data_VO2 # _chem_comp.id VO2 _chem_comp.name "3-(benzyloxy)-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-10 _chem_comp.pdbx_modified_date 2013-09-20 _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 311.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VO2 _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 4MLH _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 VO2 C1 C1 C 0 1 Y N N 38.054 16.136 60.416 2.428 -0.955 0.003 C1 VO2 1 VO2 N2 N2 N 0 1 Y N N 37.759 16.305 59.122 2.814 -2.193 -0.001 N2 VO2 2 VO2 C3 C3 C 0 1 Y N N 36.537 17.012 58.820 4.116 -2.412 0.000 C3 VO2 3 VO2 C4 C4 C 0 1 Y N N 35.918 17.370 59.955 4.865 -1.309 0.006 C4 VO2 4 VO2 S5 S5 S 0 1 Y N N 36.796 16.870 61.473 3.786 0.084 0.003 S5 VO2 5 VO2 C6 C6 C 0 1 N N N 36.078 17.279 57.412 4.709 -3.798 -0.004 C6 VO2 6 VO2 N7 N7 N 0 1 N N N 39.122 15.519 60.848 1.106 -0.535 0.002 N7 VO2 7 VO2 C8 C8 C 0 1 Y N N 39.404 15.366 62.163 0.808 0.827 0.001 C8 VO2 8 VO2 N9 N9 N 0 1 Y N N 38.572 15.864 63.103 1.790 1.714 -0.004 N9 VO2 9 VO2 C10 C10 C 0 1 Y N N 38.824 15.743 64.424 1.551 3.012 -0.006 C10 VO2 10 VO2 C11 C11 C 0 1 Y N N 39.982 15.084 64.857 0.258 3.496 -0.001 C11 VO2 11 VO2 C12 C12 C 0 1 Y N N 40.863 14.558 63.906 -0.804 2.602 0.004 C12 VO2 12 VO2 C13 C13 C 0 1 Y N N 40.566 14.704 62.549 -0.524 1.243 -0.000 C13 VO2 13 VO2 O14 O14 O 0 1 N N N 41.422 14.201 61.579 -1.533 0.331 0.000 O14 VO2 14 VO2 C15 C15 C 0 1 N N N 42.624 13.588 62.076 -2.868 0.840 -0.001 C15 VO2 15 VO2 C16 C16 C 0 1 Y N N 42.545 12.079 61.826 -3.843 -0.309 -0.001 C16 VO2 16 VO2 C17 C17 C 0 1 Y N N 43.444 11.466 60.943 -4.286 -0.840 -1.197 C17 VO2 17 VO2 C18 C18 C 0 1 Y N N 43.367 10.087 60.713 -5.181 -1.894 -1.197 C18 VO2 18 VO2 C19 C19 C 0 1 Y N N 42.388 9.324 61.364 -5.633 -2.416 0.000 C19 VO2 19 VO2 C20 C20 C 0 1 Y N N 41.488 9.938 62.245 -5.190 -1.885 1.197 C20 VO2 20 VO2 C21 C21 C 0 1 Y N N 41.566 11.314 62.475 -4.291 -0.835 1.197 C21 VO2 21 VO2 C28 C28 C 0 1 N N N 40.280 14.941 66.357 0.002 4.981 -0.002 C28 VO2 22 VO2 H1 H1 H 0 1 N N N 34.981 17.907 59.969 5.944 -1.275 0.008 H1 VO2 23 VO2 H2 H2 H 0 1 N N N 36.806 16.859 56.703 4.854 -4.128 -1.033 H2 VO2 24 VO2 H3 H3 H 0 1 N N N 35.096 16.809 57.251 5.669 -3.784 0.512 H3 VO2 25 VO2 H4 H4 H 0 1 N N N 35.996 18.364 57.253 4.032 -4.484 0.506 H4 VO2 26 VO2 H5 H5 H 0 1 N N N 39.760 15.143 60.176 0.389 -1.188 0.002 H5 VO2 27 VO2 H6 H6 H 0 1 N N N 38.134 16.154 65.146 2.379 3.705 -0.010 H6 VO2 28 VO2 H7 H7 H 0 1 N N N 41.761 14.046 64.217 -1.824 2.956 0.008 H7 VO2 29 VO2 H8 H8 H 0 1 N N N 43.496 14.005 61.551 -3.025 1.450 0.888 H8 VO2 30 VO2 H9 H9 H 0 1 N N N 42.719 13.780 63.155 -3.024 1.449 -0.892 H9 VO2 31 VO2 H10 H10 H 0 1 N N N 44.196 12.057 60.440 -3.932 -0.433 -2.133 H10 VO2 32 VO2 H11 H11 H 0 1 N N N 44.061 9.612 60.035 -5.527 -2.309 -2.132 H11 VO2 33 VO2 H12 H12 H 0 1 N N N 42.327 8.260 61.186 -6.333 -3.239 0.001 H12 VO2 34 VO2 H13 H13 H 0 1 N N N 40.735 9.348 62.746 -5.544 -2.293 2.133 H13 VO2 35 VO2 H14 H14 H 0 1 N N N 40.872 11.788 63.153 -3.942 -0.422 2.132 H14 VO2 36 VO2 H15 H15 H 0 1 N N N 40.869 15.805 66.698 -0.063 5.338 -1.030 H15 VO2 37 VO2 H16 H16 H 0 1 N N N 39.334 14.898 66.916 -0.934 5.189 0.515 H16 VO2 38 VO2 H17 H17 H 0 1 N N N 40.851 14.017 66.531 0.820 5.491 0.508 H17 VO2 39 # 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 VO2 C6 C3 SING N N 1 VO2 C3 N2 SING Y N 2 VO2 C3 C4 DOUB Y N 3 VO2 N2 C1 DOUB Y N 4 VO2 C4 S5 SING Y N 5 VO2 C1 N7 SING N N 6 VO2 C1 S5 SING Y N 7 VO2 C18 C17 DOUB Y N 8 VO2 C18 C19 SING Y N 9 VO2 N7 C8 SING N N 10 VO2 C17 C16 SING Y N 11 VO2 C19 C20 DOUB Y N 12 VO2 O14 C15 SING N N 13 VO2 O14 C13 SING N N 14 VO2 C16 C15 SING N N 15 VO2 C16 C21 DOUB Y N 16 VO2 C8 C13 DOUB Y N 17 VO2 C8 N9 SING Y N 18 VO2 C20 C21 SING Y N 19 VO2 C13 C12 SING Y N 20 VO2 N9 C10 DOUB Y N 21 VO2 C12 C11 DOUB Y N 22 VO2 C10 C11 SING Y N 23 VO2 C11 C28 SING N N 24 VO2 C4 H1 SING N N 25 VO2 C6 H2 SING N N 26 VO2 C6 H3 SING N N 27 VO2 C6 H4 SING N N 28 VO2 N7 H5 SING N N 29 VO2 C10 H6 SING N N 30 VO2 C12 H7 SING N N 31 VO2 C15 H8 SING N N 32 VO2 C15 H9 SING N N 33 VO2 C17 H10 SING N N 34 VO2 C18 H11 SING N N 35 VO2 C19 H12 SING N N 36 VO2 C20 H13 SING N N 37 VO2 C21 H14 SING N N 38 VO2 C28 H15 SING N N 39 VO2 C28 H16 SING N N 40 VO2 C28 H17 SING N N 41 # 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 VO2 SMILES ACDLabs 12.01 "n2cc(cc(OCc1ccccc1)c2Nc3nc(cs3)C)C" VO2 InChI InChI 1.03 "InChI=1S/C17H17N3OS/c1-12-8-15(21-10-14-6-4-3-5-7-14)16(18-9-12)20-17-19-13(2)11-22-17/h3-9,11H,10H2,1-2H3,(H,18,19,20)" VO2 InChIKey InChI 1.03 QFOFZZJJRFMLKB-UHFFFAOYSA-N VO2 SMILES_CANONICAL CACTVS 3.385 "Cc1cnc(Nc2scc(C)n2)c(OCc3ccccc3)c1" VO2 SMILES CACTVS 3.385 "Cc1cnc(Nc2scc(C)n2)c(OCc3ccccc3)c1" VO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(nc1)Nc2nc(cs2)C)OCc3ccccc3" VO2 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(nc1)Nc2nc(cs2)C)OCc3ccccc3" # 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 VO2 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(benzyloxy)-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine" VO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-methyl-N-(5-methyl-3-phenylmethoxy-pyridin-2-yl)-1,3-thiazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VO2 "Create component" 2013-09-10 RCSB VO2 "Initial release" 2013-09-25 RCSB #