data_RW3 # _chem_comp.id RW3 _chem_comp.name "N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H28 N10 O 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 564.664 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RW3 _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 2WXJ _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 RW3 CAA CAA C 0 1 N N N -3.722 -35.771 23.566 1.936 2.452 0.552 CAA RW3 1 RW3 CAB CAB C 0 1 N N N -2.767 -35.952 24.710 0.928 3.446 -0.029 CAB RW3 2 RW3 NAI NAI N 0 1 N N N -1.414 -35.851 24.241 1.643 4.626 -0.536 NAI RW3 3 RW3 CAJ CAJ C 0 1 N N N -0.510 -36.057 25.354 0.702 5.638 -1.034 CAJ RW3 4 RW3 CAQ CAQ C 0 1 N N N -1.177 -34.516 23.789 2.608 4.246 -1.577 CAQ RW3 5 RW3 CAP CAP C 0 1 N N N -2.040 -34.187 22.613 3.616 3.251 -0.996 CAP RW3 6 RW3 NAH NAH N 0 1 N N N -3.398 -34.586 22.812 2.901 2.072 -0.489 NAH RW3 7 RW3 CAG CAG C 0 1 Y N N -4.290 -33.866 22.123 3.789 1.116 -0.019 CAG RW3 8 RW3 NAF NAF N 0 1 Y N N -3.915 -33.589 20.898 4.474 1.360 1.080 NAF RW3 9 RW3 CAE CAE C 0 1 Y N N -4.640 -32.867 20.058 5.341 0.466 1.569 CAE RW3 10 RW3 CAD CAD C 0 1 Y N N -4.215 -32.592 18.775 6.068 0.732 2.742 CAD RW3 11 RW3 CAC CAC C 0 1 Y N N -4.965 -31.821 17.922 6.944 -0.196 3.219 CAC RW3 12 RW3 CAK CAK C 0 1 Y N N -6.158 -31.328 18.347 7.133 -1.409 2.562 CAK RW3 13 RW3 CAL CAL C 0 1 Y N N -6.580 -31.605 19.615 6.446 -1.701 1.422 CAL RW3 14 RW3 CAM CAM C 0 1 Y N N -5.824 -32.367 20.471 5.535 -0.768 0.903 CAM RW3 15 RW3 CAN CAN C 0 1 Y N N -6.240 -32.640 21.734 4.805 -1.035 -0.273 CAN RW3 16 RW3 CAO CAO C 0 1 Y N N -5.476 -33.390 22.604 3.933 -0.089 -0.721 CAO RW3 17 RW3 CAR CAR C 0 1 N N N -6.049 -33.588 23.998 3.128 -0.335 -1.971 CAR RW3 18 RW3 NAV NAV N 0 1 Y N N -6.652 -32.323 24.446 1.819 -0.885 -1.609 NAV RW3 19 RW3 NBA NBA N 0 1 Y N N -7.804 -32.044 24.251 0.647 -0.139 -1.446 NBA RW3 20 RW3 C6 C6 C 0 1 Y N N -6.064 -31.356 25.050 1.553 -2.203 -1.385 C6 RW3 21 RW3 N1 N1 N 0 1 Y N N -4.841 -31.196 25.462 2.281 -3.319 -1.410 N1 RW3 22 RW3 C2 C2 C 0 1 Y N N -4.473 -30.113 26.063 1.732 -4.484 -1.142 C2 RW3 23 RW3 N3 N3 N 0 1 Y N N -5.287 -29.149 26.281 0.453 -4.617 -0.839 N3 RW3 24 RW3 C4 C4 C 0 1 Y N N -6.518 -29.233 25.904 -0.354 -3.562 -0.789 C4 RW3 25 RW3 NAZ NAZ N 0 1 N N N -7.236 -28.213 26.189 -1.691 -3.708 -0.471 NAZ RW3 26 RW3 C5 C5 C 0 1 Y N N -6.977 -30.376 25.263 0.186 -2.296 -1.067 C5 RW3 27 RW3 CBB CBB C 0 1 Y N N -8.131 -30.870 24.683 -0.346 -0.934 -1.122 CBB RW3 28 RW3 CBD CBD C 0 1 Y N N -9.426 -30.363 24.589 -1.747 -0.528 -0.863 CBD RW3 29 RW3 CBC CBC C 0 1 Y N N -10.278 -30.648 23.540 -2.445 -1.071 0.209 CBC RW3 30 RW3 CBE CBE C 0 1 Y N N -9.945 -29.613 25.582 -2.371 0.409 -1.693 CBE RW3 31 RW3 CBH CBH C 0 1 Y N N -11.217 -29.140 25.524 -3.656 0.789 -1.463 CBH RW3 32 RW3 CBG CBG C 0 1 Y N N -12.044 -29.403 24.493 -4.388 0.248 -0.384 CBG RW3 33 RW3 NBO NBO N 0 1 Y N N -13.285 -29.013 24.342 -5.656 0.508 -0.012 NBO RW3 34 RW3 CBF CBF C 0 1 Y N N -11.581 -30.166 23.463 -3.759 -0.687 0.448 CBF RW3 35 RW3 SBJ SBJ S 0 1 Y N N -12.839 -30.280 22.417 -4.902 -1.177 1.696 SBJ RW3 36 RW3 CBN CBN C 0 1 Y N N -13.852 -29.425 23.253 -6.123 -0.110 1.017 CBN RW3 37 RW3 NBM NBM N 0 1 N N N -15.074 -29.110 22.945 -7.403 0.049 1.521 NBM RW3 38 RW3 CBL CBL C 0 1 N N N -15.492 -29.589 21.822 -8.261 0.901 0.926 CBL RW3 39 RW3 CBK CBK C 0 1 N N N -16.886 -29.246 21.386 -9.654 1.074 1.474 CBK RW3 40 RW3 OBI OBI O 0 1 N N N -14.774 -30.294 21.176 -7.912 1.528 -0.052 OBI RW3 41 RW3 HAA1 HAA1 H 0 0 N N N -3.658 -36.647 22.903 2.464 2.915 1.386 HAA1 RW3 42 RW3 HAA2 HAA2 H 0 0 N N N -4.740 -35.666 23.969 1.410 1.564 0.902 HAA2 RW3 43 RW3 HAB1 HAB1 H 0 0 N N N -2.950 -35.171 25.463 0.381 2.974 -0.845 HAB1 RW3 44 RW3 HAB2 HAB2 H 0 0 N N N -2.922 -36.946 25.156 0.229 3.752 0.750 HAB2 RW3 45 RW3 HAJ1 HAJ1 H 0 0 N N N 0.524 -36.109 24.982 0.043 5.950 -0.224 HAJ1 RW3 46 RW3 HAJ2 HAJ2 H 0 0 N N N -0.603 -35.220 26.062 1.258 6.500 -1.403 HAJ2 RW3 47 RW3 HAJ3 HAJ3 H 0 0 N N N -0.764 -36.998 25.863 0.108 5.215 -1.844 HAJ3 RW3 48 RW3 HAQ1 HAQ1 H 0 0 N N N -1.405 -33.816 24.606 2.080 3.783 -2.411 HAQ1 RW3 49 RW3 HAQ2 HAQ2 H 0 0 N N N -0.123 -34.430 23.486 3.134 5.134 -1.927 HAQ2 RW3 50 RW3 HAP1 HAP1 H 0 0 N N N -2.014 -33.099 22.453 4.315 2.946 -1.774 HAP1 RW3 51 RW3 HAP2 HAP2 H 0 0 N N N -1.650 -34.734 21.742 4.163 3.723 -0.180 HAP2 RW3 52 RW3 HAD HAD H 0 1 N N N -3.272 -32.992 18.434 5.933 1.668 3.264 HAD RW3 53 RW3 HAC HAC H 0 1 N N N -4.611 -31.609 16.924 7.500 0.013 4.121 HAC RW3 54 RW3 HAK HAK H 0 1 N N N -6.765 -30.724 17.689 7.834 -2.127 2.960 HAK RW3 55 RW3 HAL HAL H 0 1 N N N -7.529 -31.216 19.952 6.602 -2.645 0.921 HAL RW3 56 RW3 HAN HAN H 0 1 N N N -7.195 -32.260 22.067 4.931 -1.967 -0.804 HAN RW3 57 RW3 HAR1 HAR1 H 0 0 N N N -6.815 -34.377 23.975 2.992 0.604 -2.506 HAR1 RW3 58 RW3 HAR2 HAR2 H 0 0 N N N -5.249 -33.887 24.692 3.656 -1.044 -2.609 HAR2 RW3 59 RW3 H2 H2 H 0 1 N N N -3.448 -30.018 26.391 2.352 -5.368 -1.171 H2 RW3 60 RW3 HAZ1 HAZ1 H 0 0 N N N -7.423 -28.201 27.171 -2.009 -4.537 -0.082 HAZ1 RW3 61 RW3 HAZ2 HAZ2 H 0 0 N N N -6.747 -27.379 25.932 -2.311 -2.981 -0.638 HAZ2 RW3 62 RW3 HBC HBC H 0 1 N N N -9.915 -31.276 22.740 -1.967 -1.793 0.855 HBC RW3 63 RW3 HBE HBE H 0 1 N N N -9.335 -29.383 26.443 -1.828 0.835 -2.523 HBE RW3 64 RW3 HBH HBH H 0 1 N N N -11.580 -28.529 26.337 -4.123 1.515 -2.114 HBH RW3 65 RW3 HBM HBM H 0 1 N N N -15.647 -28.540 23.533 -7.682 -0.453 2.303 HBM RW3 66 RW3 HBK1 HBK1 H 0 0 N N N -17.537 -29.162 22.269 -9.783 0.434 2.347 HBK1 RW3 67 RW3 HBK2 HBK2 H 0 0 N N N -16.876 -28.288 20.846 -9.804 2.115 1.762 HBK2 RW3 68 RW3 HBK3 HBK3 H 0 0 N N N -17.268 -30.037 20.723 -10.382 0.799 0.711 HBK3 RW3 69 # 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 RW3 CAA CAB SING N N 1 RW3 CAA NAH SING N N 2 RW3 CAB NAI SING N N 3 RW3 NAI CAJ SING N N 4 RW3 NAI CAQ SING N N 5 RW3 CAQ CAP SING N N 6 RW3 CAP NAH SING N N 7 RW3 NAH CAG SING N N 8 RW3 CAG NAF SING Y N 9 RW3 CAG CAO DOUB Y N 10 RW3 NAF CAE DOUB Y N 11 RW3 CAE CAD SING Y N 12 RW3 CAE CAM SING Y N 13 RW3 CAD CAC DOUB Y N 14 RW3 CAC CAK SING Y N 15 RW3 CAK CAL DOUB Y N 16 RW3 CAL CAM SING Y N 17 RW3 CAM CAN DOUB Y N 18 RW3 CAN CAO SING Y N 19 RW3 CAO CAR SING N N 20 RW3 CAR NAV SING N N 21 RW3 NAV NBA SING Y N 22 RW3 NAV C6 SING Y N 23 RW3 NBA CBB DOUB Y N 24 RW3 C6 N1 SING Y N 25 RW3 C6 C5 DOUB Y N 26 RW3 N1 C2 DOUB Y N 27 RW3 C2 N3 SING Y N 28 RW3 N3 C4 DOUB Y N 29 RW3 C4 NAZ SING N N 30 RW3 C4 C5 SING Y N 31 RW3 C5 CBB SING Y N 32 RW3 CBB CBD SING Y N 33 RW3 CBD CBC SING Y N 34 RW3 CBD CBE DOUB Y N 35 RW3 CBC CBF DOUB Y N 36 RW3 CBE CBH SING Y N 37 RW3 CBH CBG DOUB Y N 38 RW3 CBG NBO SING Y N 39 RW3 CBG CBF SING Y N 40 RW3 NBO CBN DOUB Y N 41 RW3 CBF SBJ SING Y N 42 RW3 SBJ CBN SING Y N 43 RW3 CBN NBM SING N N 44 RW3 NBM CBL SING N N 45 RW3 CBL CBK SING N N 46 RW3 CBL OBI DOUB N N 47 RW3 CAA HAA1 SING N N 48 RW3 CAA HAA2 SING N N 49 RW3 CAB HAB1 SING N N 50 RW3 CAB HAB2 SING N N 51 RW3 CAJ HAJ1 SING N N 52 RW3 CAJ HAJ2 SING N N 53 RW3 CAJ HAJ3 SING N N 54 RW3 CAQ HAQ1 SING N N 55 RW3 CAQ HAQ2 SING N N 56 RW3 CAP HAP1 SING N N 57 RW3 CAP HAP2 SING N N 58 RW3 CAD HAD SING N N 59 RW3 CAC HAC SING N N 60 RW3 CAK HAK SING N N 61 RW3 CAL HAL SING N N 62 RW3 CAN HAN SING N N 63 RW3 CAR HAR1 SING N N 64 RW3 CAR HAR2 SING N N 65 RW3 C2 H2 SING N N 66 RW3 NAZ HAZ1 SING N N 67 RW3 NAZ HAZ2 SING N N 68 RW3 CBC HBC SING N N 69 RW3 CBE HBE SING N N 70 RW3 CBH HBH SING N N 71 RW3 NBM HBM SING N N 72 RW3 CBK HBK1 SING N N 73 RW3 CBK HBK2 SING N N 74 RW3 CBK HBK3 SING N N 75 # 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 RW3 SMILES ACDLabs 10.04 "O=C(Nc1nc2ccc(cc2s1)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc6N5CCN(C)CC5)C" RW3 SMILES_CANONICAL CACTVS 3.352 "CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(NC(C)=O)sc6c5)c7c(N)ncnc47" RW3 SMILES CACTVS 3.352 "CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(NC(C)=O)sc6c5)c7c(N)ncnc47" RW3 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(=O)Nc1nc2ccc(cc2s1)c3c4c(ncnc4n(n3)Cc5cc6ccccc6nc5N7CCN(CC7)C)N" RW3 SMILES "OpenEye OEToolkits" 1.6.1 "CC(=O)Nc1nc2ccc(cc2s1)c3c4c(ncnc4n(n3)Cc5cc6ccccc6nc5N7CCN(CC7)C)N" RW3 InChI InChI 1.03 "InChI=1S/C29H28N10OS/c1-17(40)33-29-35-22-8-7-19(14-23(22)41-29)25-24-26(30)31-16-32-28(24)39(36-25)15-20-13-18-5-3-4-6-21(18)34-27(20)38-11-9-37(2)10-12-38/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,30,31,32)(H,33,35,40)" RW3 InChIKey InChI 1.03 PROYLAOFEKHQGS-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 RW3 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide" RW3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[4,5-e]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]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 RW3 "Create component" 2009-11-09 EBI RW3 "Modify aromatic_flag" 2011-06-04 RCSB RW3 "Modify descriptor" 2011-06-04 RCSB #