data_RW4 # _chem_comp.id RW4 _chem_comp.name "3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 N10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 522.627 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RW4 _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 2WXK _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 RW4 CAA CAA C 0 1 N N N 13.522 -1.613 23.158 -3.993 -1.193 -1.299 CAA RW4 1 RW4 CAB CAB C 0 1 N N N 14.027 -0.882 24.447 -4.178 -2.711 -1.354 CAB RW4 2 RW4 NAI NAI N 0 1 N N N 15.546 -1.044 24.429 -5.221 -3.110 -0.398 NAI RW4 3 RW4 CAJ CAJ C 0 1 N N N 16.040 -0.625 23.045 -6.526 -2.553 -0.780 CAJ RW4 4 RW4 CAQ CAQ C 0 1 N N N 15.952 -2.512 24.713 -4.858 -2.713 0.969 CAQ RW4 5 RW4 CAP CAP C 0 1 N N N 15.548 -3.388 23.503 -4.673 -1.195 1.024 CAP RW4 6 RW4 NAH NAH N 0 1 N N N 14.198 -2.973 22.989 -3.630 -0.796 0.069 NAH RW4 7 RW4 CAG CAG C 0 1 Y N N 13.505 -3.913 22.223 -3.384 0.567 0.142 CAG RW4 8 RW4 NAF NAF N 0 1 Y N N 13.207 -3.535 20.943 -3.996 1.377 -0.698 NAF RW4 9 RW4 CAE CAE C 0 1 Y N N 12.555 -4.394 20.125 -3.789 2.698 -0.663 CAE RW4 10 RW4 CAD CAD C 0 1 Y N N 12.256 -3.955 18.817 -4.444 3.557 -1.561 CAD RW4 11 RW4 CAC CAC C 0 1 Y N N 11.561 -4.842 17.965 -4.216 4.898 -1.504 CAC RW4 12 RW4 CAK CAK C 0 1 Y N N 11.171 -6.144 18.442 -3.338 5.437 -0.566 CAK RW4 13 RW4 CAL CAL C 0 1 Y N N 11.460 -6.573 19.763 -2.684 4.635 0.320 CAL RW4 14 RW4 CAM CAM C 0 1 Y N N 12.168 -5.688 20.601 -2.897 3.248 0.290 CAM RW4 15 RW4 CAN CAN C 0 1 Y N N 12.465 -6.083 21.913 -2.239 2.387 1.191 CAN RW4 16 RW4 CAO CAO C 0 1 Y N N 13.146 -5.183 22.738 -2.495 1.051 1.111 CAO RW4 17 RW4 CAR CAR C 0 1 N N N 13.436 -5.639 24.158 -1.818 0.095 2.059 CAR RW4 18 RW4 NAV NAV N 0 1 Y N N 12.178 -6.335 24.562 -0.557 -0.366 1.471 NAV RW4 19 RW4 NBA NBA N 0 1 Y N N 11.984 -7.560 24.380 0.686 0.254 1.637 NBA RW4 20 RW4 C6 C6 C 0 1 Y N N 11.099 -5.741 25.130 -0.413 -1.468 0.682 C6 RW4 21 RW4 N1 N1 N 0 1 Y N N 10.820 -4.480 25.492 -1.246 -2.400 0.219 N1 RW4 22 RW4 C2 C2 C 0 1 Y N N 9.627 -4.194 26.047 -0.804 -3.375 -0.545 C2 RW4 23 RW4 N3 N3 N 0 1 Y N N 8.678 -5.114 26.254 0.465 -3.487 -0.896 N3 RW4 24 RW4 C4 C4 C 0 1 Y N N 8.936 -6.404 25.922 1.371 -2.606 -0.485 C4 RW4 25 RW4 NAZ NAZ N 0 1 N N N 7.992 -7.327 26.119 2.697 -2.729 -0.855 NAZ RW4 26 RW4 C5 C5 C 0 1 Y N N 10.153 -6.732 25.345 0.948 -1.547 0.335 C5 RW4 27 RW4 CBB CBB C 0 1 Y N N 10.741 -7.865 24.844 1.607 -0.411 0.979 CBB RW4 28 RW4 CBD CBD C 0 1 Y N N 10.156 -9.114 24.828 3.048 -0.074 0.906 CBD RW4 29 RW4 CBC CBC C 0 1 Y N N 10.506 -9.974 23.786 3.716 -0.127 -0.312 CBC RW4 30 RW4 CBF CBF C 0 1 Y N N 9.962 -11.232 23.764 5.068 0.190 -0.377 CBF RW4 31 RW4 SBI SBI S 0 1 Y N N 10.189 -12.535 22.646 6.187 0.222 -1.737 SBI RW4 32 RW4 CBK CBK C 0 1 Y N N 9.089 -13.592 23.484 7.490 0.727 -0.671 CBK RW4 33 RW4 NBJ NBJ N 0 1 N N N 8.802 -14.832 23.087 8.787 0.972 -1.073 NBJ RW4 34 RW4 NBL NBL N 0 1 Y N N 8.586 -12.968 24.571 7.062 0.837 0.540 NBL RW4 35 RW4 CBG CBG C 0 1 Y N N 9.040 -11.686 24.754 5.764 0.563 0.778 CBG RW4 36 RW4 CBH CBH C 0 1 Y N N 8.700 -10.810 25.790 5.064 0.609 2.004 CBH RW4 37 RW4 CBE CBE C 0 1 Y N N 9.269 -9.522 25.825 3.741 0.303 2.060 CBE RW4 38 RW4 HAA1 HAA1 H 0 0 N N N 12.435 -1.764 23.237 -3.200 -0.898 -1.986 HAA1 RW4 39 RW4 HAA2 HAA2 H 0 0 N N N 13.770 -0.991 22.286 -4.924 -0.703 -1.585 HAA2 RW4 40 RW4 HAB1 HAB1 H 0 0 N N N 13.745 0.181 24.432 -4.476 -3.005 -2.361 HAB1 RW4 41 RW4 HAB2 HAB2 H 0 0 N N N 13.581 -1.305 25.359 -3.240 -3.202 -1.094 HAB2 RW4 42 RW4 HAJ1 HAJ1 H 0 0 N N N 15.182 -0.524 22.364 -6.801 -2.917 -1.770 HAJ1 RW4 43 RW4 HAJ2 HAJ2 H 0 0 N N N 16.564 0.339 23.119 -7.279 -2.863 -0.056 HAJ2 RW4 44 RW4 HAJ3 HAJ3 H 0 0 N N N 16.729 -1.388 22.655 -6.465 -1.465 -0.797 HAJ3 RW4 45 RW4 HAQ1 HAQ1 H 0 0 N N N 17.040 -2.572 24.866 -5.651 -3.008 1.656 HAQ1 RW4 46 RW4 HAQ2 HAQ2 H 0 0 N N N 15.441 -2.871 25.619 -3.928 -3.204 1.255 HAQ2 RW4 47 RW4 HAP1 HAP1 H 0 0 N N N 16.293 -3.266 22.703 -5.611 -0.705 0.765 HAP1 RW4 48 RW4 HAP2 HAP2 H 0 0 N N N 15.504 -4.440 23.820 -4.375 -0.901 2.031 HAP2 RW4 49 RW4 HAD HAD H 0 1 N N N 12.549 -2.972 18.478 -5.127 3.155 -2.295 HAD RW4 50 RW4 HAC HAC H 0 1 N N N 11.322 -4.544 16.955 -4.722 5.554 -2.196 HAC RW4 51 RW4 HAK HAK H 0 1 N N N 10.644 -6.812 17.776 -3.174 6.504 -0.541 HAK RW4 52 RW4 HAL HAL H 0 1 N N N 11.148 -7.545 20.115 -2.006 5.064 1.043 HAL RW4 53 RW4 HAN HAN H 0 1 N N N 12.175 -7.058 22.277 -1.554 2.777 1.930 HAN RW4 54 RW4 HAR1 HAR1 H 0 0 N N N 14.302 -6.316 24.196 -1.614 0.601 3.003 HAR1 RW4 55 RW4 HAR2 HAR2 H 0 0 N N N 13.698 -4.807 24.828 -2.469 -0.761 2.239 HAR2 RW4 56 RW4 H2 H2 H 0 1 N N N 9.427 -3.174 26.339 -1.508 -4.113 -0.901 H2 RW4 57 RW4 HAZ1 HAZ1 H 0 0 N N N 7.949 -7.558 27.091 2.950 -3.354 -1.553 HAZ1 RW4 58 RW4 HAZ2 HAZ2 H 0 0 N N N 7.107 -6.967 25.822 3.375 -2.191 -0.417 HAZ2 RW4 59 RW4 HBC HBC H 0 1 N N N 11.191 -9.655 23.014 3.185 -0.414 -1.208 HBC RW4 60 RW4 HBE HBE H 0 1 N N N 9.017 -8.846 26.629 3.221 0.349 3.005 HBE RW4 61 RW4 HBJ1 HBJ1 H 0 0 N N N 8.730 -14.855 22.090 9.033 0.868 -2.006 HBJ1 RW4 62 RW4 HBJ2 HBJ2 H 0 0 N N N 9.528 -15.453 23.383 9.452 1.248 -0.424 HBJ2 RW4 63 RW4 HBH HBH H 0 1 N N N 8.006 -11.119 26.558 5.585 0.894 2.906 HBH RW4 64 # 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 RW4 CAA CAB SING N N 1 RW4 CAA NAH SING N N 2 RW4 CAB NAI SING N N 3 RW4 NAI CAJ SING N N 4 RW4 NAI CAQ SING N N 5 RW4 CAQ CAP SING N N 6 RW4 CAP NAH SING N N 7 RW4 NAH CAG SING N N 8 RW4 CAG NAF SING Y N 9 RW4 CAG CAO DOUB Y N 10 RW4 NAF CAE DOUB Y N 11 RW4 CAE CAD SING Y N 12 RW4 CAE CAM SING Y N 13 RW4 CAD CAC DOUB Y N 14 RW4 CAC CAK SING Y N 15 RW4 CAK CAL DOUB Y N 16 RW4 CAL CAM SING Y N 17 RW4 CAM CAN DOUB Y N 18 RW4 CAN CAO SING Y N 19 RW4 CAO CAR SING N N 20 RW4 CAR NAV SING N N 21 RW4 NAV NBA SING Y N 22 RW4 NAV C6 SING Y N 23 RW4 NBA CBB DOUB Y N 24 RW4 C6 N1 SING Y N 25 RW4 C6 C5 DOUB Y N 26 RW4 N1 C2 DOUB Y N 27 RW4 C2 N3 SING Y N 28 RW4 N3 C4 DOUB Y N 29 RW4 C4 NAZ SING N N 30 RW4 C4 C5 SING Y N 31 RW4 C5 CBB SING Y N 32 RW4 CBB CBD SING Y N 33 RW4 CBD CBC SING Y N 34 RW4 CBD CBE DOUB Y N 35 RW4 CBC CBF DOUB Y N 36 RW4 CBF SBI SING Y N 37 RW4 CBF CBG SING Y N 38 RW4 SBI CBK SING Y N 39 RW4 CBK NBJ SING N N 40 RW4 CBK NBL DOUB Y N 41 RW4 NBL CBG SING Y N 42 RW4 CBG CBH DOUB Y N 43 RW4 CBH CBE SING Y N 44 RW4 CAA HAA1 SING N N 45 RW4 CAA HAA2 SING N N 46 RW4 CAB HAB1 SING N N 47 RW4 CAB HAB2 SING N N 48 RW4 CAJ HAJ1 SING N N 49 RW4 CAJ HAJ2 SING N N 50 RW4 CAJ HAJ3 SING N N 51 RW4 CAQ HAQ1 SING N N 52 RW4 CAQ HAQ2 SING N N 53 RW4 CAP HAP1 SING N N 54 RW4 CAP HAP2 SING N N 55 RW4 CAD HAD SING N N 56 RW4 CAC HAC SING N N 57 RW4 CAK HAK SING N N 58 RW4 CAL HAL SING N N 59 RW4 CAN HAN SING N N 60 RW4 CAR HAR1 SING N N 61 RW4 CAR HAR2 SING N N 62 RW4 C2 H2 SING N N 63 RW4 NAZ HAZ1 SING N N 64 RW4 NAZ HAZ2 SING N N 65 RW4 CBC HBC SING N N 66 RW4 CBE HBE SING N N 67 RW4 NBJ HBJ1 SING N N 68 RW4 NBJ HBJ2 SING N N 69 RW4 CBH HBH SING N N 70 # 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 RW4 SMILES ACDLabs 10.04 "n1c2ccc(cc2sc1N)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc6N5CCN(C)CC5" RW4 SMILES_CANONICAL CACTVS 3.352 "CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47" RW4 SMILES CACTVS 3.352 "CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47" RW4 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN1CCN(CC1)c2c(cc3ccccc3n2)Cn4c5c(c(n4)c6ccc7c(c6)sc(n7)N)c(ncn5)N" RW4 SMILES "OpenEye OEToolkits" 1.6.1 "CN1CCN(CC1)c2c(cc3ccccc3n2)Cn4c5c(c(n4)c6ccc7c(c6)sc(n7)N)c(ncn5)N" RW4 InChI InChI 1.03 "InChI=1S/C27H26N10S/c1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31)" RW4 InChIKey InChI 1.03 UNSGOTITAWKECZ-UHFFFAOYSA-N # 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 RW4 "SYSTEMATIC NAME" ACDLabs 10.04 "3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine" RW4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-(2-amino-1,3-benzothiazol-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[4,5-e]pyrimidin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RW4 "Create component" 2009-11-09 EBI RW4 "Modify aromatic_flag" 2011-06-04 RCSB RW4 "Modify descriptor" 2011-06-04 RCSB #