data_6KO # _chem_comp.id 6KO _chem_comp.name "[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-22 _chem_comp.pdbx_modified_date 2016-05-20 _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 353.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6KO _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 5JHU _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 6KO C4 C1 C 0 1 Y N N -30.925 -16.770 15.719 -2.705 -0.685 -1.542 C4 6KO 1 6KO C5 C2 C 0 1 Y N N -30.726 -17.417 16.922 -2.977 -0.094 -0.305 C5 6KO 2 6KO C6 C3 C 0 1 Y N N -31.801 -17.799 17.701 -4.154 0.649 -0.135 C6 6KO 3 6KO C8 C4 C 0 1 N N N -32.727 -19.231 19.210 -5.647 1.968 1.159 C8 6KO 4 6KO C13 C5 C 0 1 N N R -26.340 -17.781 15.357 1.204 -1.919 1.416 C13 6KO 5 6KO C15 C6 C 0 1 N N N -24.725 -15.999 15.522 1.777 -3.500 -0.326 C15 6KO 6 6KO C20 C7 C 0 1 Y N N -22.988 -21.360 15.273 3.128 1.936 1.842 C20 6KO 7 6KO C22 C8 C 0 1 Y N N -25.238 -21.969 15.354 3.899 1.781 -0.333 C22 6KO 8 6KO C24 C9 C 0 1 Y N N -27.375 -21.837 15.501 4.316 1.087 -2.349 C24 6KO 9 6KO C9 C10 C 0 1 N N N -29.346 -17.696 17.365 -2.032 -0.251 0.816 C9 6KO 10 6KO O10 O1 O 0 1 N N N -29.020 -17.994 18.513 -2.271 0.265 1.890 O10 6KO 11 6KO O11 O2 O 0 1 N N N -28.543 -17.538 16.273 -0.901 -0.966 0.648 O11 6KO 12 6KO C12 C11 C 0 1 N N N -27.174 -17.793 16.616 -0.017 -1.078 1.794 C12 6KO 13 6KO C14 C12 C 0 1 N N N -26.107 -16.336 15.000 0.747 -3.263 0.810 C14 6KO 14 6KO C16 C13 C 0 1 N N N -23.962 -17.292 15.427 2.024 -2.056 -0.828 C16 6KO 15 6KO N17 N1 N 0 1 N N N -25.000 -18.260 15.656 1.992 -1.223 0.389 N17 6KO 16 6KO C18 C14 C 0 1 Y N N -24.634 -19.613 15.509 2.599 0.004 0.538 C18 6KO 17 6KO C19 C15 C 0 1 Y N N -23.312 -20.025 15.401 2.501 0.698 1.728 C19 6KO 18 6KO N21 N2 N 0 1 Y N N -23.848 -22.384 15.237 3.800 2.439 0.827 N21 6KO 19 6KO N23 N3 N 0 1 Y N N -26.335 -22.731 15.362 4.507 2.070 -1.479 N23 6KO 20 6KO N25 N4 N 0 1 Y N N -26.982 -20.606 15.575 3.588 0.146 -1.797 N25 6KO 21 6KO N26 N5 N 0 1 Y N N -25.622 -20.700 15.484 3.300 0.563 -0.492 N26 6KO 22 6KO C1 C16 C 0 1 Y N N -33.084 -17.522 17.268 -5.036 0.789 -1.196 C1 6KO 23 6KO C2 C17 C 0 1 Y N N -33.286 -16.875 16.064 -4.756 0.199 -2.412 C2 6KO 24 6KO C3 C18 C 0 1 Y N N -32.210 -16.498 15.287 -3.591 -0.530 -2.586 C3 6KO 25 6KO O7 O3 O 0 1 N N N -31.570 -18.448 18.909 -4.429 1.227 1.061 O7 6KO 26 6KO H1 H1 H 0 1 N N N -30.078 -16.477 15.116 -1.801 -1.258 -1.680 H1 6KO 27 6KO H2 H2 H 0 1 N N N -32.575 -19.759 20.163 -5.744 2.376 2.165 H2 6KO 28 6KO H3 H3 H 0 1 N N N -33.604 -18.572 19.291 -5.635 2.783 0.435 H3 6KO 29 6KO H4 H4 H 0 1 N N N -32.892 -19.965 18.407 -6.490 1.309 0.951 H4 6KO 30 6KO H5 H5 H 0 1 N N N -26.821 -18.337 14.538 1.819 -2.098 2.298 H5 6KO 31 6KO H6 H6 H 0 1 N N N -24.253 -15.223 14.902 2.694 -3.941 0.064 H6 6KO 32 6KO H7 H7 H 0 1 N N N -24.777 -15.654 16.565 1.352 -4.121 -1.115 H7 6KO 33 6KO H8 H8 H 0 1 N N N -21.938 -21.602 15.194 3.059 2.490 2.767 H8 6KO 34 6KO H9 H9 H 0 1 N N N -28.413 -22.134 15.544 4.700 1.065 -3.358 H9 6KO 35 6KO H10 H10 H 0 1 N N N -27.093 -18.776 17.102 -0.548 -1.557 2.617 H10 6KO 36 6KO H11 H11 H 0 1 N N N -26.815 -17.013 17.303 0.308 -0.084 2.101 H11 6KO 37 6KO H12 H12 H 0 1 N N N -26.148 -16.200 13.909 0.802 -4.060 1.553 H12 6KO 38 6KO H13 H13 H 0 1 N N N -26.864 -15.697 15.478 -0.262 -3.181 0.405 H13 6KO 39 6KO H14 H14 H 0 1 N N N -23.508 -17.418 14.433 2.999 -1.984 -1.311 H14 6KO 40 6KO H15 H15 H 0 1 N N N -23.179 -17.353 16.198 1.235 -1.753 -1.516 H15 6KO 41 6KO H16 H16 H 0 1 N N N -22.524 -19.287 15.418 1.946 0.287 2.559 H16 6KO 42 6KO H17 H17 H 0 1 N N N -33.931 -17.812 17.872 -5.944 1.360 -1.070 H17 6KO 43 6KO H18 H18 H 0 1 N N N -34.291 -16.663 15.730 -5.447 0.311 -3.235 H18 6KO 44 6KO H19 H19 H 0 1 N N N -32.371 -15.993 14.346 -3.380 -0.988 -3.541 H19 6KO 45 # 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 6KO C14 C13 SING N N 1 6KO C14 C15 SING N N 2 6KO N21 C20 DOUB Y N 3 6KO N21 C22 SING Y N 4 6KO C20 C19 SING Y N 5 6KO C3 C4 DOUB Y N 6 6KO C3 C2 SING Y N 7 6KO C22 N23 DOUB Y N 8 6KO C22 N26 SING Y N 9 6KO C13 N17 SING N N 10 6KO C13 C12 SING N N 11 6KO N23 C24 SING Y N 12 6KO C19 C18 DOUB Y N 13 6KO C16 C15 SING N N 14 6KO C16 N17 SING N N 15 6KO N26 C18 SING Y N 16 6KO N26 N25 SING Y N 17 6KO C24 N25 DOUB Y N 18 6KO C18 N17 SING N N 19 6KO C4 C5 SING Y N 20 6KO C2 C1 DOUB Y N 21 6KO O11 C12 SING N N 22 6KO O11 C9 SING N N 23 6KO C5 C9 SING N N 24 6KO C5 C6 DOUB Y N 25 6KO C1 C6 SING Y N 26 6KO C9 O10 DOUB N N 27 6KO C6 O7 SING N N 28 6KO O7 C8 SING N N 29 6KO C4 H1 SING N N 30 6KO C8 H2 SING N N 31 6KO C8 H3 SING N N 32 6KO C8 H4 SING N N 33 6KO C13 H5 SING N N 34 6KO C15 H6 SING N N 35 6KO C15 H7 SING N N 36 6KO C20 H8 SING N N 37 6KO C24 H9 SING N N 38 6KO C12 H10 SING N N 39 6KO C12 H11 SING N N 40 6KO C14 H12 SING N N 41 6KO C14 H13 SING N N 42 6KO C16 H14 SING N N 43 6KO C16 H15 SING N N 44 6KO C19 H16 SING N N 45 6KO C1 H17 SING N N 46 6KO C2 H18 SING N N 47 6KO C3 H19 SING N N 48 # 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 6KO SMILES ACDLabs 12.01 "c4c(C(=O)OCC1N(CCC1)c3ccnc2ncnn23)c(OC)ccc4" 6KO InChI InChI 1.03 "InChI=1S/C18H19N5O3/c1-25-15-7-3-2-6-14(15)17(24)26-11-13-5-4-10-22(13)16-8-9-19-18-20-12-21-23(16)18/h2-3,6-9,12-13H,4-5,10-11H2,1H3/t13-/m1/s1" 6KO InChIKey InChI 1.03 QRTGQCHFTKWKOO-CYBMUJFWSA-N 6KO SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4ncnn34" 6KO SMILES CACTVS 3.385 "COc1ccccc1C(=O)OC[CH]2CCCN2c3ccnc4ncnn34" 6KO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4n3ncn4" 6KO SMILES "OpenEye OEToolkits" 2.0.4 "COc1ccccc1C(=O)OCC2CCCN2c3ccnc4n3ncn4" # 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 6KO "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate" 6KO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6KO "Create component" 2016-04-22 RCSB 6KO "Initial release" 2016-05-25 RCSB #