data_7B9 # _chem_comp.id 7B9 _chem_comp.name "[5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-28 _chem_comp.pdbx_modified_date 2017-05-26 _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 399.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7B9 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5TE2 _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 7B9 O3P O1 O 0 1 N N N -4.404 -5.586 -22.722 -5.690 -3.079 -0.109 O3P 7B9 1 7B9 P P1 P 0 1 N N N -3.282 -6.021 -23.614 -4.126 -2.777 0.124 P 7B9 2 7B9 O1P O2 O 0 1 N N N -2.906 -4.956 -24.624 -3.713 -3.306 1.444 O1P 7B9 3 7B9 O2P O3 O 0 1 N N N -2.083 -6.601 -22.888 -3.264 -3.491 -1.033 O2P 7B9 4 7B9 O4P O4 O 0 1 N N N -3.761 -7.291 -24.486 -3.873 -1.188 0.079 O4P 7B9 5 7B9 C5A C1 C 0 1 N N N -4.790 -7.180 -25.455 -2.603 -0.594 0.356 C5A 7B9 6 7B9 C5 C2 C 0 1 Y N N -5.427 -8.528 -25.707 -2.711 0.904 0.228 C5 7B9 7 7B9 C6 C3 C 0 1 Y N N -5.392 -9.140 -26.949 -3.916 1.492 -0.107 C6 7B9 8 7B9 N1 N1 N 0 1 Y N N -5.979 -10.331 -27.195 -4.021 2.802 -0.222 N1 7B9 9 7B9 C4 C4 C 0 1 Y N N -6.151 -9.182 -24.609 -1.604 1.707 0.449 C4 7B9 10 7B9 C4A C5 C 0 1 N N N -6.183 -8.485 -23.273 -0.274 1.104 0.821 C4A 7B9 11 7B9 C3 C6 C 0 1 Y N N -6.791 -10.486 -24.901 -1.751 3.085 0.320 C3 7B9 12 7B9 O3 O5 O 0 1 N N N -7.470 -11.179 -23.966 -0.693 3.913 0.527 O3 7B9 13 7B9 C2 C7 C 0 1 Y N N -6.656 -11.033 -26.269 -2.991 3.601 -0.024 C2 7B9 14 7B9 C2A C8 C 0 1 N N N -7.294 -12.360 -26.603 -3.165 5.091 -0.169 C2A 7B9 15 7B9 N2 N2 N 0 1 N N N -7.427 -8.665 -22.572 0.490 0.819 -0.396 N2 7B9 16 7B9 C7 C9 C 0 1 N N N -7.714 -7.788 -21.585 1.769 0.250 -0.304 C7 7B9 17 7B9 C8 C10 C 0 1 N N N -7.455 -6.427 -21.705 2.305 -0.045 0.906 C8 7B9 18 7B9 N9 N3 N 0 1 N N N -7.763 -5.605 -20.689 3.543 -0.596 0.998 N9 7B9 19 7B9 C10 C11 C 0 1 N N N -8.322 -6.043 -19.551 4.280 -0.868 -0.105 C10 7B9 20 7B9 C11 C12 C 0 1 N N N -8.624 -7.391 -19.334 3.803 -0.599 -1.341 C11 7B9 21 7B9 C12 C13 C 0 1 N N N -8.328 -8.298 -20.341 2.517 -0.030 -1.477 C12 7B9 22 7B9 O13 O6 O 0 1 N N N -8.551 -9.525 -20.238 2.060 0.219 -2.584 O13 7B9 23 7B9 C14 C14 C 0 1 N N N -8.632 -5.019 -18.496 5.649 -1.479 0.047 C14 7B9 24 7B9 H1 H1 H 0 1 N N N -4.676 -4.707 -22.960 -5.916 -4.019 -0.095 H1 7B9 25 7B9 H2 H2 H 0 1 N N N -1.290 -6.184 -23.203 -3.482 -3.192 -1.927 H2 7B9 26 7B9 H3 H3 H 0 1 N N N -4.363 -6.800 -26.395 -2.295 -0.851 1.369 H3 7B9 27 7B9 H4 H4 H 0 1 N N N -5.556 -6.480 -25.091 -1.865 -0.967 -0.354 H4 7B9 28 7B9 H5 H5 H 0 1 N N N -4.873 -8.643 -27.755 -4.783 0.871 -0.277 H5 7B9 29 7B9 H6 H6 H 0 1 N N N -5.369 -8.885 -22.650 0.282 1.805 1.443 H6 7B9 30 7B9 H7 H7 H 0 1 N N N -6.025 -7.409 -23.436 -0.436 0.178 1.373 H7 7B9 31 7B9 H8 H8 H 0 1 N N N -7.465 -10.696 -23.148 -0.174 4.095 -0.268 H8 7B9 32 7B9 H9 H9 H 0 1 N N N -7.105 -12.603 -27.659 -3.451 5.518 0.793 H9 7B9 33 7B9 H10 H10 H 0 1 N N N -6.864 -13.145 -25.963 -2.227 5.536 -0.499 H10 7B9 34 7B9 H11 H11 H 0 1 N N N -8.379 -12.299 -26.430 -3.944 5.296 -0.903 H11 7B9 35 7B9 H12 H12 H 0 1 N N N -8.163 -8.609 -23.247 0.111 1.023 -1.266 H12 7B9 36 7B9 H13 H13 H 0 1 N N N -7.010 -6.035 -22.607 1.742 0.161 1.804 H13 7B9 37 7B9 H14 H14 H 0 1 N N N -9.075 -7.717 -18.408 4.397 -0.819 -2.215 H14 7B9 38 7B9 H16 H16 H 0 1 N N N -8.594 -4.071 -19.052 5.650 -2.164 0.895 H16 7B9 39 7B9 H17 H17 H 0 1 N N N -9.675 -5.246 -18.229 5.907 -2.024 -0.861 H17 7B9 40 7B9 H19 H19 H 0 1 N N N -7.568 -4.629 -20.784 3.908 -0.798 1.874 H19 7B9 41 7B9 C1 C15 C 0 1 N N N ? ? ? 6.678 -0.372 0.286 C1 7B9 42 7B9 C9 C16 C 0 1 N N N ? ? ? 8.068 -0.992 0.440 C9 7B9 43 7B9 O1 O7 O 0 1 N N N ? ? ? 9.029 0.042 0.663 O1 7B9 44 7B9 H15 H15 H 0 1 N N N ? ? ? 6.678 0.313 -0.562 H15 7B9 45 7B9 H18 H18 H 0 1 N N N ? ? ? 6.421 0.174 1.194 H18 7B9 46 7B9 H20 H20 H 0 1 N N N ? ? ? 8.068 -1.677 1.288 H20 7B9 47 7B9 H21 H21 H 0 1 N N N ? ? ? 8.326 -1.538 -0.468 H21 7B9 48 7B9 H22 H22 H 0 1 N N N ? ? ? 9.935 -0.279 0.770 H22 7B9 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 7B9 N1 C6 DOUB Y N 1 7B9 N1 C2 SING Y N 2 7B9 C6 C5 SING Y N 3 7B9 C2A C2 SING N N 4 7B9 C2 C3 DOUB Y N 5 7B9 C5 C5A SING N N 6 7B9 C5 C4 DOUB Y N 7 7B9 C5A O4P SING N N 8 7B9 C3 C4 SING Y N 9 7B9 C3 O3 SING N N 10 7B9 O1P P DOUB N N 11 7B9 C4 C4A SING N N 12 7B9 O4P P SING N N 13 7B9 P O2P SING N N 14 7B9 P O3P SING N N 15 7B9 C4A N2 SING N N 16 7B9 N2 C7 SING N N 17 7B9 C8 C7 DOUB N N 18 7B9 C8 N9 SING N N 19 7B9 C7 C12 SING N N 20 7B9 N9 C10 SING N N 21 7B9 C12 O13 DOUB N N 22 7B9 C12 C11 SING N N 23 7B9 C10 C11 DOUB N N 24 7B9 C10 C14 SING N N 25 7B9 O3P H1 SING N N 26 7B9 O2P H2 SING N N 27 7B9 C5A H3 SING N N 28 7B9 C5A H4 SING N N 29 7B9 C6 H5 SING N N 30 7B9 C4A H6 SING N N 31 7B9 C4A H7 SING N N 32 7B9 O3 H8 SING N N 33 7B9 C2A H9 SING N N 34 7B9 C2A H10 SING N N 35 7B9 C2A H11 SING N N 36 7B9 N2 H12 SING N N 37 7B9 C8 H13 SING N N 38 7B9 C11 H14 SING N N 39 7B9 C14 H16 SING N N 40 7B9 C14 H17 SING N N 41 7B9 N9 H19 SING N N 42 7B9 C14 C1 SING N N 43 7B9 C1 C9 SING N N 44 7B9 C9 O1 SING N N 45 7B9 C1 H15 SING N N 46 7B9 C1 H18 SING N N 47 7B9 C9 H20 SING N N 48 7B9 C9 H21 SING N N 49 7B9 O1 H22 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 7B9 SMILES ACDLabs 12.01 "OP(O)(=O)OCc2c(CNC=1C(C=C(NC=1)CCCO)=O)c(O)c(nc2)C" 7B9 InChI InChI 1.03 "InChI=1S/C16H22N3O7P/c1-10-16(22)13(11(6-17-10)9-26-27(23,24)25)7-19-14-8-18-12(3-2-4-20)5-15(14)21/h5-6,8,19-20,22H,2-4,7,9H2,1H3,(H,18,21)(H2,23,24,25)" 7B9 InChIKey InChI 1.03 LWVUNNHCQMOSIS-UHFFFAOYSA-N 7B9 SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(CNC2=CNC(=CC2=O)CCCO)c1O" 7B9 SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(CNC2=CNC(=CC2=O)CCCO)c1O" 7B9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CNC(=CC2=O)CCCO)O" 7B9 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CNC(=CC2=O)CCCO)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 7B9 "SYSTEMATIC NAME" ACDLabs 12.01 "[5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate" 7B9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[6-methyl-5-oxidanyl-4-[[[4-oxidanylidene-6-(3-oxidanylpropyl)-1~{H}-pyridin-3-yl]amino]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 7B9 "Create component" 2016-09-28 RCSB 7B9 "Initial release" 2017-05-31 RCSB #