data_7BF # _chem_comp.id 7BF _chem_comp.name "5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-29 _chem_comp.pdbx_modified_date 2017-08-11 _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 346.386 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BF _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 5LYX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7BF C1 C1 C 0 1 Y N N -29.488 -17.336 17.744 -2.208 -0.096 0.773 C1 7BF 1 7BF C2 C2 C 0 1 Y N N -29.241 -17.544 19.094 -2.465 0.493 1.981 C2 7BF 2 7BF C3 C3 C 0 1 Y N N -30.247 -17.351 20.054 -3.593 1.288 2.164 C3 7BF 3 7BF O4 O1 O 0 1 N N N -28.531 -17.539 16.788 -1.104 -0.869 0.609 O4 7BF 4 7BF C7 C4 C 0 1 Y N N -31.822 -16.764 18.328 -4.248 0.918 -0.105 C7 7BF 5 7BF C8 C5 C 0 1 Y N N -33.115 -16.368 17.903 -5.124 1.107 -1.186 C8 7BF 6 7BF C10 C6 C 0 1 Y N N -32.408 -16.323 15.667 -3.810 -0.234 -2.543 C10 7BF 7 7BF C11 C7 C 0 1 Y N N -31.125 -16.705 15.972 -2.898 -0.474 -1.561 C11 7BF 8 7BF C12 C8 C 0 1 N N R -26.337 -17.444 15.781 0.933 -1.925 1.367 C12 7BF 9 7BF C13 C9 C 0 1 N N N -26.152 -16.030 15.192 0.417 -3.242 0.751 C13 7BF 10 7BF C14 C10 C 0 1 N N N -24.822 -15.570 15.850 1.443 -3.522 -0.379 C14 7BF 11 7BF C15 C11 C 0 1 N N N -24.024 -16.881 16.023 1.763 -2.088 -0.871 C15 7BF 12 7BF C20 C12 C 0 1 Y N N -22.888 -21.068 15.771 3.038 1.831 1.830 C20 7BF 13 7BF C21 C13 C 0 1 Y N N -23.256 -19.721 15.819 2.353 0.626 1.704 C21 7BF 14 7BF C22 C14 C 0 1 Y N N -25.132 -21.688 15.880 3.826 1.645 -0.337 C22 7BF 15 7BF N23 N1 N 0 1 Y N N -25.546 -20.373 15.951 3.170 0.459 -0.507 N23 7BF 16 7BF N26 N2 N 0 1 Y N N -26.222 -22.435 15.938 4.460 1.909 -1.474 N26 7BF 17 7BF C5 C15 C 0 1 Y N N -31.518 -16.975 19.691 -4.476 1.505 1.149 C5 7BF 18 7BF C6 C16 C 0 1 Y N N -30.794 -16.938 17.333 -3.102 0.103 -0.295 C6 7BF 19 7BF N9 N3 N 0 1 Y N N -33.350 -16.178 16.613 -4.870 0.537 -2.341 N9 7BF 20 7BF N16 N4 N 0 1 N N N -24.983 -18.013 15.936 1.762 -1.261 0.350 N16 7BF 21 7BF C17 C17 C 0 1 N N N -27.136 -17.418 17.091 -0.248 -1.028 1.742 C17 7BF 22 7BF C18 C18 C 0 1 Y N N -24.613 -19.362 15.905 2.426 -0.066 0.511 C18 7BF 23 7BF N19 N5 N 0 1 Y N N -23.823 -21.997 15.792 3.746 2.304 0.825 N19 7BF 24 7BF N24 N6 N 0 1 Y N N -26.951 -20.417 16.039 3.452 0.033 -1.811 N24 7BF 25 7BF C25 C19 C 0 1 Y N N -27.305 -21.673 16.030 4.231 0.939 -2.350 C25 7BF 26 7BF H1 H1 H 0 1 N N N -28.258 -17.860 19.411 -1.783 0.339 2.804 H1 7BF 27 7BF H2 H2 H 0 1 N N N -30.017 -17.501 21.099 -3.772 1.741 3.128 H2 7BF 28 7BF H3 H3 H 0 1 N N N -33.904 -16.222 18.626 -6.006 1.719 -1.068 H3 7BF 29 7BF H4 H4 H 0 1 N N N -32.667 -16.134 14.636 -3.659 -0.673 -3.518 H4 7BF 30 7BF H5 H5 H 0 1 N N N -30.385 -16.825 15.195 -2.041 -1.105 -1.746 H5 7BF 31 7BF H6 H6 H 0 1 N N N -26.896 -18.047 15.050 1.532 -2.137 2.253 H6 7BF 32 7BF H7 H7 H 0 1 N N N -26.064 -16.063 14.096 0.428 -4.044 1.489 H7 7BF 33 7BF H8 H8 H 0 1 N N N -26.985 -15.369 15.473 -0.583 -3.109 0.339 H8 7BF 34 7BF H9 H9 H 0 1 N N N -24.284 -14.867 15.197 2.335 -4.008 0.015 H9 7BF 35 7BF H10 H10 H 0 1 N N N -25.010 -15.095 16.824 0.995 -4.116 -1.175 H10 7BF 36 7BF H11 H11 H 0 1 N N N -23.270 -16.968 15.227 2.743 -2.060 -1.347 H11 7BF 37 7BF H12 H12 H 0 1 N N N -23.525 -16.888 17.003 0.996 -1.744 -1.564 H12 7BF 38 7BF H13 H13 H 0 1 N N N -21.846 -21.346 15.717 2.986 2.384 2.756 H13 7BF 39 7BF H14 H14 H 0 1 N N N -22.497 -18.954 15.790 1.773 0.237 2.528 H14 7BF 40 7BF H15 H15 H 0 1 N N N -32.280 -16.842 20.444 -5.344 2.127 1.308 H15 7BF 41 7BF H16 H16 H 0 1 N N N -26.823 -18.257 17.731 0.122 -0.052 2.057 H16 7BF 42 7BF H17 H17 H 0 1 N N N -26.953 -16.469 17.616 -0.807 -1.485 2.558 H17 7BF 43 7BF H18 H18 H 0 1 N N N -28.321 -22.036 16.088 4.626 0.901 -3.355 H18 7BF 44 # 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 7BF C13 C12 SING N N 1 7BF C13 C14 SING N N 2 7BF C10 C11 DOUB Y N 3 7BF C10 N9 SING Y N 4 7BF C20 N19 DOUB Y N 5 7BF C20 C21 SING Y N 6 7BF C12 N16 SING N N 7 7BF C12 C17 SING N N 8 7BF N19 C22 SING Y N 9 7BF C21 C18 DOUB Y N 10 7BF C14 C15 SING N N 11 7BF C22 N26 DOUB Y N 12 7BF C22 N23 SING Y N 13 7BF C18 N16 SING N N 14 7BF C18 N23 SING Y N 15 7BF N16 C15 SING N N 16 7BF N26 C25 SING Y N 17 7BF N23 N24 SING Y N 18 7BF C11 C6 SING Y N 19 7BF C25 N24 DOUB Y N 20 7BF N9 C8 DOUB Y N 21 7BF O4 C17 SING N N 22 7BF O4 C1 SING N N 23 7BF C6 C1 DOUB Y N 24 7BF C6 C7 SING Y N 25 7BF C1 C2 SING Y N 26 7BF C8 C7 SING Y N 27 7BF C7 C5 DOUB Y N 28 7BF C2 C3 DOUB Y N 29 7BF C5 C3 SING Y N 30 7BF C2 H1 SING N N 31 7BF C3 H2 SING N N 32 7BF C8 H3 SING N N 33 7BF C10 H4 SING N N 34 7BF C11 H5 SING N N 35 7BF C12 H6 SING N N 36 7BF C13 H7 SING N N 37 7BF C13 H8 SING N N 38 7BF C14 H9 SING N N 39 7BF C14 H10 SING N N 40 7BF C15 H11 SING N N 41 7BF C15 H12 SING N N 42 7BF C20 H13 SING N N 43 7BF C21 H14 SING N N 44 7BF C5 H15 SING N N 45 7BF C17 H16 SING N N 46 7BF C17 H17 SING N N 47 7BF C25 H18 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 7BF InChI InChI 1.03 "InChI=1S/C19H18N6O/c1-3-14-11-20-8-6-16(14)17(5-1)26-12-15-4-2-10-24(15)18-7-9-21-19-22-13-23-25(18)19/h1,3,5-9,11,13,15H,2,4,10,12H2/t15-/m1/s1" 7BF InChIKey InChI 1.03 UCCCEISNAUTIDA-OAHLLOKOSA-N 7BF SMILES_CANONICAL CACTVS 3.385 "C1C[C@H](COc2cccc3cnccc23)N(C1)c4ccnc5ncnn45" 7BF SMILES CACTVS 3.385 "C1C[CH](COc2cccc3cnccc23)N(C1)c4ccnc5ncnn45" 7BF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2cnccc2c(c1)OC[C@H]3CCCN3c4ccnc5n4ncn5" 7BF SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2cnccc2c(c1)OCC3CCCN3c4ccnc5n4ncn5" # 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 7BF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7BF "Create component" 2016-09-29 EBI 7BF "Initial release" 2017-08-16 RCSB #