data_B6W # _chem_comp.id B6W _chem_comp.name "2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 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 387.824 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B6W _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 6EIY _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 B6W C16 C1 C 0 1 Y N N 86.949 66.392 14.263 6.359 1.142 -0.775 C16 B6W 1 B6W C15 C2 C 0 1 N N N 85.025 65.989 12.646 5.092 3.258 -0.166 C15 B6W 2 B6W C14 C3 C 0 1 Y N N 86.193 65.609 13.379 5.205 1.844 -0.362 C14 B6W 3 B6W C13 C4 C 0 1 Y N N 86.864 64.396 13.315 4.197 0.900 -0.181 C13 B6W 4 B6W C10 C5 C 0 1 N N N 85.846 60.886 7.761 -6.151 0.380 -0.200 C10 B6W 5 B6W C12 C6 C 0 1 Y N N 86.085 60.453 11.559 0.041 -0.749 1.724 C12 B6W 6 B6W N N1 N 0 1 Y N N 87.452 59.601 10.182 -1.406 0.670 0.864 N B6W 7 B6W C C7 C 0 1 N N N 88.963 63.581 14.249 3.975 -1.429 -0.386 C B6W 8 B6W O O1 O 0 1 N N N 89.978 63.836 14.894 4.459 -2.517 -0.651 O B6W 9 B6W C1 C8 C 0 1 N N N 88.739 62.363 13.495 2.633 -1.338 0.011 C1 B6W 10 B6W C11 C9 C 0 1 N N N 84.340 60.907 7.625 -7.449 1.109 -0.438 C11 B6W 11 B6W C2 C10 C 0 1 N N N 89.735 61.218 13.571 1.785 -2.580 0.112 C2 B6W 12 B6W C3 C11 C 0 1 N N N 90.960 61.425 12.653 1.779 -3.305 -1.235 C3 B6W 13 B6W C4 C12 C 0 1 N N N 90.106 60.807 15.004 2.362 -3.505 1.186 C4 B6W 14 B6W C5 C13 C 0 1 N N N 87.614 62.224 12.685 2.095 -0.104 0.307 C5 B6W 15 B6W C6 C14 C 0 1 Y N N 87.311 61.122 11.754 0.685 0.014 0.724 C6 B6W 16 B6W C7 C15 C 0 1 Y N N 88.168 60.533 10.838 -0.251 0.888 0.211 C7 B6W 17 B6W C8 C16 C 0 1 N N N 87.917 58.735 9.098 -2.668 1.378 0.634 C8 B6W 18 B6W C9 C17 C 0 1 N N N 87.818 59.435 7.757 -3.772 0.365 0.323 C9 B6W 19 B6W N1 N2 N 0 1 N N N 86.422 59.727 7.462 -5.033 1.073 0.092 N1 B6W 20 B6W N2 N3 N 0 1 Y N N 86.166 59.533 10.606 -1.202 -0.355 1.795 N2 B6W 21 B6W N3 N4 N 0 1 N N N 86.666 63.233 12.605 2.884 1.015 0.209 N3 B6W 22 B6W N4 N5 N 0 1 N N N 84.100 66.337 12.077 5.003 4.380 -0.011 N4 B6W 23 B6W N5 N6 N 0 1 Y N N 88.011 65.760 14.726 6.069 -0.128 -0.839 N5 B6W 24 B6W N6 N7 N 0 1 Y N N 87.963 64.530 14.114 4.730 -0.316 -0.475 N6 B6W 25 B6W O1 O2 O 0 1 N N N 86.471 61.878 8.133 -6.113 -0.830 -0.273 O1 B6W 26 B6W CL CL1 CL 0 0 N N N 83.769 62.467 7.014 -8.750 -0.085 -0.804 CL B6W 27 B6W H1 H1 H 0 1 N N N 86.690 67.404 14.536 7.317 1.583 -1.004 H1 B6W 28 B6W H2 H2 H 0 1 N N N 85.186 60.664 12.119 0.495 -1.525 2.322 H2 B6W 29 B6W H4 H4 H 0 1 N N N 83.889 60.722 8.611 -7.716 1.675 0.455 H4 B6W 30 B6W H5 H5 H 0 1 N N N 84.033 60.115 6.927 -7.334 1.791 -1.280 H5 B6W 31 B6W H6 H6 H 0 1 N N N 89.208 60.348 13.151 0.766 -2.303 0.381 H6 B6W 32 B6W H7 H7 H 0 1 N N N 91.642 60.567 12.751 2.798 -3.582 -1.503 H7 B6W 33 B6W H8 H8 H 0 1 N N N 90.625 61.509 11.609 1.166 -4.203 -1.162 H8 B6W 34 B6W H9 H9 H 0 1 N N N 91.485 62.346 12.945 1.368 -2.646 -2.000 H9 B6W 35 B6W H10 H10 H 0 1 N N N 89.189 60.678 15.598 2.366 -2.989 2.146 H10 B6W 36 B6W H11 H11 H 0 1 N N N 90.664 59.859 14.981 1.748 -4.403 1.259 H11 B6W 37 B6W H12 H12 H 0 1 N N N 90.731 61.589 15.460 3.381 -3.782 0.918 H12 B6W 38 B6W H13 H13 H 0 1 N N N 89.209 60.775 10.681 -0.086 1.616 -0.569 H13 B6W 39 B6W H14 H14 H 0 1 N N N 87.299 57.826 9.075 -2.935 1.944 1.526 H14 B6W 40 B6W H15 H15 H 0 1 N N N 88.966 58.460 9.283 -2.553 2.060 -0.209 H15 B6W 41 B6W H16 H16 H 0 1 N N N 88.230 58.783 6.972 -3.504 -0.201 -0.569 H16 B6W 42 B6W H17 H17 H 0 1 N N N 88.390 60.374 7.791 -3.887 -0.317 1.165 H17 B6W 43 B6W H18 H18 H 0 1 N N N 85.872 59.023 7.014 -5.063 2.041 0.150 H18 B6W 44 B6W H3 H3 H 0 1 N N N 85.850 63.117 12.039 2.515 1.888 0.417 H3 B6W 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 B6W CL C11 SING N N 1 B6W N1 C9 SING N N 2 B6W N1 C10 SING N N 3 B6W C11 C10 SING N N 4 B6W C9 C8 SING N N 5 B6W C10 O1 DOUB N N 6 B6W C8 N SING N N 7 B6W N N2 SING Y N 8 B6W N C7 SING Y N 9 B6W N2 C12 DOUB Y N 10 B6W C7 C6 DOUB Y N 11 B6W C12 C6 SING Y N 12 B6W C6 C5 SING N N 13 B6W N4 C15 TRIP N N 14 B6W N3 C5 SING N N 15 B6W N3 C13 SING N N 16 B6W C15 C14 SING N N 17 B6W C3 C2 SING N N 18 B6W C5 C1 DOUB N N 19 B6W C13 C14 DOUB Y N 20 B6W C13 N6 SING Y N 21 B6W C14 C16 SING Y N 22 B6W C1 C2 SING N N 23 B6W C1 C SING N N 24 B6W C2 C4 SING N N 25 B6W N6 C SING N N 26 B6W N6 N5 SING Y N 27 B6W C O DOUB N N 28 B6W C16 N5 DOUB Y N 29 B6W C16 H1 SING N N 30 B6W C12 H2 SING N N 31 B6W C11 H4 SING N N 32 B6W C11 H5 SING N N 33 B6W C2 H6 SING N N 34 B6W C3 H7 SING N N 35 B6W C3 H8 SING N N 36 B6W C3 H9 SING N N 37 B6W C4 H10 SING N N 38 B6W C4 H11 SING N N 39 B6W C4 H12 SING N N 40 B6W C7 H13 SING N N 41 B6W C8 H14 SING N N 42 B6W C8 H15 SING N N 43 B6W C9 H16 SING N N 44 B6W C9 H17 SING N N 45 B6W N1 H18 SING N N 46 B6W N3 H3 SING N N 47 # 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 B6W InChI InChI 1.03 "InChI=1S/C17H18ClN7O2/c1-10(2)14-15(23-16-11(6-19)7-22-25(16)17(14)27)12-8-21-24(9-12)4-3-20-13(26)5-18/h7-10,23H,3-5H2,1-2H3,(H,20,26)" B6W InChIKey InChI 1.03 TUVMHEGGYLIJHD-UHFFFAOYSA-N B6W SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(CCNC(=O)CCl)c3" B6W SMILES CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(CCNC(=O)CCl)c3" B6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCNC(=O)CCl" B6W SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCNC(=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 B6W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B6W "Create component" 2017-09-20 EBI B6W "Other modification" 2017-09-25 EBI B6W "Initial release" 2018-05-02 RCSB #