 -3.079 0.681 0.261 C11 Q2M 24 Q2M C18 C16 C 0 1 N N N 20.906 -17.763 17.250 -2.868 -0.502 -0.701 C18 Q2M 25 Q2M N6 N6 N 0 1 N N N 19.671 -18.586 17.557 -4.341 -0.633 -0.705 N6 Q2M 26 Q2M C13 C17 C 0 1 N N N 18.688 -17.998 18.516 -4.745 -2.043 -0.620 C13 Q2M 27 Q2M C14 C18 C 0 1 Y N N 17.437 -18.821 18.522 -6.226 -2.158 -0.872 C14 Q2M 28 Q2M S S1 S 0 1 Y N N 17.492 -20.548 18.454 -7.475 -2.071 0.364 S Q2M 29 Q2M C17 C19 C 0 1 Y N N 15.785 -20.664 18.448 -8.730 -2.294 -0.847 C17 Q2M 30 Q2M C16 C20 C 0 1 Y N N 15.188 -19.448 18.498 -8.173 -2.416 -2.053 C16 Q2M 31 Q2M C15 C21 C 0 1 Y N N 16.153 -18.367 18.545 -6.791 -2.336 -2.067 C15 Q2M 32 Q2M C12 C22 C 0 1 N N N 19.291 -18.561 16.109 -4.423 0.023 0.619 C12 Q2M 33 Q2M C9 C23 C 0 1 N N N 20.841 -18.541 12.648 0.187 1.322 2.010 C9 Q2M 34 Q2M O4 O5 O 0 1 N N N 18.704 -19.710 12.332 1.411 -0.300 0.676 O4 Q2M 35 Q2M N4 N7 N 0 1 Y N N 18.124 -20.647 10.227 3.528 -1.045 -0.152 N4 Q2M 36 Q2M N3 N8 N 0 1 Y N N 18.388 -19.673 8.167 4.633 -0.215 -1.841 N3 Q2M 37 Q2M H7 H1 H 0 1 N N N 15.872 -24.193 8.477 6.166 -4.747 -0.103 H7 Q2M 38 Q2M H8 H2 H 0 1 N N N 19.115 -18.693 9.911 3.018 0.878 -1.022 H8 Q2M 39 Q2M H H3 H 0 1 N N N 17.404 -21.290 12.095 2.202 -2.209 1.009 H Q2M 40 Q2M H1 H4 H 0 1 N N N 19.566 -22.608 11.019 3.743 0.209 2.108 H1 Q2M 41 Q2M H2 H5 H 0 1 N N N 20.956 -20.619 11.005 1.974 0.644 3.592 H2 Q2M 42 Q2M H3 H6 H 0 1 N N N 20.031 -20.136 13.879 -0.039 -0.824 2.070 H3 Q2M 43 Q2M H10 H7 H 0 1 N N N 22.478 -20.932 12.696 2.107 -1.539 4.603 H10 Q2M 44 Q2M H5 H8 H 0 1 N N N 16.971 -21.767 4.991 7.748 -2.170 -3.517 H5 Q2M 45 Q2M H6 H9 H 0 1 N N N 16.951 -20.240 5.568 6.779 -0.798 -3.552 H6 Q2M 46 Q2M H9 H10 H 0 1 N N N 19.809 -23.224 13.269 4.204 -1.429 3.784 H9 Q2M 47 Q2M H29 H11 H 0 1 N N N 15.140 -15.488 15.863 2.674 6.384 -0.605 H29 Q2M 48 Q2M H4 H12 H 0 1 N N N 17.692 -17.490 13.783 -0.481 5.474 0.854 H4 Q2M 49 Q2M H15 H13 H 0 1 N N N 15.499 -17.168 12.855 -1.449 4.844 -1.860 H15 Q2M 50 Q2M H31 H14 H 0 1 N N N 15.869 -15.651 12.379 -2.364 4.859 -0.471 H31 Q2M 51 Q2M H27 H16 H 0 1 N N N 18.803 -14.982 13.990 0.002 3.089 -0.987 H27 Q2M 52 Q2M H28 H17 H 0 1 N N N 18.024 -14.844 12.377 0.875 3.390 0.535 H28 Q2M 53 Q2M H26 H18 H 0 1 N N N 19.278 -16.777 11.537 -1.325 3.387 1.744 H26 Q2M 54 Q2M H25 H19 H 0 1 N N N 20.439 -15.628 12.284 -2.128 2.957 0.215 H25 Q2M 55 Q2M H13 H21 H 0 1 N N N 21.886 -16.775 14.430 -1.800 -0.302 1.689 H13 Q2M 56 Q2M H14 H22 H 0 1 N N N 20.353 -16.070 15.048 -2.542 1.204 2.281 H14 Q2M 57 Q2M H33 H23 H 0 1 N N N 21.370 -18.976 15.465 -3.181 1.644 -0.240 H33 Q2M 58 Q2M H24 H24 H 0 1 N N N 21.830 -18.147 17.707 -2.450 -0.214 -1.666 H24 Q2M 59 Q2M H23 H25 H 0 1 N N N 20.802 -16.692 17.478 -2.352 -1.349 -0.249 H23 Q2M 60 Q2M H18 H27 H 0 1 N N N 19.124 -17.987 19.526 -4.203 -2.622 -1.368 H18 Q2M 61 Q2M H19 H28 H 0 1 N N N 18.448 -16.969 18.209 -4.514 -2.427 0.374 H19 Q2M 62 Q2M H22 H29 H 0 1 N N N 15.245 -21.599 18.409 -9.791 -2.328 -0.646 H22 Q2M 63 Q2M H21 H30 H 0 1 N N N 14.118 -19.301 18.502 -8.755 -2.562 -2.951 H21 Q2M 64 Q2M H20 H31 H 0 1 N N N 15.885 -17.322 18.593 -6.214 -2.414 -2.977 H20 Q2M 65 Q2M H16 H32 H 0 1 N N N 18.516 -17.821 15.860 -4.363 -0.671 1.457 H16 Q2M 66 Q2M H17 H33 H 0 1 N N N 19.006 -19.542 15.701 -5.248 0.730 0.709 H17 Q2M 67 Q2M H11 H34 H 0 1 N N N 21.854 -18.671 13.056 -0.215 1.503 3.007 H11 Q2M 68 Q2M H12 H35 H 0 1 N N N 20.906 -18.277 11.582 0.976 2.044 1.800 H12 Q2M 69 # # 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 Q2M N C SING N N 1 Q2M C N1 DOUB Y N 2 Q2M C C3 SING Y N 3 Q2M N1 C1 SING Y N 4 Q2M C3 N3 SING Y N 5 Q2M C3 C2 DOUB Y N 6 Q2M N3 C4 DOUB Y N 7 Q2M C1 N2 DOUB Y N 8 Q2M C2 N2 SING Y N 9 Q2M C2 N4 SING Y N 10 Q2M C4 N4 SING Y N 11 Q2M N4 C5 SING N N 12 Q2M C5 C6 SING N N 13 Q2M C5 O4 SING N N 14 Q2M C6 C7 SING N N 15 Q2M C6 O SING N N 16 Q2M C7 O1 SING N N 17 Q2M C7 C8 SING N N 18 Q2M O4 C8 SING N N 19 Q2M C19 C20 SING N N 20 Q2M C19 N5 SING N N 21 Q2M N7 C21 SING N N 22 Q2M C9 C8 SING N N 23 Q2M C9 N5 SING N N 24 Q2M C20 C21 SING N N 25 Q2M N5 C10 SING N N 26 Q2M C21 C22 SING N N 27 Q2M C10 C11 SING N N 28 Q2M C22 O2 SING N N 29 Q2M C22 O3 DOUB N N 30 Q2M C11 C12 SING N N 31 Q2M C11 C18 SING N N 32 Q2M C12 N6 SING N N 33 Q2M C18 N6 SING N N 34 Q2M N6 C13 SING N N 35 Q2M C17 S SING Y N 36 Q2M C17 C16 DOUB Y N 37 Q2M S C14 SING Y N 38 Q2M C16 C15 SING Y N 39 Q2M C13 C14 SING N N 40 Q2M C14 C15 DOUB Y N 41 Q2M C1 H7 SING N N 42 Q2M C4 H8 SING N N 43 Q2M C5 H SING N N 44 Q2M C6 H1 SING N N 45 Q2M C7 H2 SING N N 46 Q2M C8 H3 SING N N 47 Q2M O1 H10 SING N N 48 Q2M N H5 SING N N 49 Q2M N H6 SING N N 50 Q2M O H9 SING N N 51 Q2M O2 H29 SING N N 52 Q2M C21 H4 SING N N 53 Q2M N7 H15 SING N N 54 Q2M N7 H31 SING N N 55 Q2M C20 H27 SING N N 56 Q2M C20 H28 SING N N 57 Q2M C19 H26 SING N N 58 Q2M C19 H25 SING N N 59 Q2M C10 H13 SING N N 60 Q2M C10 H14 SING N N 61 Q2M C11 H33 SING N N 62 Q2M C18 H24 SING N N 63 Q2M C18 H23 SING N N 64 Q2M C13 H18 SING N N 65 Q2M C13 H19 SING N N 66 Q2M C17 H22 SING N N 67 Q2M C16 H21 SING N N 68 Q2M C15 H20 SING N N 69 Q2M C12 H16 SING N N 70 Q2M C12 H17 SING N N 71 Q2M C9 H11 SING N N 72 Q2M C9 H12 SING N N 73 # # 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 Q2M SMILES ACDLabs 12.01 "c2nc1n(cnc1c(n2)N)C5C(C(O)C(CN(CCC(C(=O)O)N)CC3CN(C3)Cc4cccs4)O5)O" Q2M InChI InChI 1.03 "InChI=1S/C23H32N8O5S/c24-15(23(34)35)3-4-29(6-13-7-30(8-13)9-14-2-1-5-37-14)10-16-18(32)19(33)22(36-16)31-12-28-17-20(25)26-11-27-21(17)31/h1-2,5,11-13,15-16,18-19,22,32-33H,3-4,6-10,24H2,(H,34,35)(H2,25,26,27)/t15-,16+,18+,19+,22+/m0/s1" Q2M InChIKey InChI 1.03 KJOQVBZBXKPYJX-XVZIYINBSA-N Q2M SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCN(CC1CN(C1)Cc2sccc2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O" Q2M SMILES CACTVS 3.385 "N[CH](CCN(CC1CN(C1)Cc2sccc2)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O" Q2M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O" Q2M SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)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 Q2M "SYSTEMATIC NAME" ACDLabs 12.01 "5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine" Q2M "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-(thiophen-2-ylmethyl)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 Q2M "Create component" 2019-09-11 RCSB Q2M "Initial release" 2020-07-01 RCSB ##