data_37P # _chem_comp.id 37P _chem_comp.name "5'-O-{[5-(7-hydroxy-3-oxo-3H-phenoxazin-2-yl)pentanoyl]sulfamoyl}adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H27 N7 O10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-01 _chem_comp.pdbx_modified_date 2014-10-17 _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 641.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 37P _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 4TVW _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 37P O2S O1 O 0 1 N N N 65.623 -55.114 51.113 -4.172 4.892 -0.973 O2S 37P 1 37P S S1 S 0 1 N N N 66.156 -55.339 52.412 -4.249 4.171 0.249 S 37P 2 37P O1S O2 O 0 1 N N N 67.418 -55.980 52.510 -4.942 4.651 1.393 O1S 37P 3 37P "O5'" O3 O 0 1 N N N 65.160 -56.203 53.183 -4.861 2.819 -0.088 "O5'" 37P 4 37P "C5'" C1 C 0 1 N N N 65.596 -57.404 53.814 -5.192 2.029 1.056 "C5'" 37P 5 37P "C4'" C2 C 0 1 N N R 64.546 -57.983 54.731 -5.797 0.700 0.600 "C4'" 37P 6 37P "C3'" C3 C 0 1 N N S 63.099 -57.894 54.230 -6.264 -0.111 1.828 "C3'" 37P 7 37P "O3'" O4 O 0 1 N N N 62.691 -59.150 53.703 -7.677 -0.001 2.003 "O3'" 37P 8 37P "C2'" C4 C 0 1 N N R 62.334 -57.641 55.516 -5.866 -1.561 1.436 "C2'" 37P 9 37P "O2'" O5 O 0 1 N N N 62.109 -58.808 56.279 -6.869 -2.165 0.616 "O2'" 37P 10 37P "C1'" C5 C 0 1 N N S 63.299 -56.694 56.211 -4.568 -1.302 0.631 "C1'" 37P 11 37P N9A N1 N 0 1 Y N N 62.960 -56.409 57.630 -4.326 -2.398 -0.310 N9A 37P 12 37P C4A C6 C 0 1 Y N N 63.728 -55.715 58.465 -3.695 -3.584 -0.031 C4A 37P 13 37P N3A N2 N 0 1 Y N N 64.942 -55.135 58.370 -3.137 -4.118 1.051 N3A 37P 14 37P C2A C7 C 0 1 Y N N 65.484 -54.498 59.419 -2.594 -5.316 1.004 C2A 37P 15 37P N1A N3 N 0 1 Y N N 64.885 -54.384 60.617 -2.571 -6.041 -0.099 N1A 37P 16 37P C6A C8 C 0 1 Y N N 63.670 -54.917 60.852 -3.104 -5.590 -1.230 C6A 37P 17 37P N6A N4 N 0 1 N N N 63.094 -54.781 62.068 -3.076 -6.358 -2.381 N6A 37P 18 37P C5A C9 C 0 1 Y N N 63.005 -55.637 59.740 -3.697 -4.316 -1.230 C5A 37P 19 37P N7A N5 N 0 1 Y N N 61.845 -56.287 59.550 -4.318 -3.554 -2.162 N7A 37P 20 37P C8A C10 C 0 1 Y N N 61.826 -56.740 58.272 -4.692 -2.430 -1.623 C8A 37P 21 37P "O4'" O6 O 0 1 N N N 64.570 -57.265 55.997 -4.805 -0.077 -0.080 "O4'" 37P 22 37P N45 N6 N 0 1 N N N 66.267 -53.881 53.159 -2.688 3.896 0.729 N45 37P 23 37P C44 C11 C 0 1 N N N 66.691 -53.807 54.418 -1.791 3.402 -0.147 C44 37P 24 37P O46 O7 O 0 1 N N N 66.530 -54.713 55.218 -2.126 3.159 -1.286 O46 37P 25 37P C43 C12 C 0 1 N N N 67.396 -52.536 54.839 -0.370 3.152 0.290 C43 37P 26 37P C42 C13 C 0 1 N N N 66.394 -51.398 55.008 0.435 2.595 -0.886 C42 37P 27 37P C16 C14 C 0 1 N N N 66.885 -50.332 55.984 1.877 2.341 -0.442 C16 37P 28 37P C15 C15 C 0 1 N N N 65.782 -49.930 56.959 2.681 1.784 -1.618 C15 37P 29 37P C13 C16 C 0 1 N N N 65.923 -48.473 57.341 4.102 1.534 -1.181 C13 37P 30 37P C12 C17 C 0 1 N N N 64.869 -47.812 58.158 5.038 2.594 -1.214 C12 37P 31 37P O16 O8 O 0 1 N N N 63.865 -48.457 58.535 4.677 3.698 -1.596 O16 37P 32 37P C17 C18 C 0 1 N N N 64.999 -46.473 58.506 6.370 2.410 -0.817 C17 37P 33 37P C8 C19 C 0 1 N N N 66.111 -45.748 58.093 6.795 1.188 -0.386 C8 37P 34 37P C9 C20 C 0 1 N N N 67.169 -46.405 57.276 5.844 0.068 -0.342 C9 37P 35 37P C14 C21 C 0 1 N N N 67.035 -47.746 56.929 4.462 0.301 -0.759 C14 37P 36 37P O7 O9 O 0 1 N N N 66.238 -44.429 58.437 8.072 0.985 0.002 O7 37P 37 37P C6 C22 C 0 1 Y N N 67.339 -43.728 58.023 8.446 -0.244 0.421 C6 37P 38 37P C11 C23 C 0 1 Y N N 68.383 -44.400 57.208 7.511 -1.308 0.455 C11 37P 39 37P N10 N7 N 0 1 N N N 68.251 -45.701 56.872 6.245 -1.119 0.074 N10 37P 40 37P C1 C24 C 0 1 Y N N 67.497 -42.388 58.354 9.753 -0.470 0.822 C1 37P 41 37P C2 C25 C 0 1 Y N N 68.623 -41.693 57.923 10.137 -1.730 1.253 C2 37P 42 37P O15 O10 O 0 1 N N N 68.774 -40.379 58.250 11.417 -1.946 1.645 O15 37P 43 37P C3 C26 C 0 1 Y N N 69.599 -42.326 57.158 9.214 -2.780 1.286 C3 37P 44 37P C4 C27 C 0 1 Y N N 69.488 -43.666 56.800 7.927 -2.583 0.897 C4 37P 45 37P H1 H1 H 0 1 N N N 65.835 -58.145 53.037 -4.291 1.838 1.639 H1 37P 46 37P H2 H2 H 0 1 N N N 66.499 -57.186 54.403 -5.915 2.566 1.671 H2 37P 47 37P H3 H3 H 0 1 N N N 64.784 -59.042 54.910 -6.641 0.886 -0.064 H3 37P 48 37P H4 H4 H 0 1 N N N 62.974 -57.066 53.516 -5.734 0.206 2.727 H4 37P 49 37P H5 H5 H 0 1 N N N 61.795 -59.088 53.395 -8.019 -0.494 2.762 H5 37P 50 37P H6 H6 H 0 1 N N N 61.392 -57.118 55.294 -5.667 -2.166 2.320 H6 37P 51 37P H7 H7 H 0 1 N N N 61.628 -58.584 57.067 -7.731 -2.248 1.045 H7 37P 52 37P H8 H8 H 0 1 N N N 63.255 -55.739 55.667 -3.720 -1.191 1.307 H8 37P 53 37P H9 H9 H 0 1 N N N 66.459 -54.050 59.294 -2.149 -5.721 1.901 H9 37P 54 37P H10 H10 H 0 1 N N N 63.702 -54.262 62.669 -2.663 -7.236 -2.369 H10 37P 55 37P H11 H11 H 0 1 N N N 62.225 -54.296 61.973 -3.468 -6.018 -3.201 H11 37P 56 37P H12 H12 H 0 1 N N N 61.010 -57.292 57.830 -5.214 -1.638 -2.140 H12 37P 57 37P H13 H13 H 0 1 N N N 66.016 -53.047 52.667 -2.420 4.090 1.641 H13 37P 58 37P H14 H14 H 0 1 N N N 67.912 -52.708 55.795 0.077 4.088 0.626 H14 37P 59 37P H15 H15 H 0 1 N N N 68.132 -52.259 54.070 -0.363 2.432 1.109 H15 37P 60 37P H16 H16 H 0 1 N N N 66.224 -50.928 54.028 -0.013 1.659 -1.221 H16 37P 61 37P H17 H17 H 0 1 N N N 65.448 -51.813 55.385 0.428 3.315 -1.704 H17 37P 62 37P H18 H18 H 0 1 N N N 67.739 -50.731 56.552 2.324 3.277 -0.107 H18 37P 63 37P H19 H19 H 0 1 N N N 67.204 -49.445 55.417 1.884 1.621 0.376 H19 37P 64 37P H20 H20 H 0 1 N N N 64.803 -50.087 56.484 2.234 0.849 -1.954 H20 37P 65 37P H21 H21 H 0 1 N N N 65.854 -50.551 57.864 2.674 2.504 -2.437 H21 37P 66 37P H22 H22 H 0 1 N N N 64.234 -45.994 59.099 7.061 3.239 -0.852 H22 37P 67 37P H24 H24 H 0 1 N N N 67.800 -48.225 56.336 3.740 -0.503 -0.738 H24 37P 68 37P H26 H26 H 0 1 N N N 66.746 -41.886 58.946 10.472 0.336 0.799 H26 37P 69 37P H27 H27 H 0 1 N N N 68.032 -40.094 58.770 11.571 -1.792 2.587 H27 37P 70 37P H28 H28 H 0 1 N N N 70.463 -41.764 56.835 9.526 -3.757 1.624 H28 37P 71 37P H29 H29 H 0 1 N N N 70.260 -44.134 56.206 7.222 -3.401 0.927 H29 37P 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 37P O2S S DOUB N N 1 37P S O1S DOUB N N 2 37P S N45 SING N N 3 37P S "O5'" SING N N 4 37P N45 C44 SING N N 5 37P "O5'" "C5'" SING N N 6 37P "O3'" "C3'" SING N N 7 37P "C5'" "C4'" SING N N 8 37P "C3'" "C4'" SING N N 9 37P "C3'" "C2'" SING N N 10 37P C44 C43 SING N N 11 37P C44 O46 DOUB N N 12 37P "C4'" "O4'" SING N N 13 37P C43 C42 SING N N 14 37P C42 C16 SING N N 15 37P "C2'" "C1'" SING N N 16 37P "C2'" "O2'" SING N N 17 37P C16 C15 SING N N 18 37P "O4'" "C1'" SING N N 19 37P "C1'" N9A SING N N 20 37P C4 C3 DOUB Y N 21 37P C4 C11 SING Y N 22 37P N10 C11 SING N N 23 37P N10 C9 DOUB N N 24 37P C14 C9 SING N N 25 37P C14 C13 DOUB N N 26 37P C15 C13 SING N N 27 37P C3 C2 SING Y N 28 37P C11 C6 DOUB Y N 29 37P C9 C8 SING N N 30 37P C13 C12 SING N N 31 37P N9A C8A SING Y N 32 37P N9A C4A SING Y N 33 37P C2 O15 SING N N 34 37P C2 C1 DOUB Y N 35 37P C6 C1 SING Y N 36 37P C6 O7 SING N N 37 37P C8 O7 SING N N 38 37P C8 C17 DOUB N N 39 37P C12 C17 SING N N 40 37P C12 O16 DOUB N N 41 37P C8A N7A DOUB Y N 42 37P N3A C4A SING Y N 43 37P N3A C2A DOUB Y N 44 37P C4A C5A DOUB Y N 45 37P C2A N1A SING Y N 46 37P N7A C5A SING Y N 47 37P C5A C6A SING Y N 48 37P N1A C6A DOUB Y N 49 37P C6A N6A SING N N 50 37P "C5'" H1 SING N N 51 37P "C5'" H2 SING N N 52 37P "C4'" H3 SING N N 53 37P "C3'" H4 SING N N 54 37P "O3'" H5 SING N N 55 37P "C2'" H6 SING N N 56 37P "O2'" H7 SING N N 57 37P "C1'" H8 SING N N 58 37P C2A H9 SING N N 59 37P N6A H10 SING N N 60 37P N6A H11 SING N N 61 37P C8A H12 SING N N 62 37P N45 H13 SING N N 63 37P C43 H14 SING N N 64 37P C43 H15 SING N N 65 37P C42 H16 SING N N 66 37P C42 H17 SING N N 67 37P C16 H18 SING N N 68 37P C16 H19 SING N N 69 37P C15 H20 SING N N 70 37P C15 H21 SING N N 71 37P C17 H22 SING N N 72 37P C14 H24 SING N N 73 37P C1 H26 SING N N 74 37P O15 H27 SING N N 75 37P C3 H28 SING N N 76 37P C4 H29 SING N N 77 # 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 37P SMILES ACDLabs 12.01 "O=C1C=C5Oc6cc(O)ccc6N=C5C=C1CCCCC(=O)NS(=O)(=O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O" 37P InChI InChI 1.03 "InChI=1S/C27H27N7O10S/c28-25-22-26(30-11-29-25)34(12-31-22)27-24(39)23(38)20(44-27)10-42-45(40,41)33-21(37)4-2-1-3-13-7-16-19(9-17(13)36)43-18-8-14(35)5-6-15(18)32-16/h5-9,11-12,20,23-24,27,35,38-39H,1-4,10H2,(H,33,37)(H2,28,29,30)/t20-,23-,24-,27+/m1/s1" 37P InChIKey InChI 1.03 INHRVYHMUNZSSB-PKDYZCKRSA-N 37P SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCCC4=CC5=Nc6ccc(O)cc6OC5=CC4=O)[C@@H](O)[C@H]3O" 37P SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCCC4=CC5=Nc6ccc(O)cc6OC5=CC4=O)[CH](O)[CH]3O" 37P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1O)OC3=CC(=O)C(=CC3=N2)CCCCC(=O)NS(=O)(=O)OC[C@@H]4[C@H]([C@H]([C@H](O4)n5cnc6c5ncnc6N)O)O" 37P SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1O)OC3=CC(=O)C(=CC3=N2)CCCCC(=O)NS(=O)(=O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)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 37P "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-{[5-(7-hydroxy-3-oxo-3H-phenoxazin-2-yl)pentanoyl]sulfamoyl}adenosine" 37P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[5-(7-oxidanyl-3-oxidanylidene-phenoxazin-2-yl)pentanoyl]sulfamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 37P "Create component" 2014-07-01 RCSB 37P "Modify descriptor" 2014-09-05 RCSB 37P "Initial release" 2014-10-22 RCSB #