data_SFH # _chem_comp.id SFH _chem_comp.name "5'-O-[(pyridine-3-carbonyl)sulfamoyl]adenosine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N7 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-09 _chem_comp.pdbx_modified_date 2020-01-03 _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 451.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SFH _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 6OFC _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 SFH C1S C1 C 0 1 N N R 12.980 69.400 6.007 -2.094 1.278 -0.179 C1S SFH 1 SFH C2N C2 C 0 1 Y N N 8.825 66.975 12.759 4.264 -2.172 1.318 C2N SFH 2 SFH C2S C3 C 0 1 N N R 13.963 68.726 5.415 -2.251 2.072 1.136 C2S SFH 3 SFH C2X C4 C 0 1 Y N N 14.618 73.042 4.009 -6.247 -0.269 -0.891 C2X SFH 4 SFH C3N C5 C 0 1 Y N N 10.224 67.003 12.887 3.762 -2.069 0.021 C3N SFH 5 SFH C3S C6 C 0 1 N N S 14.370 67.574 6.490 -0.921 2.847 1.268 C3S SFH 6 SFH C4N C7 C 0 1 Y N N 10.787 66.397 14.028 3.463 -3.242 -0.684 C4N SFH 7 SFH C4S C8 C 0 1 N N R 13.192 67.122 6.984 -0.118 2.430 0.017 C4S SFH 8 SFH C4X C9 C 0 1 Y N N 13.896 71.740 5.825 -4.023 -0.355 -0.316 C4X SFH 9 SFH C5N C10 C 0 1 Y N N 9.973 65.844 14.992 3.679 -4.457 -0.057 C5N SFH 10 SFH C5S C11 C 0 1 N N N 13.450 66.542 8.328 1.367 2.291 0.359 C5S SFH 11 SFH C5X C12 C 0 1 Y N N 14.164 72.787 6.728 -4.154 -1.729 -0.058 C5X SFH 12 SFH C6N C13 C 0 1 Y N N 8.584 65.880 14.784 4.179 -4.473 1.233 C6N SFH 13 SFH C6X C14 C 0 1 Y N N 14.682 73.991 6.169 -5.414 -2.323 -0.248 C6X SFH 14 SFH C7N C15 C 0 1 N N N 11.135 67.554 11.731 3.550 -0.745 -0.601 C7N SFH 15 SFH C8X C16 C 0 1 Y N N 13.374 71.062 7.839 -2.093 -1.191 0.344 C8X SFH 16 SFH N1N N1 N 0 1 Y N N 8.058 66.438 13.684 4.453 -3.352 1.872 N1N SFH 17 SFH N1X N2 N 0 1 Y N N 14.891 74.082 4.842 -6.419 -1.558 -0.661 N1X SFH 18 SFH N3X N3 N 0 1 Y N N 14.136 71.902 4.468 -5.086 0.330 -0.726 N3X SFH 19 SFH N6X N4 N 0 1 N N N 14.975 75.089 7.016 -5.604 -3.673 -0.009 N6X SFH 20 SFH N7N N5 N 0 1 N N N 12.560 67.246 11.760 3.842 0.377 0.087 N7N SFH 21 SFH N7X N6 N 0 1 Y N N 13.827 72.325 7.979 -2.940 -2.178 0.341 N7X SFH 22 SFH N9X N7 N 0 1 Y N N 13.418 70.695 6.546 -2.713 -0.044 -0.054 N9X SFH 23 SFH "O1'" O1 O 0 1 N N N 14.986 66.739 10.761 3.968 2.825 0.370 "O1'" SFH 24 SFH "O2'" O2 O 0 1 N N N 14.099 69.251 10.585 4.199 1.799 -1.898 "O2'" SFH 25 SFH O2S O3 O 0 1 N N N 13.291 68.147 4.261 -3.352 2.979 1.045 O2S SFH 26 SFH O3S O4 O 0 1 N N N 15.006 66.526 5.769 -1.160 4.256 1.263 O3S SFH 27 SFH O4S O5 O 0 1 N N N 12.343 68.384 7.111 -0.668 1.150 -0.364 O4S SFH 28 SFH O5S O6 O 0 1 N N N 12.727 67.315 9.214 2.107 2.019 -0.832 O5S SFH 29 SFH O7N O7 O 0 1 N N N 10.592 68.057 10.761 3.113 -0.667 -1.732 O7N SFH 30 SFH S1 S1 S 0 1 N N N 13.628 67.680 10.554 3.604 1.861 -0.609 S1 SFH 31 SFH H1 H1 H 0 1 N N N 12.178 69.595 5.280 -2.537 1.826 -1.011 H1 SFH 32 SFH H2 H2 H 0 1 N N N 8.368 67.405 11.880 4.504 -1.276 1.872 H2 SFH 33 SFH H3 H3 H 0 1 N N N 14.844 69.325 5.142 -2.383 1.394 1.979 H3 SFH 34 SFH H4 H4 H 0 1 N N N 14.799 73.151 2.950 -7.090 0.315 -1.230 H4 SFH 35 SFH H5 H5 H 0 1 N N N 15.027 68.009 7.258 -0.396 2.552 2.176 H5 SFH 36 SFH H6 H6 H 0 1 N N N 11.860 66.366 14.147 3.072 -3.200 -1.690 H6 SFH 37 SFH H7 H7 H 0 1 N N N 12.699 66.391 6.327 -0.257 3.156 -0.783 H7 SFH 38 SFH H8 H8 H 0 1 N N N 10.390 65.396 15.882 3.459 -5.382 -0.569 H8 SFH 39 SFH H9 H9 H 0 1 N N N 13.111 65.496 8.366 1.725 3.218 0.806 H9 SFH 40 SFH H10 H10 H 0 1 N N N 14.523 66.588 8.566 1.502 1.472 1.066 H10 SFH 41 SFH H11 H11 H 0 1 N N N 7.927 65.450 15.525 4.349 -5.420 1.724 H11 SFH 42 SFH H12 H12 H 0 1 N N N 13.026 70.436 8.648 -1.052 -1.268 0.620 H12 SFH 43 SFH H13 H13 H 0 1 N N N 15.327 75.848 6.469 -4.863 -4.221 0.292 H13 SFH 44 SFH H14 H14 H 0 1 N N N 14.142 75.377 7.488 -6.478 -4.071 -0.144 H14 SFH 45 SFH H15 H15 H 0 1 N N N 12.918 66.746 12.548 4.191 0.315 0.990 H15 SFH 46 SFH H16 H16 H 0 1 N N N 13.912 67.634 3.757 -3.497 3.504 1.844 H16 SFH 47 SFH H17 H17 H 0 1 N N N 15.257 65.835 6.370 -1.712 4.565 1.995 H17 SFH 48 # # 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 SFH C2X N3X DOUB Y N 1 SFH C2X N1X SING Y N 2 SFH O2S C2S SING N N 3 SFH N3X C4X SING Y N 4 SFH N1X C6X DOUB Y N 5 SFH C2S C1S SING N N 6 SFH C2S C3S SING N N 7 SFH O3S C3S SING N N 8 SFH C4X N9X SING Y N 9 SFH C4X C5X DOUB Y N 10 SFH C1S N9X SING N N 11 SFH C1S O4S SING N N 12 SFH C6X C5X SING Y N 13 SFH C6X N6X SING N N 14 SFH C3S C4S SING N N 15 SFH N9X C8X SING Y N 16 SFH C5X N7X SING Y N 17 SFH C4S O4S SING N N 18 SFH C4S C5S SING N N 19 SFH C8X N7X DOUB Y N 20 SFH C5S O5S SING N N 21 SFH O5S S1 SING N N 22 SFH S1 "O2'" DOUB N N 23 SFH S1 "O1'" DOUB N N 24 SFH S1 N7N SING N N 25 SFH O7N C7N DOUB N N 26 SFH C7N N7N SING N N 27 SFH C7N C3N SING N N 28 SFH C2N C3N DOUB Y N 29 SFH C2N N1N SING Y N 30 SFH C3N C4N SING Y N 31 SFH N1N C6N DOUB Y N 32 SFH C4N C5N DOUB Y N 33 SFH C6N C5N SING Y N 34 SFH C1S H1 SING N N 35 SFH C2N H2 SING N N 36 SFH C2S H3 SING N N 37 SFH C2X H4 SING N N 38 SFH C3S H5 SING N N 39 SFH C4N H6 SING N N 40 SFH C4S H7 SING N N 41 SFH C5N H8 SING N N 42 SFH C5S H9 SING N N 43 SFH C5S H10 SING N N 44 SFH C6N H11 SING N N 45 SFH C8X H12 SING N N 46 SFH N6X H13 SING N N 47 SFH N6X H14 SING N N 48 SFH N7N H15 SING N N 49 SFH O2S H16 SING N N 50 SFH O3S H17 SING N N 51 # # 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 SFH SMILES ACDLabs 12.01 "C3(n1c2c(nc1)c(N)ncn2)OC(C(C3O)O)COS(NC(c4cnccc4)=O)(=O)=O" SFH InChI InChI 1.03 "InChI=1S/C16H17N7O7S/c17-13-10-14(20-6-19-13)23(7-21-10)16-12(25)11(24)9(30-16)5-29-31(27,28)22-15(26)8-2-1-3-18-4-8/h1-4,6-7,9,11-12,16,24-25H,5H2,(H,22,26)(H2,17,19,20)/t9-,11-,12-,16-/m1/s1" SFH InChIKey InChI 1.03 LBBNJCOHYSTAJW-UBEDBUPSSA-N SFH SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccnc4)[C@@H](O)[C@H]3O" SFH SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccnc4)[CH](O)[CH]3O" SFH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O" SFH SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)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 SFH "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-[(pyridine-3-carbonyl)sulfamoyl]adenosine" SFH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-pyridin-3-ylcarbonylsulfamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SFH "Create component" 2019-10-09 RCSB SFH "Initial release" 2020-01-08 RCSB ##