data_5B6 # _chem_comp.id 5B6 _chem_comp.name ;[5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N4 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-01 _chem_comp.pdbx_modified_date 2016-08-05 _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 430.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5B6 _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 5DDW _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 5B6 O3 O1 O 0 1 N N N -2.920 -8.444 -3.876 5.509 2.266 1.886 O3 5B6 1 5B6 P1 P1 P 0 1 N N N -1.399 -8.597 -3.780 4.527 2.098 0.620 P1 5B6 2 5B6 O4 O2 O 0 1 N N N -0.801 -8.813 -5.167 3.406 3.057 0.736 O4 5B6 3 5B6 O2 O3 O 0 1 N N N -0.999 -9.692 -2.835 5.345 2.389 -0.735 O2 5B6 4 5B6 O5 O4 O 0 1 N N N -0.809 -7.241 -3.167 3.948 0.597 0.586 O5 5B6 5 5B6 C9 C1 C 0 1 N N N -1.267 -6.823 -1.914 2.967 0.163 -0.358 C9 5B6 6 5B6 C8 C2 C 0 1 Y N N -1.275 -5.333 -1.857 2.645 -1.290 -0.116 C8 5B6 7 5B6 C6 C3 C 0 1 Y N N -2.250 -4.581 -2.500 1.720 -1.945 -0.913 C6 5B6 8 5B6 C5 C4 C 0 1 Y N N -2.232 -3.207 -2.338 1.455 -3.286 -0.653 C5 5B6 9 5B6 O1 O5 O 0 1 N N N -3.209 -2.422 -2.882 0.555 -3.969 -1.408 O1 5B6 10 5B6 C3 C5 C 0 1 Y N N -1.248 -2.630 -1.563 2.123 -3.915 0.387 C3 5B6 11 5B6 C4 C6 C 0 1 N N N -1.189 -1.148 -1.421 1.847 -5.367 0.681 C4 5B6 12 5B6 N2 N1 N 0 1 Y N N -0.326 -3.375 -0.953 2.997 -3.255 1.122 N2 5B6 13 5B6 C10 C7 C 0 1 Y N N -0.314 -4.698 -1.087 3.275 -1.986 0.898 C10 5B6 14 5B6 C7 C8 C 0 1 N N N -3.318 -5.254 -3.330 1.016 -1.222 -2.033 C7 5B6 15 5B6 N1 N2 N 0 1 N N N -4.608 -4.530 -3.289 -0.219 -0.621 -1.526 N1 5B6 16 5B6 C1 C9 C 0 1 N N N -5.658 -5.176 -3.615 -0.350 0.665 -1.504 C1 5B6 17 5B6 C2 C10 C 0 1 Y N N -7.023 -4.580 -3.477 -1.597 1.272 -0.992 C2 5B6 18 5B6 N3 N3 N 0 1 Y N N -8.079 -5.434 -3.239 -2.576 0.490 -0.552 N3 5B6 19 5B6 C11 C11 C 0 1 Y N N -9.341 -4.974 -2.987 -3.710 0.991 -0.086 C11 5B6 20 5B6 C12 C12 C 0 1 Y N N -9.570 -3.575 -2.948 -3.914 2.369 -0.041 C12 5B6 21 5B6 C13 C13 C 0 1 Y N N -8.492 -2.684 -3.159 -2.912 3.220 -0.493 C13 5B6 22 5B6 O6 O6 O 0 1 N N N -8.703 -1.329 -3.133 -3.078 4.567 -0.464 O6 5B6 23 5B6 C14 C14 C 0 1 Y N N -7.210 -3.193 -3.406 -1.731 2.658 -0.972 C14 5B6 24 5B6 C15 C15 C 0 1 Y N N -10.460 -5.983 -2.730 -4.774 0.075 0.395 C15 5B6 25 5B6 N4 N4 N 0 1 Y N N -10.218 -7.319 -2.893 -5.912 0.575 0.858 N4 5B6 26 5B6 C19 C16 C 0 1 Y N N -11.188 -8.247 -2.640 -6.881 -0.203 1.293 C19 5B6 27 5B6 C18 C17 C 0 1 Y N N -12.428 -7.870 -2.169 -6.746 -1.579 1.283 C18 5B6 28 5B6 C17 C18 C 0 1 Y N N -12.707 -6.527 -1.988 -5.571 -2.144 0.808 C17 5B6 29 5B6 C16 C19 C 0 1 Y N N -11.729 -5.571 -2.265 -4.571 -1.302 0.351 C16 5B6 30 5B6 H1 H1 H 0 1 N N N -3.189 -8.514 -4.784 5.896 3.148 1.969 H1 5B6 31 5B6 H2 H2 H 0 1 N N N -0.444 -10.315 -3.289 6.096 1.797 -0.877 H2 5B6 32 5B6 H3 H3 H 0 1 N N N -2.287 -7.201 -1.752 2.062 0.759 -0.242 H3 5B6 33 5B6 H4 H4 H 0 1 N N N -0.602 -7.216 -1.131 3.355 0.286 -1.369 H4 5B6 34 5B6 H5 H5 H 0 1 N N N -3.038 -1.511 -2.672 0.940 -4.402 -2.182 H5 5B6 35 5B6 H6 H6 H 0 1 N N N -0.332 -0.874 -0.789 2.531 -5.990 0.105 H6 5B6 36 5B6 H7 H7 H 0 1 N N N -1.074 -0.689 -2.414 1.992 -5.556 1.744 H7 5B6 37 5B6 H8 H8 H 0 1 N N N -2.118 -0.787 -0.956 0.820 -5.604 0.405 H8 5B6 38 5B6 H9 H9 H 0 1 N N N 0.449 -5.281 -0.593 4.001 -1.482 1.519 H9 5B6 39 5B6 H10 H10 H 0 1 N N N -3.473 -6.273 -2.946 1.667 -0.440 -2.426 H10 5B6 40 5B6 H11 H11 H 0 1 N N N -2.974 -5.304 -4.374 0.777 -1.929 -2.828 H11 5B6 41 5B6 H12 H12 H 0 1 N N N -5.559 -6.180 -4.001 0.451 1.295 -1.860 H12 5B6 42 5B6 H13 H13 H 0 1 N N N -10.562 -3.192 -2.758 -4.841 2.771 0.341 H13 5B6 43 5B6 H14 H14 H 0 1 N N N -9.620 -1.154 -2.954 -2.781 4.982 0.357 H14 5B6 44 5B6 H15 H15 H 0 1 N N N -6.374 -2.523 -3.540 -0.930 3.290 -1.327 H15 5B6 45 5B6 H16 H16 H 0 1 N N N -10.980 -9.293 -2.812 -7.794 0.240 1.663 H16 5B6 46 5B6 H17 H17 H 0 1 N N N -13.175 -8.617 -1.943 -7.546 -2.209 1.643 H17 5B6 47 5B6 H18 H18 H 0 1 N N N -13.680 -6.219 -1.633 -5.441 -3.216 0.790 H18 5B6 48 5B6 H19 H19 H 0 1 N N N -11.941 -4.521 -2.125 -3.646 -1.707 -0.030 H19 5B6 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 5B6 O4 P1 DOUB N N 1 5B6 O3 P1 SING N N 2 5B6 P1 O5 SING N N 3 5B6 P1 O2 SING N N 4 5B6 C1 C2 SING N N 5 5B6 C1 N1 DOUB N N 6 5B6 C2 C14 DOUB Y N 7 5B6 C2 N3 SING Y N 8 5B6 C14 C13 SING Y N 9 5B6 C7 N1 SING N N 10 5B6 C7 C6 SING N N 11 5B6 N3 C11 DOUB Y N 12 5B6 O5 C9 SING N N 13 5B6 C13 O6 SING N N 14 5B6 C13 C12 DOUB Y N 15 5B6 C11 C12 SING Y N 16 5B6 C11 C15 SING N N 17 5B6 N4 C15 DOUB Y N 18 5B6 N4 C19 SING Y N 19 5B6 O1 C5 SING N N 20 5B6 C15 C16 SING Y N 21 5B6 C19 C18 DOUB Y N 22 5B6 C6 C5 DOUB Y N 23 5B6 C6 C8 SING Y N 24 5B6 C5 C3 SING Y N 25 5B6 C16 C17 DOUB Y N 26 5B6 C18 C17 SING Y N 27 5B6 C9 C8 SING N N 28 5B6 C8 C10 DOUB Y N 29 5B6 C3 C4 SING N N 30 5B6 C3 N2 DOUB Y N 31 5B6 C10 N2 SING Y N 32 5B6 O3 H1 SING N N 33 5B6 O2 H2 SING N N 34 5B6 C9 H3 SING N N 35 5B6 C9 H4 SING N N 36 5B6 O1 H5 SING N N 37 5B6 C4 H6 SING N N 38 5B6 C4 H7 SING N N 39 5B6 C4 H8 SING N N 40 5B6 C10 H9 SING N N 41 5B6 C7 H10 SING N N 42 5B6 C7 H11 SING N N 43 5B6 C1 H12 SING N N 44 5B6 C12 H13 SING N N 45 5B6 O6 H14 SING N N 46 5B6 C14 H15 SING N N 47 5B6 C19 H16 SING N N 48 5B6 C18 H17 SING N N 49 5B6 C17 H18 SING N N 50 5B6 C16 H19 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 5B6 SMILES ACDLabs 12.01 "OP(OCc1cnc(c(c1C\N=C\c2cc(cc(n2)c3ccccn3)O)O)C)(O)=O" 5B6 InChI InChI 1.03 "InChI=1S/C19H19N4O6P/c1-12-19(25)16(13(8-22-12)11-29-30(26,27)28)10-20-9-14-6-15(24)7-18(23-14)17-4-2-3-5-21-17/h2-9,25H,10-11H2,1H3,(H,23,24)(H2,26,27,28)/b20-9+" 5B6 InChIKey InChI 1.03 MXRNEZXMCIDZEM-AWQFTUOYSA-N 5B6 SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(CN=Cc2cc(O)cc(n2)c3ccccn3)c1O" 5B6 SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(CN=Cc2cc(O)cc(n2)c3ccccn3)c1O" 5B6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/c2cc(cc(n2)c3ccccn3)O)O" 5B6 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c(c(cn1)COP(=O)(O)O)CN=Cc2cc(cc(n2)c3ccccn3)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 5B6 "SYSTEMATIC NAME" ACDLabs 12.01 ;[5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate ; 5B6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[6-methyl-5-oxidanyl-4-[[(E)-(4-oxidanyl-6-pyridin-2-yl-pyridin-2-yl)methylideneamino]methyl]pyridin-3-yl]methyl dihydrogen 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 5B6 "Create component" 2015-09-01 RCSB 5B6 "Initial release" 2016-08-10 RCSB #