data_HDF # _chem_comp.id HDF _chem_comp.name "8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZAISOALLOXAZINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 363.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HDF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QNF _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 HDF N1 N1 N 0 1 Y N N 42.229 7.131 65.323 2.050 0.633 -0.810 N1 HDF 1 HDF C2 C2 C 0 1 Y N N 41.672 6.087 66.016 3.197 0.420 -1.446 C2 HDF 2 HDF O2 O2 O 0 1 N N N 41.134 5.130 65.475 4.232 0.709 -0.872 O2 HDF 3 HDF N3 N3 N 0 1 Y N N 41.698 6.218 67.371 3.285 -0.093 -2.682 N3 HDF 4 HDF C4 C4 C 0 1 Y N N 42.240 7.281 68.066 2.176 -0.436 -3.378 C4 HDF 5 HDF O4 O4 O 0 1 N N N 42.199 7.259 69.289 2.250 -0.902 -4.499 O4 HDF 6 HDF C4A C4A C 0 1 Y N N 42.826 8.283 67.228 0.878 -0.221 -2.721 C4A HDF 7 HDF C5 C5 C 0 1 Y N N 43.448 9.297 67.879 -0.320 -0.533 -3.334 C5 HDF 8 HDF C5A C5A C 0 1 Y N N 44.102 10.243 67.173 -1.524 -0.296 -2.635 C5A HDF 9 HDF C6 C6 C 0 1 Y N N 44.714 11.229 67.832 -2.758 -0.605 -3.235 C6 HDF 10 HDF C7 C7 C 0 1 Y N N 45.406 12.161 67.151 -3.918 -0.377 -2.560 C7 HDF 11 HDF C8 C8 C 0 1 Y N N 45.468 12.069 65.791 -3.894 0.163 -1.272 C8 HDF 12 HDF O8 O8 O 0 1 N N N 46.291 12.914 65.102 -5.059 0.384 -0.614 O8 HDF 13 HDF C9 C9 C 0 1 Y N N 44.843 11.078 65.126 -2.691 0.475 -0.663 C9 HDF 14 HDF C9A C9A C 0 1 Y N N 44.144 10.160 65.808 -1.495 0.250 -1.334 C9A HDF 15 HDF N10 N10 N 0 1 Y N N 43.504 9.182 65.096 -0.297 0.561 -0.724 N10 HDF 16 HDF C10 C10 C 0 1 Y N N 42.864 8.245 65.839 0.882 0.351 -1.372 C10 HDF 17 HDF "C1'" C1* C 0 1 N N N 43.085 9.374 63.837 -0.295 1.127 0.627 "C1'" HDF 18 HDF "C2'" C2* C 0 1 N N R 43.839 8.753 62.655 -0.232 -0.004 1.654 "C2'" HDF 19 HDF "O2'" O2* O 0 1 N N N 44.993 9.510 62.339 0.961 -0.763 1.453 "O2'" HDF 20 HDF "C3'" C3* C 0 1 N N S 43.946 7.219 62.413 -0.230 0.587 3.065 "C3'" HDF 21 HDF "O3'" O3* O 0 1 N N N 43.594 6.390 63.497 0.907 1.437 3.223 "O3'" HDF 22 HDF "C4'" C4* C 0 1 N N S 45.097 6.506 61.724 -0.167 -0.545 4.092 "C4'" HDF 23 HDF "O4'" O4* O 0 1 N N N 44.785 6.182 60.380 1.026 -1.304 3.892 "O4'" HDF 24 HDF "C5'" C5* C 0 1 N N N 46.522 6.928 61.880 -0.164 0.046 5.503 "C5'" HDF 25 HDF "O5'" O5* O 0 1 N N N 47.386 5.977 61.252 -0.106 -1.011 6.463 "O5'" HDF 26 HDF HN3 HN3 H 0 1 N N N 41.278 5.459 67.908 4.159 -0.221 -3.084 HN3 HDF 27 HDF H5 H5 H 0 1 N N N 43.422 9.352 68.980 -0.335 -0.952 -4.329 H5 HDF 28 HDF H6 H6 H 0 1 N N N 44.648 11.273 68.932 -2.786 -1.023 -4.230 H6 HDF 29 HDF H7 H7 H 0 1 N N N 45.909 12.979 67.693 -4.864 -0.615 -3.023 H7 HDF 30 HDF HO8 HO8 H 0 1 N N N 46.334 12.849 64.155 -5.339 1.283 -0.835 HO8 HDF 31 HDF H9 H9 H 0 1 N N N 44.903 11.018 64.026 -2.682 0.892 0.332 H9 HDF 32 HDF "H1'1" 1H1* H 0 0 N N N 42.018 9.056 63.773 -1.206 1.706 0.779 "H1'1" HDF 33 HDF "H1'2" 2H1* H 0 0 N N N 43.006 10.472 63.660 0.572 1.776 0.747 "H1'2" HDF 34 HDF "H2'" H2* H 0 1 N N N 43.053 8.844 61.869 -1.100 -0.653 1.533 "H2'" HDF 35 HDF "HO2'" *HO2 H 0 0 N N N 45.460 9.125 61.606 1.702 -0.153 1.569 "HO2'" HDF 36 HDF "H3'" H3* H 0 1 N N N 43.190 7.343 61.602 -1.140 1.166 3.218 "H3'" HDF 37 HDF "HO3'" *HO3 H 0 0 N N N 43.659 5.453 63.349 1.689 0.887 3.080 "HO3'" HDF 38 HDF "H4'" H4* H 0 1 N N N 45.138 5.613 62.390 -1.035 -1.193 3.972 "H4'" HDF 39 HDF "HO4'" *HO4 H 0 0 N N N 45.504 5.736 59.949 1.768 -0.694 4.007 "HO4'" HDF 40 HDF "H5'1" 1H5* H 0 0 N N N 46.695 7.962 61.502 -1.075 0.625 5.656 "H5'1" HDF 41 HDF "H5'2" 2H5* H 0 0 N N N 46.793 7.097 62.948 0.702 0.694 5.624 "H5'2" HDF 42 HDF "HO5'" *HO5 H 0 0 N N N 48.291 6.245 61.351 -0.106 -0.596 7.336 "HO5'" HDF 43 # 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 HDF N1 C2 SING Y N 1 HDF N1 C10 DOUB Y N 2 HDF C2 O2 DOUB N N 3 HDF C2 N3 SING Y N 4 HDF N3 C4 SING Y N 5 HDF N3 HN3 SING N N 6 HDF C4 O4 DOUB N N 7 HDF C4 C4A SING Y N 8 HDF C4A C5 DOUB Y N 9 HDF C4A C10 SING Y N 10 HDF C5 C5A SING Y N 11 HDF C5 H5 SING N N 12 HDF C5A C6 DOUB Y N 13 HDF C5A C9A SING Y N 14 HDF C6 C7 SING Y N 15 HDF C6 H6 SING N N 16 HDF C7 C8 DOUB Y N 17 HDF C7 H7 SING N N 18 HDF C8 O8 SING N N 19 HDF C8 C9 SING Y N 20 HDF O8 HO8 SING N N 21 HDF C9 C9A DOUB Y N 22 HDF C9 H9 SING N N 23 HDF C9A N10 SING Y N 24 HDF N10 C10 SING Y N 25 HDF N10 "C1'" SING N N 26 HDF "C1'" "C2'" SING N N 27 HDF "C1'" "H1'1" SING N N 28 HDF "C1'" "H1'2" SING N N 29 HDF "C2'" "O2'" SING N N 30 HDF "C2'" "C3'" SING N N 31 HDF "C2'" "H2'" SING N N 32 HDF "O2'" "HO2'" SING N N 33 HDF "C3'" "O3'" SING N N 34 HDF "C3'" "C4'" SING N N 35 HDF "C3'" "H3'" SING N N 36 HDF "O3'" "HO3'" SING N N 37 HDF "C4'" "O4'" SING N N 38 HDF "C4'" "C5'" SING N N 39 HDF "C4'" "H4'" SING N N 40 HDF "O4'" "HO4'" SING N N 41 HDF "C5'" "O5'" SING N N 42 HDF "C5'" "H5'1" SING N N 43 HDF "C5'" "H5'2" SING N N 44 HDF "O5'" "HO5'" SING N N 45 # 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 HDF SMILES ACDLabs 10.04 "O=C1C=3C(=NC(=O)N1)N(c2c(ccc(O)c2)C=3)CC(O)C(O)C(O)CO" HDF SMILES_CANONICAL CACTVS 3.341 "OC[C@H](O)[C@@H](O)[C@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13" HDF SMILES CACTVS 3.341 "OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13" HDF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)C[C@H]([C@@H]([C@H](CO)O)O)O" HDF SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)CC(C(C(CO)O)O)O" HDF InChI InChI 1.03 "InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13+/m1/s1" HDF InChIKey InChI 1.03 AUEILLWDYUBWCM-AGIUHOORSA-N # 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 HDF "SYSTEMATIC NAME" ACDLabs 10.04 "5-deoxy-5-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-xylitol" HDF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "8-hydroxy-10-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]pyrimido[6,5-b]quinoline-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HDF "Create component" 1999-07-08 RCSB HDF "Modify aromatic_flag" 2011-06-04 RCSB HDF "Modify descriptor" 2011-06-04 RCSB #