data_7Z0 # _chem_comp.id 7Z0 _chem_comp.name "N-[2,4-bis(fluoranyl)-3-[2-(3-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]phenyl]-3-bromanyl-benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H13 Br F2 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-21 _chem_comp.pdbx_modified_date 2017-12-22 _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 519.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7Z0 _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 5X5O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7Z0 CAA C1 C 0 1 N N N 15.267 1.934 2.282 9.534 0.198 2.142 CAA 7Z0 1 7Z0 OAU O1 O 0 1 N N N 14.587 1.839 3.536 8.196 0.005 1.680 OAU 7Z0 2 7Z0 CBC C2 C 0 1 Y N N 13.230 1.916 3.405 7.820 0.698 0.572 CBC 7Z0 3 7Z0 CBE C3 C 0 1 Y N N 12.324 2.005 4.368 6.507 0.653 -0.071 CBE 7Z0 4 7Z0 CAP C4 C 0 1 Y N N 12.419 2.042 5.704 5.319 -0.032 0.192 CAP 7Z0 5 7Z0 NAR N1 N 0 1 Y N N 12.602 1.943 2.224 8.563 1.528 -0.108 NAR 7Z0 6 7Z0 NAT N2 N 0 1 Y N N 11.364 2.041 2.413 7.839 2.050 -1.183 NAT 7Z0 7 7Z0 CBD C5 C 0 1 Y N N 11.144 2.091 3.730 6.575 1.526 -1.177 CBD 7Z0 8 7Z0 NAQ N3 N 0 1 Y N N 10.001 2.191 4.412 5.517 1.691 -1.964 NAQ 7Z0 9 7Z0 CAN C6 C 0 1 Y N N 10.023 2.211 5.793 4.386 1.061 -1.747 CAN 7Z0 10 7Z0 CAW C7 C 0 1 Y N N 11.252 2.143 6.455 4.238 0.182 -0.665 CAW 7Z0 11 7Z0 CAG C8 C 0 1 N N N 11.152 2.190 7.920 2.994 -0.494 -0.445 CAG 7Z0 12 7Z0 CAH C9 C 0 1 N N N 11.019 2.229 9.100 1.975 -1.047 -0.265 CAH 7Z0 13 7Z0 CBB C10 C 0 1 Y N N 10.860 2.281 10.562 0.731 -1.723 -0.045 CBB 7Z0 14 7Z0 CAY C11 C 0 1 Y N N 10.955 3.506 11.211 -0.348 -1.505 -0.906 CAY 7Z0 15 7Z0 FAE F1 F 0 1 N N N 11.167 4.529 10.556 -0.222 -0.657 -1.950 FAE 7Z0 16 7Z0 CAX C12 C 0 1 Y N N 10.641 1.129 11.312 0.593 -2.608 1.030 CAX 7Z0 17 7Z0 FAD F2 F 0 1 N N N 10.554 -0.090 10.685 1.633 -2.828 1.864 FAD 7Z0 18 7Z0 CAL C13 C 0 1 Y N N 10.495 1.215 12.690 -0.609 -3.257 1.238 CAL 7Z0 19 7Z0 CAM C14 C 0 1 Y N N 10.582 2.458 13.335 -1.677 -3.036 0.388 CAM 7Z0 20 7Z0 CBA C15 C 0 1 Y N N 10.815 3.607 12.585 -1.549 -2.164 -0.685 CBA 7Z0 21 7Z0 NAS N4 N 0 1 N N N 10.934 4.858 13.071 -2.633 -1.949 -1.545 NAS 7Z0 22 7Z0 SBF S1 S 0 1 N N N 10.739 5.142 14.652 -4.176 -1.935 -0.944 SBF 7Z0 23 7Z0 OAB O2 O 0 1 N N N 11.125 6.585 14.931 -5.023 -1.556 -2.020 OAB 7Z0 24 7Z0 OAC O3 O 0 1 N N N 11.610 4.234 15.482 -4.336 -3.147 -0.220 OAC 7Z0 25 7Z0 CAZ C16 C 0 1 Y N N 9.037 4.994 15.149 -4.263 -0.633 0.240 CAZ 7Z0 26 7Z0 CAO C17 C 0 1 Y N N 8.688 4.555 16.418 -4.626 0.640 -0.158 CAO 7Z0 27 7Z0 CAV C18 C 0 1 Y N N 7.352 4.471 16.796 -4.694 1.662 0.772 CAV 7Z0 28 7Z0 BR BR1 BR 0 0 N N N 6.930 3.866 18.506 -5.192 3.403 0.228 BR 7Z0 29 7Z0 CAJ C19 C 0 1 Y N N 6.331 4.839 15.926 -4.399 1.409 2.100 CAJ 7Z0 30 7Z0 CAI C20 C 0 1 Y N N 6.686 5.291 14.664 -4.036 0.136 2.497 CAI 7Z0 31 7Z0 CAK C21 C 0 1 Y N N 8.024 5.375 14.287 -3.974 -0.886 1.568 CAK 7Z0 32 7Z0 H1 H1 H 0 1 N N N 16.352 1.866 2.447 9.703 -0.411 3.030 H1 7Z0 33 7Z0 H2 H2 H 0 1 N N N 14.944 1.112 1.627 10.235 -0.097 1.361 H2 7Z0 34 7Z0 H3 H3 H 0 1 N N N 15.028 2.897 1.807 9.686 1.249 2.388 H3 7Z0 35 7Z0 H4 H4 H 0 1 N N N 13.383 1.994 6.189 5.239 -0.706 1.032 H4 7Z0 36 7Z0 H6 H6 H 0 1 N N N 9.103 2.278 6.354 3.552 1.227 -2.412 H6 7Z0 37 7Z0 H7 H7 H 0 1 N N N 10.314 0.321 13.268 -0.714 -3.941 2.068 H7 7Z0 38 7Z0 H8 H8 H 0 1 N N N 10.469 2.523 14.407 -2.613 -3.548 0.556 H8 7Z0 39 7Z0 H9 H9 H 0 1 N N N 11.853 5.172 12.834 -2.481 -1.808 -2.492 H9 7Z0 40 7Z0 H10 H10 H 0 1 N N N 9.461 4.276 17.119 -4.856 0.836 -1.194 H10 7Z0 41 7Z0 H11 H11 H 0 1 N N N 5.295 4.775 16.224 -4.452 2.207 2.826 H11 7Z0 42 7Z0 H12 H12 H 0 1 N N N 5.916 5.581 13.965 -3.806 -0.061 3.533 H12 7Z0 43 7Z0 H13 H13 H 0 1 N N N 8.276 5.744 13.304 -3.691 -1.881 1.879 H13 7Z0 44 7Z0 H5 H5 H 0 1 N N N 10.663 2.076 1.700 8.178 2.688 -1.831 H5 7Z0 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 7Z0 NAR NAT SING Y N 1 7Z0 NAR CBC DOUB Y N 2 7Z0 CAA OAU SING N N 3 7Z0 NAT CBD SING Y N 4 7Z0 CBC OAU SING N N 5 7Z0 CBC CBE SING Y N 6 7Z0 CBD CBE SING Y N 7 7Z0 CBD NAQ DOUB Y N 8 7Z0 CBE CAP DOUB Y N 9 7Z0 NAQ CAN SING Y N 10 7Z0 CAP CAW SING Y N 11 7Z0 CAN CAW DOUB Y N 12 7Z0 CAW CAG SING N N 13 7Z0 CAG CAH TRIP N N 14 7Z0 CAH CBB SING N N 15 7Z0 FAE CAY SING N N 16 7Z0 CBB CAY DOUB Y N 17 7Z0 CBB CAX SING Y N 18 7Z0 FAD CAX SING N N 19 7Z0 CAY CBA SING Y N 20 7Z0 CAX CAL DOUB Y N 21 7Z0 CBA NAS SING N N 22 7Z0 CBA CAM DOUB Y N 23 7Z0 CAL CAM SING Y N 24 7Z0 NAS SBF SING N N 25 7Z0 CAK CAI DOUB Y N 26 7Z0 CAK CAZ SING Y N 27 7Z0 SBF OAB DOUB N N 28 7Z0 SBF CAZ SING N N 29 7Z0 SBF OAC DOUB N N 30 7Z0 CAI CAJ SING Y N 31 7Z0 CAZ CAO DOUB Y N 32 7Z0 CAJ CAV DOUB Y N 33 7Z0 CAO CAV SING Y N 34 7Z0 CAV BR SING N N 35 7Z0 CAA H1 SING N N 36 7Z0 CAA H2 SING N N 37 7Z0 CAA H3 SING N N 38 7Z0 CAP H4 SING N N 39 7Z0 CAN H6 SING N N 40 7Z0 CAL H7 SING N N 41 7Z0 CAM H8 SING N N 42 7Z0 NAS H9 SING N N 43 7Z0 CAO H10 SING N N 44 7Z0 CAJ H11 SING N N 45 7Z0 CAI H12 SING N N 46 7Z0 CAK H13 SING N N 47 7Z0 NAT H5 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 7Z0 InChI InChI 1.03 "InChI=1S/C21H13BrF2N4O3S/c1-31-21-16-9-12(11-25-20(16)26-27-21)5-6-15-17(23)7-8-18(19(15)24)28-32(29,30)14-4-2-3-13(22)10-14/h2-4,7-11,28H,1H3,(H,25,26,27)" 7Z0 InChIKey InChI 1.03 PJGQKTLXZJMPIM-UHFFFAOYSA-N 7Z0 SMILES_CANONICAL CACTVS 3.385 "COc1n[nH]c2ncc(cc12)C#Cc3c(F)ccc(N[S](=O)(=O)c4cccc(Br)c4)c3F" 7Z0 SMILES CACTVS 3.385 "COc1n[nH]c2ncc(cc12)C#Cc3c(F)ccc(N[S](=O)(=O)c4cccc(Br)c4)c3F" 7Z0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1c2cc(cnc2[nH]n1)C#Cc3c(ccc(c3F)NS(=O)(=O)c4cccc(c4)Br)F" 7Z0 SMILES "OpenEye OEToolkits" 2.0.6 "COc1c2cc(cnc2[nH]n1)C#Cc3c(ccc(c3F)NS(=O)(=O)c4cccc(c4)Br)F" # 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 7Z0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2,4-bis(fluoranyl)-3-[2-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]phenyl]-3-bromanyl-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7Z0 "Create component" 2017-02-21 PDBJ 7Z0 "Initial release" 2017-12-27 RCSB #