data_72M # _chem_comp.id 72M _chem_comp.name "~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 N6 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-17 _chem_comp.pdbx_modified_date 2016-08-24 _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 532.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 72M _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 5LQK _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 72M N3 N1 N 0 1 Y N N 8.824 19.732 17.233 6.459 0.600 -0.577 N3 72M 1 72M C4 C1 C 0 1 Y N N 7.961 19.942 14.500 5.464 2.867 -1.691 C4 72M 2 72M C5 C2 C 0 1 Y N N 7.733 19.037 16.776 5.143 0.672 -0.748 C5 72M 3 72M C6 C3 C 0 1 Y N N 7.240 19.081 15.399 4.591 1.829 -1.322 C6 72M 4 72M C8 C4 C 0 1 Y N N 5.907 17.717 16.459 2.951 0.476 -0.894 C8 72M 5 72M C10 C5 C 0 1 N N R 7.049 17.671 18.770 4.161 -1.497 0.112 C10 72M 6 72M C15 C6 C 0 1 N N N 6.161 13.436 18.495 0.511 -3.266 -0.211 C15 72M 7 72M C21 C7 C 0 1 Y N N 5.825 8.255 18.835 -5.379 -1.687 -0.895 C21 72M 8 72M C22 C8 C 0 1 Y N N 4.728 6.281 19.737 -5.615 0.678 -1.256 C22 72M 9 72M C24 C9 C 0 1 Y N N 5.891 6.942 19.362 -6.186 -0.575 -1.119 C24 72M 10 72M C26 C10 C 0 1 N N N 2.274 6.119 20.048 -3.631 2.204 -1.324 C26 72M 11 72M C1 C11 C 0 1 Y N N 9.410 20.487 16.271 7.238 1.597 -0.938 C1 72M 12 72M N2 N2 N 0 1 Y N N 9.057 20.642 14.967 6.766 2.705 -1.480 N2 72M 13 72M N7 N3 N 0 1 Y N N 6.104 18.246 15.251 3.250 1.645 -1.382 N7 72M 14 72M N9 N4 N 0 1 Y N N 6.873 18.132 17.424 4.085 -0.163 -0.489 N9 72M 15 72M C11 C12 C 0 1 N N S 6.175 16.428 20.595 2.941 -2.198 2.102 C11 72M 16 72M C12 C13 C 0 1 N N R 5.753 17.569 19.641 4.174 -1.379 1.648 C12 72M 17 72M O13 O1 O 0 1 N N N 7.596 16.339 18.717 3.000 -2.265 -0.248 O13 72M 18 72M C14 C14 C 0 1 N N R 6.849 15.485 19.594 2.691 -3.115 0.878 C14 72M 19 72M C16 C15 C 0 1 N N N 5.225 12.504 17.797 -0.929 -3.707 -0.258 C16 72M 20 72M N17 N5 N 0 1 N N N 5.467 11.152 18.241 -1.789 -2.545 -0.493 N17 72M 21 72M C18 C16 C 0 1 N N N 4.465 10.250 18.113 -3.125 -2.700 -0.574 C18 72M 22 72M C19 C17 C 0 1 Y N N 4.564 8.882 18.697 -3.991 -1.529 -0.810 C19 72M 23 72M O20 O2 O 0 1 N N N 3.459 10.628 17.477 -3.617 -3.805 -0.452 O20 72M 24 72M C23 C18 C 0 1 Y N N 3.479 6.890 19.596 -4.241 0.834 -1.173 C23 72M 25 72M C25 C19 C 0 1 Y N N 3.392 8.187 19.074 -3.429 -0.257 -0.951 C25 72M 26 72M O27 O3 O 0 1 N N N 7.068 8.764 18.507 -5.936 -2.917 -0.754 O27 72M 27 72M O28 O4 O 0 1 N N N 7.096 6.284 19.531 -7.536 -0.720 -1.202 O28 72M 28 72M O29 O5 O 0 1 N N N 7.145 16.870 21.527 3.243 -2.972 3.265 O29 72M 29 72M O30 O6 O 0 1 N N N 5.561 18.833 20.211 5.373 -1.943 2.183 O30 72M 30 72M N31 N6 N 0 1 N N N 7.567 20.049 13.192 4.978 4.031 -2.260 N31 72M 31 72M C32 C20 C 0 1 N N N 5.834 14.666 18.884 1.251 -3.556 0.830 C32 72M 32 72M C33 C21 C 0 1 Y N N 1.620 5.194 19.069 -3.536 2.863 0.028 C33 72M 33 72M C34 C22 C 0 1 Y N N 1.905 3.820 19.089 -2.401 2.697 0.800 C34 72M 34 72M C35 C23 C 0 1 Y N N 0.367 3.401 17.247 -3.362 4.073 2.508 C35 72M 35 72M C36 C24 C 0 1 Y N N 0.098 4.780 17.221 -4.492 4.249 1.731 C36 72M 36 72M C37 C25 C 0 1 Y N N 1.287 2.936 18.197 -2.315 3.301 2.040 C37 72M 37 72M C38 C26 C 0 1 Y N N 0.707 5.662 18.121 -4.581 3.639 0.493 C38 72M 38 72M C39 C27 C 0 1 N N N -0.288 2.468 16.276 -3.268 4.731 3.860 C39 72M 39 72M H1 H1 H 0 1 N N N 5.096 17.041 16.685 1.952 0.073 -0.820 H1 72M 40 72M H2 H2 H 0 1 N N N 7.754 18.333 19.294 5.062 -2.006 -0.228 H2 72M 41 72M H3 H3 H 0 1 N N N 7.164 13.090 18.696 0.933 -2.710 -1.035 H3 72M 42 72M H4 H4 H 0 1 N N N 4.791 5.282 20.143 -6.243 1.539 -1.430 H4 72M 43 72M H5 H5 H 0 1 N N N 1.516 6.852 20.361 -2.634 2.112 -1.754 H5 72M 44 72M H6 H6 H 0 1 N N N 2.579 5.514 20.915 -4.255 2.809 -1.980 H6 72M 45 72M H7 H7 H 0 1 N N N 10.280 21.044 16.585 8.303 1.507 -0.785 H7 72M 46 72M H8 H8 H 0 1 N N N 5.300 15.957 21.066 2.086 -1.547 2.282 H8 72M 47 72M H9 H9 H 0 1 N N N 4.903 17.253 19.018 4.075 -0.337 1.952 H9 72M 48 72M H10 H10 H 0 1 N N N 7.532 14.820 20.143 3.358 -3.977 0.901 H10 72M 49 72M H11 H11 H 0 1 N N N 5.388 12.567 16.711 -1.062 -4.427 -1.066 H11 72M 50 72M H12 H12 H 0 1 N N N 4.187 12.785 18.029 -1.198 -4.173 0.690 H12 72M 51 72M H13 H13 H 0 1 N N N 6.349 10.889 18.632 -1.396 -1.663 -0.590 H13 72M 52 72M H14 H14 H 0 1 N N N 2.427 8.657 18.959 -2.359 -0.129 -0.887 H14 72M 53 72M H15 H15 H 0 1 N N N 7.737 8.121 18.708 -6.034 -3.402 -1.585 H15 72M 54 72M H16 H16 H 0 1 N N N 6.938 5.420 19.894 -7.994 -0.636 -0.355 H16 72M 55 72M H17 H17 H 0 1 N N N 6.738 17.456 22.154 2.516 -3.536 3.562 H17 72M 56 72M H18 H18 H 0 1 N N N 4.781 18.821 20.753 5.434 -1.895 3.147 H18 72M 57 72M H19 H19 H 0 1 N N N 8.180 20.674 12.709 5.591 4.741 -2.511 H19 72M 58 72M H20 H20 H 0 1 N N N 7.601 19.148 12.759 4.026 4.138 -2.409 H20 72M 59 72M H21 H21 H 0 1 N N N 4.848 15.061 18.687 0.830 -4.112 1.655 H21 72M 60 72M H22 H22 H 0 1 N N N 2.615 3.437 19.807 -1.583 2.094 0.435 H22 72M 61 72M H23 H23 H 0 1 N N N -0.595 5.168 16.489 -5.310 4.851 2.096 H23 72M 62 72M H24 H24 H 0 1 N N N 1.522 1.883 18.241 -1.429 3.170 2.644 H24 72M 63 72M H25 H25 H 0 1 N N N 0.469 6.715 18.082 -5.463 3.777 -0.114 H25 72M 64 72M H26 H26 H 0 1 N N N 0.330 2.388 15.370 -2.826 5.722 3.752 H26 72M 65 72M H27 H27 H 0 1 N N N -0.394 1.475 16.737 -4.265 4.823 4.290 H27 72M 66 72M H28 H28 H 0 1 N N N -1.282 2.856 16.008 -2.643 4.125 4.517 H28 72M 67 # 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 72M N31 C4 SING N N 1 72M C4 N2 DOUB Y N 2 72M C4 C6 SING Y N 3 72M N2 C1 SING Y N 4 72M N7 C6 SING Y N 5 72M N7 C8 DOUB Y N 6 72M C6 C5 DOUB Y N 7 72M C1 N3 DOUB Y N 8 72M C39 C35 SING N N 9 72M C8 N9 SING Y N 10 72M C5 N3 SING Y N 11 72M C5 N9 SING Y N 12 72M C36 C35 DOUB Y N 13 72M C36 C38 SING Y N 14 72M C35 C37 SING Y N 15 72M N9 C10 SING N N 16 72M O20 C18 DOUB N N 17 72M C16 N17 SING N N 18 72M C16 C15 SING N N 19 72M C18 N17 SING N N 20 72M C18 C19 SING N N 21 72M C38 C33 DOUB Y N 22 72M C37 C34 DOUB Y N 23 72M C15 C32 DOUB N E 24 72M O27 C21 SING N N 25 72M C19 C21 DOUB Y N 26 72M C19 C25 SING Y N 27 72M O13 C10 SING N N 28 72M O13 C14 SING N N 29 72M C10 C12 SING N N 30 72M C21 C24 SING Y N 31 72M C32 C14 SING N N 32 72M C33 C34 SING Y N 33 72M C33 C26 SING N N 34 72M C25 C23 DOUB Y N 35 72M C24 O28 SING N N 36 72M C24 C22 DOUB Y N 37 72M C14 C11 SING N N 38 72M C23 C22 SING Y N 39 72M C23 C26 SING N N 40 72M C12 O30 SING N N 41 72M C12 C11 SING N N 42 72M C11 O29 SING N N 43 72M C8 H1 SING N N 44 72M C10 H2 SING N N 45 72M C15 H3 SING N N 46 72M C22 H4 SING N N 47 72M C26 H5 SING N N 48 72M C26 H6 SING N N 49 72M C1 H7 SING N N 50 72M C11 H8 SING N N 51 72M C12 H9 SING N N 52 72M C14 H10 SING N N 53 72M C16 H11 SING N N 54 72M C16 H12 SING N N 55 72M N17 H13 SING N N 56 72M C25 H14 SING N N 57 72M O27 H15 SING N N 58 72M O28 H16 SING N N 59 72M O29 H17 SING N N 60 72M O30 H18 SING N N 61 72M N31 H19 SING N N 62 72M N31 H20 SING N N 63 72M C32 H21 SING N N 64 72M C34 H22 SING N N 65 72M C36 H23 SING N N 66 72M C37 H24 SING N N 67 72M C38 H25 SING N N 68 72M C39 H26 SING N N 69 72M C39 H27 SING N N 70 72M C39 H28 SING N N 71 # 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 72M InChI InChI 1.03 "InChI=1S/C27H28N6O6/c1-14-4-6-15(7-5-14)9-16-10-17(21(35)18(34)11-16)26(38)29-8-2-3-19-22(36)23(37)27(39-19)33-13-32-20-24(28)30-12-31-25(20)33/h2-7,10-13,19,22-23,27,34-37H,8-9H2,1H3,(H,29,38)(H2,28,30,31)/b3-2+/t19-,22-,23-,27-/m1/s1" 72M InChIKey InChI 1.03 FFSCJXJCNPYSCS-ZQIFPUEYSA-N 72M SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(Cc2cc(O)c(O)c(c2)C(=O)NC\C=C\[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)cc1" 72M SMILES CACTVS 3.385 "Cc1ccc(Cc2cc(O)c(O)c(c2)C(=O)NCC=C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)cc1" 72M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1ccc(cc1)Cc2cc(c(c(c2)O)O)C(=O)NC/C=C/[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O" 72M SMILES "OpenEye OEToolkits" 2.0.5 "Cc1ccc(cc1)Cc2cc(c(c(c2)O)O)C(=O)NCC=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 72M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 72M "Create component" 2016-08-17 RCSB 72M "Initial release" 2016-08-31 RCSB #