data_2E7 # _chem_comp.id 2E7 _chem_comp.name "(6-chloropyridin-3-yl)methyl trihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 Cl N O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-27 _chem_comp.pdbx_modified_date 2014-06-13 _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 303.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2E7 _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 4MV5 _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 2E7 C1 C1 C 0 1 Y N N -28.619 0.924 -13.967 4.219 -0.296 1.131 C1 2E7 1 2E7 C2 C2 C 0 1 Y N N -29.935 0.681 -14.262 4.743 0.382 0.045 C2 2E7 2 2E7 O10 O10 O 0 1 N N N -27.487 -2.936 -16.960 -1.971 -2.030 0.998 O10 2E7 3 2E7 P9 P9 P 0 1 N N N -26.291 -2.083 -16.534 -1.638 -0.864 -0.061 P9 2E7 4 2E7 O11 O11 O 0 1 N N N -24.891 -2.340 -17.101 -1.987 -1.321 -1.425 O11 2E7 5 2E7 O12 O12 O 0 1 N N N -26.821 -0.574 -16.881 -2.497 0.450 0.300 O12 2E7 6 2E7 P13 P13 P 0 1 N N N -26.039 0.789 -17.034 -4.044 0.857 0.125 P13 2E7 7 2E7 O14 O14 O 0 1 N N N -27.127 1.744 -16.753 -4.365 2.148 1.032 O14 2E7 8 2E7 O15 O15 O 0 1 N N N -24.883 0.840 -16.122 -4.338 1.201 -1.420 O15 2E7 9 2E7 O16 O16 O 0 1 N N N -25.638 0.923 -18.459 -4.903 -0.270 0.552 O16 2E7 10 2E7 O8 O8 O 0 1 N N N -26.165 -2.258 -14.902 -0.068 -0.513 0.002 O8 2E7 11 2E7 C7 C7 C 0 1 N N N -27.269 -2.554 -14.008 0.952 -1.442 -0.369 C7 2E7 12 2E7 C5 C5 C 0 1 Y N N -28.269 -1.423 -14.097 2.304 -0.800 -0.193 C5 2E7 13 2E7 C4 C4 C 0 1 Y N N -29.634 -1.618 -14.390 2.892 -0.111 -1.237 C4 2E7 14 2E7 N3 N3 N 0 1 Y N N -30.482 -0.547 -14.461 4.075 0.454 -1.091 N3 2E7 15 2E7 C6 C6 C 0 1 Y N N -27.772 -0.151 -13.895 2.978 -0.902 1.015 C6 2E7 16 2E7 CL CL CL 0 0 N N N -30.894 2.140 -14.386 6.296 1.145 0.177 CL 2E7 17 2E7 H1 H1 H 0 1 N N N -28.261 1.929 -13.797 4.772 -0.356 2.057 H1 2E7 18 2E7 H2 H2 H 0 1 N N N -27.202 -3.591 -17.587 -1.767 -1.799 1.914 H2 2E7 19 2E7 H3 H3 H 0 1 N N N -27.331 2.233 -17.542 -5.282 2.451 0.976 H3 2E7 20 2E7 H4 H4 H 0 1 N N N -24.086 0.951 -16.627 -3.809 1.932 -1.768 H4 2E7 21 2E7 H5 H5 H 0 1 N N N -27.748 -3.498 -14.308 0.885 -2.327 0.264 H5 2E7 22 2E7 H6 H6 H 0 1 N N N -26.898 -2.642 -12.976 0.820 -1.730 -1.412 H6 2E7 23 2E7 H7 H7 H 0 1 N N N -30.011 -2.616 -14.559 2.377 -0.034 -2.183 H7 2E7 24 2E7 H8 H8 H 0 1 N N N -26.723 -0.004 -13.682 2.546 -1.441 1.845 H8 2E7 25 # 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 2E7 O16 P13 DOUB N N 1 2E7 O11 P9 DOUB N N 2 2E7 P13 O12 SING N N 3 2E7 P13 O14 SING N N 4 2E7 P13 O15 SING N N 5 2E7 O10 P9 SING N N 6 2E7 O12 P9 SING N N 7 2E7 P9 O8 SING N N 8 2E7 O8 C7 SING N N 9 2E7 N3 C4 DOUB Y N 10 2E7 N3 C2 SING Y N 11 2E7 C4 C5 SING Y N 12 2E7 CL C2 SING N N 13 2E7 C2 C1 DOUB Y N 14 2E7 C5 C7 SING N N 15 2E7 C5 C6 DOUB Y N 16 2E7 C1 C6 SING Y N 17 2E7 C1 H1 SING N N 18 2E7 O10 H2 SING N N 19 2E7 O14 H3 SING N N 20 2E7 O15 H4 SING N N 21 2E7 C7 H5 SING N N 22 2E7 C7 H6 SING N N 23 2E7 C4 H7 SING N N 24 2E7 C6 H8 SING N N 25 # 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 2E7 SMILES ACDLabs 12.01 "Clc1ncc(cc1)COP(=O)(O)OP(=O)(O)O" 2E7 InChI InChI 1.03 "InChI=1S/C6H8ClNO7P2/c7-6-2-1-5(3-8-6)4-14-17(12,13)15-16(9,10)11/h1-3H,4H2,(H,12,13)(H2,9,10,11)" 2E7 InChIKey InChI 1.03 HWMZLVMBHKPTHS-UHFFFAOYSA-N 2E7 SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)O[P](O)(=O)OCc1ccc(Cl)nc1" 2E7 SMILES CACTVS 3.385 "O[P](O)(=O)O[P](O)(=O)OCc1ccc(Cl)nc1" 2E7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1COP(=O)(O)OP(=O)(O)O)Cl" 2E7 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1COP(=O)(O)OP(=O)(O)O)Cl" # 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 2E7 "SYSTEMATIC NAME" ACDLabs 12.01 "(6-chloropyridin-3-yl)methyl trihydrogen diphosphate" 2E7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(6-chloranylpyridin-3-yl)methyl 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 2E7 "Create component" 2013-09-27 RCSB 2E7 "Initial release" 2014-06-18 RCSB #