data_B7Q # _chem_comp.id B7Q _chem_comp.name "5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 Cl N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-20 _chem_comp.pdbx_modified_date 2018-04-27 _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 427.887 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B7Q _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 6EJ1 _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 B7Q N N1 N 0 1 Y N N 88.755 64.833 14.385 4.778 0.657 0.723 N B7Q 1 B7Q C C1 C 0 1 N N N 89.733 63.832 14.521 4.491 -0.643 0.932 C B7Q 2 B7Q O O1 O 0 1 N N N 90.790 64.065 15.110 5.260 -1.342 1.570 O B7Q 3 B7Q C1 C2 C 0 1 Y N N 87.624 64.721 13.629 3.921 1.443 0.017 C1 B7Q 4 B7Q C10 C3 C 0 1 Y N N 87.732 61.255 12.421 1.196 -0.956 -0.852 C10 B7Q 5 B7Q C11 C4 C 0 1 Y N N 86.421 60.815 12.353 -0.068 -0.416 -0.729 C11 B7Q 6 B7Q C12 C5 C 0 1 N N N 85.193 59.020 11.016 -2.366 -1.041 -1.492 C12 B7Q 7 B7Q C13 C6 C 0 1 N N N 84.478 58.130 12.030 -3.062 -1.613 -0.254 C13 B7Q 8 B7Q C14 C7 C 0 1 N N N 83.257 57.460 11.389 -4.577 -1.441 -0.399 C14 B7Q 9 B7Q C15 C8 C 0 1 N N N 81.043 58.598 11.121 -5.748 0.646 0.117 C15 B7Q 10 B7Q C16 C9 C 0 1 N N N 80.330 59.818 10.562 -6.443 -0.058 1.254 C16 B7Q 11 B7Q C17 C10 C 0 1 N N N 83.021 59.285 9.797 -4.185 0.650 -1.766 C17 B7Q 12 B7Q C18 C11 C 0 1 N N N 84.221 60.012 10.389 -2.674 0.454 -1.606 C18 B7Q 13 B7Q C19 C12 C 0 1 Y N N 88.439 60.347 11.607 1.071 -2.142 -1.609 C19 B7Q 14 B7Q C2 C13 C 0 1 Y N N 87.001 65.966 13.679 4.481 2.718 -0.032 C2 B7Q 15 B7Q C3 C14 C 0 1 N N N 85.858 66.403 12.924 3.922 3.869 -0.674 C3 B7Q 16 B7Q C4 C15 C 0 1 Y N N 87.803 66.733 14.537 5.704 2.660 0.673 C4 B7Q 17 B7Q C5 C16 C 0 1 N N N 89.434 62.575 13.855 3.309 -1.194 0.418 C5 B7Q 18 B7Q C6 C17 C 0 1 N N N 90.417 61.420 13.965 2.984 -2.647 0.650 C6 B7Q 19 B7Q C7 C18 C 0 1 N N N 90.867 61.117 15.431 4.049 -3.521 -0.015 C7 B7Q 20 B7Q C8 C19 C 0 1 N N N 91.627 61.573 13.029 2.958 -2.930 2.154 C8 B7Q 21 B7Q C9 C20 C 0 1 N N N 88.245 62.446 13.125 2.445 -0.396 -0.302 C9 B7Q 22 B7Q N1 N2 N 0 1 N N N 87.364 63.521 13.011 2.754 0.928 -0.494 N1 B7Q 23 B7Q N2 N3 N 0 1 N N N 84.959 66.807 12.338 3.478 4.783 -1.183 N2 B7Q 24 B7Q N3 N4 N 0 1 Y N N 88.860 66.074 14.977 5.867 1.445 1.117 N3 B7Q 25 B7Q N4 N5 N 0 1 Y N N 86.411 59.748 11.532 -0.919 -1.234 -1.372 N4 B7Q 26 B7Q N5 N6 N 0 1 N N N 82.353 58.462 10.811 -4.869 -0.023 -0.654 N5 B7Q 27 B7Q N6 N7 N 0 1 Y N N 87.650 59.429 11.068 -0.188 -2.299 -1.910 N6 B7Q 28 B7Q O1 O2 O 0 1 N N N 80.464 57.812 11.855 -5.981 1.816 -0.104 O1 B7Q 29 B7Q CL CL1 CL 0 0 N N N 79.429 60.695 11.829 -7.548 1.094 2.091 CL B7Q 30 B7Q H1 H1 H 0 1 N N N 85.570 61.245 12.861 -0.326 0.496 -0.211 H1 B7Q 31 B7Q H2 H2 H 0 1 N N N 85.536 58.360 10.206 -2.729 -1.555 -2.382 H2 B7Q 32 B7Q H3 H3 H 0 1 N N N 85.173 57.354 12.384 -2.823 -2.672 -0.160 H3 B7Q 33 B7Q H4 H4 H 0 1 N N N 84.149 58.744 12.882 -2.718 -1.083 0.634 H4 B7Q 34 B7Q H5 H5 H 0 1 N N N 82.716 56.887 12.157 -4.935 -2.044 -1.233 H5 B7Q 35 B7Q H6 H6 H 0 1 N N N 83.596 56.779 10.594 -5.070 -1.758 0.520 H6 B7Q 36 B7Q H7 H7 H 0 1 N N N 81.076 60.496 10.121 -7.020 -0.897 0.864 H7 B7Q 37 B7Q H8 H8 H 0 1 N N N 79.624 59.493 9.783 -5.699 -0.427 1.961 H8 B7Q 38 B7Q H9 H9 H 0 1 N N N 82.307 60.026 9.408 -4.419 1.714 -1.749 H9 B7Q 39 B7Q H10 H10 H 0 1 N N N 83.362 58.638 8.976 -4.511 0.217 -2.712 H10 B7Q 40 B7Q H11 H11 H 0 1 N N N 84.736 60.568 9.592 -2.334 0.965 -0.706 H11 B7Q 41 B7Q H12 H12 H 0 1 N N N 83.873 60.715 11.161 -2.159 0.866 -2.475 H12 B7Q 42 B7Q H13 H13 H 0 1 N N N 89.505 60.394 11.441 1.878 -2.804 -1.888 H13 B7Q 43 B7Q H14 H14 H 0 1 N N N 87.580 67.754 14.809 6.386 3.484 0.822 H14 B7Q 44 B7Q H16 H16 H 0 1 N N N 89.879 60.523 13.624 2.008 -2.874 0.221 H16 B7Q 45 B7Q H17 H17 H 0 1 N N N 89.980 61.014 16.073 3.814 -4.572 0.153 H17 B7Q 46 B7Q H18 H18 H 0 1 N N N 91.445 60.181 15.451 4.067 -3.319 -1.086 H18 B7Q 47 B7Q H19 H19 H 0 1 N N N 91.493 61.943 15.800 5.025 -3.293 0.414 H19 B7Q 48 B7Q H20 H20 H 0 1 N N N 92.299 60.711 13.154 2.199 -2.307 2.628 H20 B7Q 49 B7Q H21 H21 H 0 1 N N N 91.280 61.620 11.986 2.723 -3.981 2.322 H21 B7Q 50 B7Q H22 H22 H 0 1 N N N 92.168 62.498 13.277 3.934 -2.703 2.583 H22 B7Q 51 B7Q H15 H15 H 0 1 N N N 86.529 63.417 12.471 2.150 1.500 -0.993 H15 B7Q 52 # 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 B7Q C17 C18 SING N N 1 B7Q C17 N5 SING N N 2 B7Q C18 C12 SING N N 3 B7Q C16 C15 SING N N 4 B7Q C16 CL SING N N 5 B7Q N5 C15 SING N N 6 B7Q N5 C14 SING N N 7 B7Q C12 N4 SING N N 8 B7Q C12 C13 SING N N 9 B7Q N6 N4 SING Y N 10 B7Q N6 C19 DOUB Y N 11 B7Q C15 O1 DOUB N N 12 B7Q C14 C13 SING N N 13 B7Q N4 C11 SING Y N 14 B7Q C19 C10 SING Y N 15 B7Q N2 C3 TRIP N N 16 B7Q C11 C10 DOUB Y N 17 B7Q C10 C9 SING N N 18 B7Q C3 C2 SING N N 19 B7Q N1 C9 SING N N 20 B7Q N1 C1 SING N N 21 B7Q C8 C6 SING N N 22 B7Q C9 C5 DOUB N N 23 B7Q C1 C2 DOUB Y N 24 B7Q C1 N SING Y N 25 B7Q C2 C4 SING Y N 26 B7Q C5 C6 SING N N 27 B7Q C5 C SING N N 28 B7Q C6 C7 SING N N 29 B7Q N C SING N N 30 B7Q N N3 SING Y N 31 B7Q C O DOUB N N 32 B7Q C4 N3 DOUB Y N 33 B7Q C11 H1 SING N N 34 B7Q C12 H2 SING N N 35 B7Q C13 H3 SING N N 36 B7Q C13 H4 SING N N 37 B7Q C14 H5 SING N N 38 B7Q C14 H6 SING N N 39 B7Q C16 H7 SING N N 40 B7Q C16 H8 SING N N 41 B7Q C17 H9 SING N N 42 B7Q C17 H10 SING N N 43 B7Q C18 H11 SING N N 44 B7Q C18 H12 SING N N 45 B7Q C19 H13 SING N N 46 B7Q C4 H14 SING N N 47 B7Q C6 H16 SING N N 48 B7Q C7 H17 SING N N 49 B7Q C7 H18 SING N N 50 B7Q C7 H19 SING N N 51 B7Q C8 H20 SING N N 52 B7Q C8 H21 SING N N 53 B7Q C8 H22 SING N N 54 B7Q N1 H15 SING N N 55 # 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 B7Q InChI InChI 1.03 "InChI=1S/C20H22ClN7O2/c1-12(2)17-18(25-19-13(8-22)9-24-28(19)20(17)30)14-10-23-27(11-14)15-3-5-26(6-4-15)16(29)7-21/h9-12,15,25H,3-7H2,1-2H3" B7Q InChIKey InChI 1.03 UFTLGLOWZBFFND-UHFFFAOYSA-N B7Q SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl" B7Q SMILES CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl" B7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)CCl" B7Q SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)CCl" # 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 B7Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B7Q "Create component" 2017-09-20 EBI B7Q "Other modification" 2017-09-25 EBI B7Q "Initial release" 2018-05-02 RCSB #