data_A5J # _chem_comp.id A5J _chem_comp.name "(1R)-1-[6-amino-5-(dihydroxyamino)-2-hydroxypyridin-3-yl]-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-erythro-pentitol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H18 N3 O15 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-10 _chem_comp.pdbx_modified_date 2018-07-13 _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 513.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A5J _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 5W6K _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 A5J N N1 N 0 1 N N N 20.034 -16.417 -6.531 4.096 3.079 1.162 N A5J 1 A5J C1 C1 C 0 1 Y N N 18.912 -19.817 -7.384 4.495 -0.088 -0.665 C1 A5J 2 A5J C2 C2 C 0 1 Y N N 18.502 -20.340 -6.094 5.723 0.155 -1.261 C2 A5J 3 A5J O2 O1 O 0 1 N N N 18.061 -21.420 -5.856 6.277 -0.791 -2.062 O2 A5J 4 A5J N3 N2 N 0 1 Y N N 18.660 -19.445 -5.024 6.361 1.297 -1.061 N3 A5J 5 A5J C4 C3 C 0 1 Y N N 19.139 -18.184 -5.087 5.858 2.247 -0.288 C4 A5J 6 A5J N4 N3 N 0 1 N N N 19.198 -17.513 -3.933 6.564 3.434 -0.105 N4 A5J 7 A5J C5 C4 C 0 1 Y N N 19.517 -17.719 -6.336 4.627 2.070 0.344 C5 A5J 8 A5J C6 C5 C 0 1 Y N N 19.385 -18.573 -7.473 3.933 0.882 0.152 C6 A5J 9 A5J "C1'" C6 C 0 1 N N R 18.700 -20.828 -8.458 3.775 -1.390 -0.906 "C1'" A5J 10 A5J "C2'" C7 C 0 1 N N N 17.261 -20.763 -8.958 4.239 -2.466 0.108 "C2'" A5J 11 A5J "C3'" C8 C 0 1 N N S 17.429 -19.841 -10.155 3.024 -3.426 0.140 "C3'" A5J 12 A5J "O3'" O2 O 0 1 N N N 16.355 -19.844 -11.082 3.250 -4.547 -0.716 "O3'" A5J 13 A5J "C4'" C9 C 0 1 N N R 18.737 -20.312 -10.703 1.854 -2.571 -0.382 "C4'" A5J 14 A5J "O4'" O3 O 0 1 N N N 19.504 -20.575 -9.568 2.365 -1.249 -0.632 "O4'" A5J 15 A5J "C5'" C10 C 0 1 N N N 19.382 -19.267 -11.584 0.744 -2.511 0.670 "C5'" A5J 16 A5J "O5'" O4 O 0 1 N N N 19.557 -18.081 -10.866 -0.384 -1.816 0.133 "O5'" A5J 17 A5J ON1 O5 O 0 1 N N N 20.067 -15.648 -5.594 3.265 4.000 0.387 ON1 A5J 18 A5J ON2 O6 O 0 1 N N N 20.419 -16.136 -7.626 3.343 2.507 2.279 ON2 A5J 19 A5J O1A O7 O 0 1 N N N 19.696 -16.717 -13.052 -1.413 -0.884 2.241 O1A A5J 20 A5J O1B O8 O 0 1 N N N 15.527 -17.427 -11.758 -3.487 1.696 1.045 O1B A5J 21 A5J O1G O9 O 0 1 N N N 15.585 -13.918 -14.714 -7.292 0.529 -0.083 O1G A5J 22 A5J O2A O10 O 0 1 N N N 20.182 -15.601 -11.032 -2.445 -2.977 1.279 O2A A5J 23 A5J O2B O11 O 0 1 N N N 17.048 -17.533 -13.496 -4.827 -0.395 1.498 O2B A5J 24 A5J O2G O12 O 0 1 N N N 17.903 -14.669 -14.526 -6.383 2.684 -1.031 O2G A5J 25 A5J O3A O13 O 0 1 N N N 17.814 -16.390 -11.364 -2.736 -0.642 0.105 O3A A5J 26 A5J O3B O14 O 0 1 N N N 16.098 -15.217 -12.708 -4.887 0.529 -0.850 O3B A5J 27 A5J O3G O15 O 0 1 N N N 17.183 -12.887 -13.233 -6.874 0.611 -2.570 O3G A5J 28 A5J PA P1 P 0 1 N N N 19.333 -16.698 -11.598 -1.737 -1.565 0.967 PA A5J 29 A5J PB P2 P 0 1 N N N 16.665 -16.639 -12.370 -4.002 0.282 0.472 PB A5J 30 A5J PG P3 P 0 1 N N N 16.690 -14.206 -13.774 -6.379 1.076 -1.111 PG A5J 31 A5J H21 H1 H 0 1 N N N 17.882 -21.492 -4.926 6.029 -0.714 -2.993 H21 A5J 32 A5J H41 H2 H 0 1 N N N 18.860 -18.093 -3.192 7.420 3.561 -0.543 H41 A5J 33 A5J H42 H3 H 0 1 N N N 20.145 -17.253 -3.747 6.199 4.132 0.460 H42 A5J 34 A5J H61 H4 H 0 1 N N N 19.679 -18.197 -8.442 2.977 0.717 0.628 H61 A5J 35 A5J "H1'1" H5 H 0 0 N N N 18.893 -21.834 -8.057 3.935 -1.732 -1.929 "H1'1" A5J 36 A5J "H2'1" H6 H 0 0 N N N 16.587 -20.331 -8.203 5.131 -2.980 -0.250 "H2'1" A5J 37 A5J "H2'2" H7 H 0 0 N N N 16.889 -21.754 -9.257 4.414 -2.026 1.090 "H2'2" A5J 38 A5J "H3'1" H8 H 0 0 N N N 17.569 -18.819 -9.773 2.829 -3.759 1.160 "H3'1" A5J 39 A5J "H3'2" H9 H 0 0 N N N 15.566 -19.532 -10.654 4.012 -5.087 -0.465 "H3'2" A5J 40 A5J "H4'1" H10 H 0 0 N N N 18.578 -21.229 -11.289 1.467 -2.998 -1.308 "H4'1" A5J 41 A5J "H5'1" H11 H 0 0 N N N 18.737 -19.075 -12.454 0.449 -3.523 0.945 "H5'1" A5J 42 A5J "H5'2" H12 H 0 0 N N N 20.361 -19.633 -11.927 1.108 -1.986 1.553 "H5'2" A5J 43 A5J HN11 H13 H 0 0 N N N 19.714 -16.074 -4.822 2.877 4.715 0.910 HN11 A5J 44 A5J HN21 H14 H 0 0 N N N 20.740 -15.242 -7.630 2.958 3.166 2.872 HN21 A5J 45 A5J H1 H15 H 0 1 N N N 15.395 -18.228 -12.251 -2.939 2.195 0.424 H1 A5J 46 A5J H2 H16 H 0 1 N N N 20.710 -15.219 -11.724 -2.686 -3.479 0.488 H2 A5J 47 A5J H3 H17 H 0 1 N N N 17.713 -14.683 -15.457 -5.805 3.112 -1.678 H3 A5J 48 A5J H4 H18 H 0 1 N N N 16.678 -12.179 -13.615 -7.767 0.905 -2.796 H4 A5J 49 # 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 A5J O1G PG DOUB N N 1 A5J O2G PG SING N N 2 A5J PG O3G SING N N 3 A5J PG O3B SING N N 4 A5J O2B PB DOUB N N 5 A5J O1A PA DOUB N N 6 A5J O3B PB SING N N 7 A5J PB O1B SING N N 8 A5J PB O3A SING N N 9 A5J PA O3A SING N N 10 A5J PA O2A SING N N 11 A5J PA "O5'" SING N N 12 A5J "C5'" "O5'" SING N N 13 A5J "C5'" "C4'" SING N N 14 A5J "O3'" "C3'" SING N N 15 A5J "C4'" "C3'" SING N N 16 A5J "C4'" "O4'" SING N N 17 A5J "C3'" "C2'" SING N N 18 A5J "O4'" "C1'" SING N N 19 A5J "C2'" "C1'" SING N N 20 A5J "C1'" C1 SING N N 21 A5J ON2 N SING N N 22 A5J C6 C1 DOUB Y N 23 A5J C6 C5 SING Y N 24 A5J C1 C2 SING Y N 25 A5J N C5 SING N N 26 A5J N ON1 SING N N 27 A5J C5 C4 DOUB Y N 28 A5J C2 O2 SING N N 29 A5J C2 N3 DOUB Y N 30 A5J C4 N3 SING Y N 31 A5J C4 N4 SING N N 32 A5J O2 H21 SING N N 33 A5J N4 H41 SING N N 34 A5J N4 H42 SING N N 35 A5J C6 H61 SING N N 36 A5J "C1'" "H1'1" SING N N 37 A5J "C2'" "H2'1" SING N N 38 A5J "C2'" "H2'2" SING N N 39 A5J "C3'" "H3'1" SING N N 40 A5J "O3'" "H3'2" SING N N 41 A5J "C4'" "H4'1" SING N N 42 A5J "C5'" "H5'1" SING N N 43 A5J "C5'" "H5'2" SING N N 44 A5J ON1 HN11 SING N N 45 A5J ON2 HN21 SING N N 46 A5J O1B H1 SING N N 47 A5J O2A H2 SING N N 48 A5J O2G H3 SING N N 49 A5J O3G H4 SING N N 50 # 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 A5J SMILES ACDLabs 12.01 "N(c1c(nc(c(c1)C2CC(O)C(O2)COP(=O)(O)OP(O)(=O)OP(=O)(O)O)O)N)(O)O" A5J InChI InChI 1.03 "InChI=1S/C10H18N3O15P3/c11-9-5(13(16)17)1-4(10(15)12-9)7-2-6(14)8(26-7)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,6-8,14,16-17H,2-3H2,(H,21,22)(H,23,24)(H3,11,12,15)(H2,18,19,20)/t6-,7+,8+/m0/s1" A5J InChIKey InChI 1.03 KAFFDRNDCIZAAZ-XLPZGREQSA-N A5J SMILES_CANONICAL CACTVS 3.385 "Nc1nc(O)c(cc1N(O)O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2" A5J SMILES CACTVS 3.385 "Nc1nc(O)c(cc1N(O)O)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2" A5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(c(nc(c1N(O)O)N)O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" A5J SMILES "OpenEye OEToolkits" 2.0.6 "c1c(c(nc(c1N(O)O)N)O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)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 A5J "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-1-[6-amino-5-(dihydroxyamino)-2-hydroxypyridin-3-yl]-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-erythro-pentitol" A5J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{R},3~{S},5~{R})-5-[6-azanyl-5-[bis(oxidanyl)amino]-2-oxidanyl-pyridin-3-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A5J "Create component" 2017-07-10 RCSB A5J "Initial release" 2018-07-18 RCSB #