data_Q2V # _chem_comp.id Q2V _chem_comp.name "5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H42 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 630.737 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q2V _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 6U9K _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 Q2V N1 N1 N 0 1 Y N N 263.342 -89.311 212.380 -8.865 -2.330 1.867 N1 Q2V 1 Q2V C2 C1 C 0 1 Y N N 264.971 -89.496 214.571 -6.489 -1.614 0.797 C2 Q2V 2 Q2V C3 C2 C 0 1 Y N N 265.575 -89.384 213.292 -7.528 -0.672 0.877 C3 Q2V 3 Q2V O4 O1 O 0 1 N N N 267.112 -89.621 217.547 -3.115 -0.493 -0.139 O4 Q2V 4 Q2V C6 C3 C 0 1 N N R 265.478 -91.359 217.154 -4.107 -2.175 -1.481 C6 Q2V 5 Q2V C8 C4 C 0 1 N N R 267.587 -90.822 218.117 -2.022 -1.060 -0.893 C8 Q2V 6 Q2V C9 C5 C 0 1 N N N 269.120 -90.847 217.918 -1.140 0.050 -1.468 C9 Q2V 7 Q2V C10 C6 C 0 1 N N N 270.571 -90.133 219.856 0.771 1.424 -0.900 C10 Q2V 8 Q2V C11 C7 C 0 1 N N N 269.595 -90.738 220.895 1.735 1.734 0.247 C11 Q2V 9 Q2V C12 C8 C 0 1 N N N 268.367 -89.859 221.333 2.908 2.645 -0.157 C12 Q2V 10 Q2V C13 C9 C 0 1 N N N 268.661 -88.963 223.676 5.025 1.460 -0.020 C13 Q2V 11 Q2V C16 C10 C 0 1 Y N N 265.827 -86.383 224.060 8.268 -0.147 1.224 C16 Q2V 12 Q2V C17 C11 C 0 1 Y N N 264.581 -87.033 224.038 7.871 -1.179 2.054 C17 Q2V 13 Q2V C18 C12 C 0 1 Y N N 263.449 -86.368 223.555 8.764 -1.722 2.958 C18 Q2V 14 Q2V C19 C13 C 0 1 Y N N 263.536 -85.044 223.097 10.055 -1.233 3.032 C19 Q2V 15 Q2V C20 C14 C 0 1 Y N N 264.767 -84.378 223.136 10.452 -0.202 2.202 C20 Q2V 16 Q2V C21 C15 C 0 1 Y N N 265.909 -85.036 223.617 9.560 0.337 1.294 C21 Q2V 17 Q2V C22 C16 C 0 1 Y N N 267.269 -87.251 225.943 7.052 -0.535 -0.880 C22 Q2V 18 Q2V C23 C17 C 0 1 Y N N 268.064 -86.304 226.625 7.454 -0.229 -2.167 C23 Q2V 19 Q2V C24 C18 C 0 1 Y N N 268.268 -86.398 228.011 7.238 -1.130 -3.192 C24 Q2V 20 Q2V C25 C19 C 0 1 Y N N 267.680 -87.443 228.737 6.619 -2.339 -2.931 C25 Q2V 21 Q2V C26 C20 C 0 1 Y N N 266.888 -88.396 228.076 6.218 -2.646 -1.644 C26 Q2V 22 Q2V C27 C21 C 0 1 Y N N 266.672 -88.305 226.689 6.433 -1.744 -0.619 C27 Q2V 23 Q2V C28 C22 C 0 1 N N N 270.047 -90.630 222.342 2.793 0.640 0.480 C28 Q2V 24 Q2V C29 C23 C 0 1 N N N 270.361 -88.656 217.794 -1.262 1.580 0.404 C29 Q2V 25 Q2V C30 C24 C 0 1 N N N 270.467 -87.280 218.535 -1.946 2.581 -0.530 C30 Q2V 26 Q2V O3 O2 O 0 1 N N N 268.893 -84.768 220.424 -4.606 4.425 -0.837 O3 Q2V 27 Q2V C32 C25 C 0 1 N N N 269.224 -85.925 220.270 -3.426 4.569 -0.621 C32 Q2V 28 Q2V O2 O3 O 0 1 N N N 269.769 -86.526 221.334 -2.754 5.576 -1.200 O2 Q2V 29 Q2V C31 C26 C 0 1 N N S 269.075 -86.793 219.011 -2.708 3.616 0.300 C31 Q2V 30 Q2V N7 N2 N 0 1 N N N 268.473 -85.930 217.989 -3.685 2.933 1.157 N7 Q2V 31 Q2V N5 N3 N 0 1 N N N 269.747 -89.694 218.694 -0.392 0.694 -0.380 N5 Q2V 32 Q2V C7 C27 C 0 1 N N S 266.862 -91.995 217.377 -2.699 -1.855 -2.032 C7 Q2V 33 Q2V O1 O4 O 0 1 N N N 266.709 -93.079 218.221 -1.980 -3.061 -2.296 O1 Q2V 34 Q2V O O5 O 0 1 N N N 264.678 -91.286 218.282 -4.300 -3.588 -1.388 O Q2V 35 Q2V C5 C28 C 0 1 N N R 265.893 -89.854 216.900 -4.114 -1.534 -0.075 C5 Q2V 36 Q2V N4 N4 N 0 1 Y N N 266.021 -89.592 215.473 -5.430 -0.961 0.218 N4 Q2V 37 Q2V N2 N5 N 0 1 Y N N 263.614 -89.516 214.808 -6.697 -2.845 1.252 N2 Q2V 38 Q2V C1 C29 C 0 1 Y N N 262.891 -89.424 213.667 -7.859 -3.181 1.771 C1 Q2V 39 Q2V C4 C30 C 0 1 Y N N 267.219 -89.513 214.711 -5.828 0.317 -0.037 C4 Q2V 40 Q2V N3 N6 N 0 1 Y N N 266.980 -89.392 213.393 -7.059 0.485 0.351 N3 Q2V 41 Q2V C C31 C 0 1 Y N N 264.689 -89.293 212.176 -8.750 -1.078 1.439 C Q2V 42 Q2V N N7 N 0 1 N N N 265.166 -89.168 210.903 -9.810 -0.194 1.543 N Q2V 43 Q2V N6 N8 N 0 1 N N N 268.690 -90.135 222.767 3.756 1.749 0.661 N6 Q2V 44 Q2V C14 C32 C 0 1 N N N 267.209 -88.434 223.673 5.971 0.746 0.947 C14 Q2V 45 Q2V C15 C33 C 0 1 N N N 267.117 -87.102 224.426 7.293 0.445 0.239 C15 Q2V 46 Q2V H1 H1 H 0 1 N N N 264.975 -91.783 216.272 -4.875 -1.726 -2.111 H1 Q2V 47 Q2V H3 H2 H 0 1 N N N 267.356 -90.875 219.191 -1.432 -1.726 -0.264 H3 Q2V 48 Q2V H11 H3 H 0 1 N N N 269.523 -91.801 218.288 -0.440 -0.377 -2.186 H11 Q2V 49 Q2V H12 H4 H 0 1 N N N 269.354 -90.740 216.848 -1.765 0.790 -1.967 H12 Q2V 50 Q2V H13 H5 H 0 1 N N N 271.302 -90.891 219.537 0.440 2.356 -1.358 H13 Q2V 51 Q2V H14 H6 H 0 1 N N N 271.101 -89.273 220.291 1.280 0.813 -1.646 H14 Q2V 52 Q2V H15 H7 H 0 1 N N N 269.288 -91.759 220.626 1.224 2.053 1.156 H15 Q2V 53 Q2V H17 H8 H 0 1 N N N 268.448 -88.799 221.049 3.139 2.617 -1.222 H17 Q2V 54 Q2V H16 H9 H 0 1 N N N 267.393 -90.252 221.007 2.832 3.658 0.237 H16 Q2V 55 Q2V H19 H10 H 0 1 N N N 268.952 -89.265 224.693 4.838 0.822 -0.883 H19 Q2V 56 Q2V H18 H11 H 0 1 N N N 269.349 -88.185 223.313 5.481 2.394 -0.350 H18 Q2V 57 Q2V H23 H12 H 0 1 N N N 264.497 -88.049 224.395 6.862 -1.561 1.996 H23 Q2V 58 Q2V H24 H13 H 0 1 N N N 262.498 -86.879 223.534 8.454 -2.528 3.607 H24 Q2V 59 Q2V H25 H14 H 0 1 N N N 262.659 -84.542 222.717 10.752 -1.654 3.742 H25 Q2V 60 Q2V H26 H15 H 0 1 N N N 264.838 -83.356 222.795 11.461 0.180 2.260 H26 Q2V 61 Q2V H27 H16 H 0 1 N N N 266.855 -84.516 223.651 9.871 1.143 0.645 H27 Q2V 62 Q2V H28 H17 H 0 1 N N N 268.521 -85.496 226.073 7.937 0.715 -2.371 H28 Q2V 63 Q2V H29 H18 H 0 1 N N N 268.878 -85.665 228.518 7.551 -0.890 -4.197 H29 Q2V 64 Q2V H30 H19 H 0 1 N N N 267.836 -87.515 229.803 6.450 -3.043 -3.732 H30 Q2V 65 Q2V H31 H20 H 0 1 N N N 266.442 -89.204 228.636 5.734 -3.590 -1.440 H31 Q2V 66 Q2V H32 H21 H 0 1 N N N 266.053 -89.036 226.190 6.119 -1.983 0.386 H32 Q2V 67 Q2V H34 H22 H 0 1 N N N 270.329 -91.593 222.792 2.626 0.052 1.383 H34 Q2V 68 Q2V H33 H23 H 0 1 N N N 270.855 -89.901 222.501 2.990 0.026 -0.399 H33 Q2V 69 Q2V H35 H24 H 0 1 N N N 269.734 -88.537 216.898 -0.665 2.120 1.139 H35 Q2V 70 Q2V H36 H25 H 0 1 N N N 271.367 -88.985 217.496 -2.019 0.986 0.917 H36 Q2V 71 Q2V H38 H26 H 0 1 N N N 271.126 -87.392 219.408 -1.194 3.084 -1.137 H38 Q2V 72 Q2V H37 H27 H 0 1 N N N 270.893 -86.534 217.848 -2.643 2.052 -1.180 H37 Q2V 73 Q2V H39 H28 H 0 1 N N N 269.804 -85.914 222.060 -3.258 6.161 -1.783 H39 Q2V 74 Q2V H4 H29 H 0 1 N N N 268.431 -87.658 219.225 -2.005 4.171 0.921 H4 Q2V 75 Q2V H40 H30 H 0 1 N N N 267.575 -85.619 218.301 -4.272 2.315 0.616 H40 Q2V 76 Q2V H42 H31 H 0 1 N N N 269.064 -85.139 217.831 -3.225 2.433 1.903 H42 Q2V 77 Q2V H2 H34 H 0 1 N N N 267.357 -92.232 216.424 -2.771 -1.247 -2.933 H2 Q2V 78 Q2V H10 H35 H 0 1 N N N 267.554 -93.486 218.371 -2.394 -3.628 -2.961 H10 Q2V 79 Q2V H9 H36 H 0 1 N N N 264.377 -92.157 218.514 -4.245 -4.048 -2.237 H9 Q2V 80 Q2V H H37 H 0 1 N N N 265.107 -89.211 217.322 -3.844 -2.273 0.680 H Q2V 81 Q2V H7 H38 H 0 1 N N N 261.818 -89.442 213.788 -7.996 -4.190 2.132 H7 Q2V 82 Q2V H8 H39 H 0 1 N N N 268.209 -89.546 215.142 -5.212 1.079 -0.492 H8 Q2V 83 Q2V H5 H40 H 0 1 N N N 264.399 -89.104 210.264 -10.649 -0.486 1.933 H5 Q2V 84 Q2V H6 H41 H 0 1 N N N 265.725 -88.342 210.836 -9.714 0.718 1.227 H6 Q2V 85 Q2V H20 H43 H 0 1 N N N 266.881 -88.285 222.634 6.159 1.384 1.811 H20 Q2V 86 Q2V H21 H44 H 0 1 N N N 266.555 -89.171 224.162 5.515 -0.188 1.278 H21 Q2V 87 Q2V H22 H45 H 0 1 N N N 267.950 -86.475 224.077 7.705 1.368 -0.169 H22 Q2V 88 # # 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 Q2V N C SING N N 1 Q2V C N1 DOUB Y N 2 Q2V C C3 SING Y N 3 Q2V N1 C1 SING Y N 4 Q2V C3 N3 SING Y N 5 Q2V C3 C2 DOUB Y N 6 Q2V N3 C4 DOUB Y N 7 Q2V C1 N2 DOUB Y N 8 Q2V C2 N2 SING Y N 9 Q2V C2 N4 SING Y N 10 Q2V C4 N4 SING Y N 11 Q2V N4 C5 SING N N 12 Q2V C5 C6 SING N N 13 Q2V C5 O4 SING N N 14 Q2V C6 C7 SING N N 15 Q2V C6 O SING N N 16 Q2V C7 C8 SING N N 17 Q2V C7 O1 SING N N 18 Q2V O4 C8 SING N N 19 Q2V C29 C30 SING N N 20 Q2V C29 N5 SING N N 21 Q2V C9 C8 SING N N 22 Q2V C9 N5 SING N N 23 Q2V N7 C31 SING N N 24 Q2V C30 C31 SING N N 25 Q2V N5 C10 SING N N 26 Q2V C31 C32 SING N N 27 Q2V C10 C11 SING N N 28 Q2V C32 O3 DOUB N N 29 Q2V C32 O2 SING N N 30 Q2V C11 C12 SING N N 31 Q2V C11 C28 SING N N 32 Q2V C12 N6 SING N N 33 Q2V C28 N6 SING N N 34 Q2V N6 C13 SING N N 35 Q2V C19 C20 DOUB Y N 36 Q2V C19 C18 SING Y N 37 Q2V C20 C21 SING Y N 38 Q2V C18 C17 DOUB Y N 39 Q2V C21 C16 DOUB Y N 40 Q2V C14 C13 SING N N 41 Q2V C14 C15 SING N N 42 Q2V C17 C16 SING Y N 43 Q2V C16 C15 SING N N 44 Q2V C15 C22 SING N N 45 Q2V C22 C23 DOUB Y N 46 Q2V C22 C27 SING Y N 47 Q2V C23 C24 SING Y N 48 Q2V C27 C26 DOUB Y N 49 Q2V C24 C25 DOUB Y N 50 Q2V C26 C25 SING Y N 51 Q2V C6 H1 SING N N 52 Q2V C8 H3 SING N N 53 Q2V C9 H11 SING N N 54 Q2V C9 H12 SING N N 55 Q2V C10 H13 SING N N 56 Q2V C10 H14 SING N N 57 Q2V C11 H15 SING N N 58 Q2V C12 H17 SING N N 59 Q2V C12 H16 SING N N 60 Q2V C13 H19 SING N N 61 Q2V C13 H18 SING N N 62 Q2V C17 H23 SING N N 63 Q2V C18 H24 SING N N 64 Q2V C19 H25 SING N N 65 Q2V C20 H26 SING N N 66 Q2V C21 H27 SING N N 67 Q2V C23 H28 SING N N 68 Q2V C24 H29 SING N N 69 Q2V C25 H30 SING N N 70 Q2V C26 H31 SING N N 71 Q2V C27 H32 SING N N 72 Q2V C28 H34 SING N N 73 Q2V C28 H33 SING N N 74 Q2V C29 H35 SING N N 75 Q2V C29 H36 SING N N 76 Q2V C30 H38 SING N N 77 Q2V C30 H37 SING N N 78 Q2V O2 H39 SING N N 79 Q2V C31 H4 SING N N 80 Q2V N7 H40 SING N N 81 Q2V N7 H42 SING N N 82 Q2V C7 H2 SING N N 83 Q2V O1 H10 SING N N 84 Q2V O H9 SING N N 85 Q2V C5 H SING N N 86 Q2V C1 H7 SING N N 87 Q2V C4 H8 SING N N 88 Q2V N H5 SING N N 89 Q2V N H6 SING N N 90 Q2V C14 H20 SING N N 91 Q2V C14 H21 SING N N 92 Q2V C15 H22 SING N N 93 # # 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 Q2V SMILES ACDLabs 12.01 "n6cnc5n(C4OC(CN(CC3CN(CCC(c1ccccc1)c2ccccc2)C3)CCC(C(=O)O)N)C(C4O)O)cnc5c6N" Q2V InChI InChI 1.03 "InChI=1S/C33H42N8O5/c34-25(33(44)45)12-14-40(18-26-28(42)29(43)32(46-26)41-20-38-27-30(35)36-19-37-31(27)41)17-21-15-39(16-21)13-11-24(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,19-21,24-26,28-29,32,42-43H,11-18,34H2,(H,44,45)(H2,35,36,37)/t25-,26+,28+,29+,32+/m0/s1" Q2V InChIKey InChI 1.03 VHPRRJZGFMSHQV-JUCHKJSUSA-N Q2V SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCN(CC1CN(CCC(c2ccccc2)c3ccccc3)C1)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O" Q2V SMILES CACTVS 3.385 "N[CH](CCN(CC1CN(CCC(c2ccccc2)c3ccccc3)C1)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(O)=O" Q2V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(CCN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)c6ccccc6" Q2V SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(CCN2CC(C2)CN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)c6ccccc6" # # 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 Q2V "SYSTEMATIC NAME" ACDLabs 12.01 "5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine" Q2V "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-(3,3-diphenylpropyl)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 Q2V "Create component" 2019-09-11 RCSB Q2V "Initial release" 2020-07-01 RCSB ##