data_AXB # _chem_comp.id AXB _chem_comp.name ;N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H21 N5 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-10 _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 539.583 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AXB _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 3DPE _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 AXB N1 N1 N 0 1 N N N 13.706 -0.088 2.659 7.421 0.271 -2.736 N1 AXB 1 AXB CAZ CAZ C 0 1 N N N 12.961 0.886 3.171 7.960 -0.494 -1.732 CAZ AXB 2 AXB CBF CBF C 0 1 N N N 13.121 2.405 3.260 9.299 -1.020 -1.430 CBF AXB 3 AXB OAD OAD O 0 1 N N N 14.009 3.212 2.999 10.389 -0.959 -1.967 OAD AXB 4 AXB CBG CBG C 0 1 N N N 11.739 2.447 3.909 8.770 -1.658 -0.200 CBG AXB 5 AXB OAE OAE O 0 1 N N N 10.976 3.317 4.322 9.217 -2.337 0.705 OAE AXB 6 AXB CBD CBD C 0 1 N N N 11.740 0.917 3.842 7.463 -1.092 -0.565 CBD AXB 7 AXB N2 N2 N 0 1 N N N 10.911 -0.027 4.276 6.222 -1.133 0.018 N2 AXB 8 AXB CAM CAM C 0 1 N N N 10.202 0.223 5.542 5.991 -1.858 1.278 CAM AXB 9 AXB CAK CAK C 0 1 N N N 8.874 -0.536 5.594 5.593 -0.836 2.342 CAK AXB 10 AXB CAP CAP C 0 1 N N N 11.111 -1.389 3.755 5.072 -0.451 -0.586 CAP AXB 11 AXB CAY CAY C 0 1 Y N N 10.150 -2.386 4.404 4.299 0.282 0.481 CAY AXB 12 AXB CAJ CAJ C 0 1 Y N N 10.337 -3.730 4.108 3.316 1.173 0.072 CAJ AXB 13 AXB CAX CAX C 0 1 Y N N 9.114 -2.006 5.249 4.533 0.097 1.819 CAX AXB 14 AXB CAI CAI C 0 1 Y N N 8.273 -2.974 5.789 3.775 0.797 2.749 CAI AXB 15 AXB CAH CAH C 0 1 Y N N 8.462 -4.319 5.491 2.794 1.675 2.338 CAH AXB 16 AXB CAW CAW C 0 1 Y N N 9.498 -4.697 4.646 2.568 1.866 1.002 CAW AXB 17 AXB CAO CAO C 0 1 N N N 9.745 -6.161 4.279 1.504 2.832 0.549 CAO AXB 18 AXB N3 N3 N 0 1 N N N 8.666 -7.019 4.787 0.228 2.125 0.415 N3 AXB 19 AXB CAV CAV C 0 1 N N N 7.447 -7.032 4.256 -0.874 2.792 0.019 CAV AXB 20 AXB OAB OAB O 0 1 N N N 7.083 -6.333 3.312 -0.809 3.981 -0.228 OAB AXB 21 AXB CBB CBB C 0 1 N N N 6.493 -8.010 4.942 -2.163 2.078 -0.117 CBB AXB 22 AXB N4 N4 N 0 1 N N N 6.978 -8.817 5.893 -2.207 0.802 0.153 N4 AXB 23 AXB CBH CBH C 0 1 Y N N 6.189 -9.695 6.523 -3.342 0.088 0.053 CBH AXB 24 AXB SAU SAU S 0 1 Y N N 6.551 -10.823 7.755 -3.666 -1.612 0.351 SAU AXB 25 AXB CBA CBA C 0 1 Y N N 4.977 -11.475 7.915 -5.366 -1.421 -0.078 CBA AXB 26 AXB CAQ CAQ C 0 1 N N N 4.563 -12.597 8.869 -6.336 -2.593 -0.052 CAQ AXB 27 AXB SBK SBK S 0 1 N N N 2.743 -12.695 8.987 -8.035 -1.957 -0.015 SBK AXB 28 AXB OAF OAF O 0 1 N N N 2.333 -14.069 9.428 -8.918 -2.981 -0.452 OAF AXB 29 AXB OAG OAG O 0 1 N N N 2.239 -11.666 9.955 -8.262 -1.326 1.238 OAG AXB 30 AXB CAN CAN C 0 1 N N N 2.138 -12.337 7.300 -7.932 -0.680 -1.307 CAN AXB 31 AXB CAL CAL C 0 1 N N N 2.656 -10.973 6.843 -6.984 0.412 -0.830 CAL AXB 32 AXB CBC CBC C 0 1 Y N N 4.170 -10.794 7.000 -5.637 -0.158 -0.410 CBC AXB 33 AXB CBI CBI C 0 1 Y N N 4.831 -9.826 6.236 -4.516 0.709 -0.348 CBI AXB 34 AXB CBE CBE C 0 1 N N N 4.313 -8.994 5.249 -4.456 2.155 -0.652 CBE AXB 35 AXB OAC OAC O 0 1 N N N 3.121 -9.041 4.947 -5.449 2.763 -1.011 OAC AXB 36 AXB N5 N5 N 0 1 N N N 5.141 -8.078 4.591 -3.268 2.780 -0.516 N5 AXB 37 AXB HN1 HN1 H 0 1 N N N 13.893 0.106 1.696 7.983 0.584 -3.461 HN1 AXB 38 AXB HN1A HN1A H 0 0 N N N 14.569 -0.146 3.161 6.478 0.495 -2.721 HN1A AXB 39 AXB HAM HAM H 0 1 N N N 10.836 -0.111 6.377 5.188 -2.583 1.145 HAM AXB 40 AXB HAMA HAMA H 0 0 N N N 9.991 1.300 5.616 6.905 -2.370 1.582 HAMA AXB 41 AXB HAK HAK H 0 1 N N N 8.448 -0.461 6.606 5.209 -1.361 3.217 HAK AXB 42 AXB HAKA HAKA H 0 0 N N N 8.173 -0.099 4.868 6.471 -0.257 2.629 HAKA AXB 43 AXB HAP HAP H 0 1 N N N 10.934 -1.382 2.669 5.424 0.261 -1.333 HAP AXB 44 AXB HAPA HAPA H 0 0 N N N 12.140 -1.700 3.987 4.424 -1.186 -1.064 HAPA AXB 45 AXB HAJ HAJ H 0 1 N N N 11.143 -4.026 3.453 3.135 1.324 -0.982 HAJ AXB 46 AXB HAI HAI H 0 1 N N N 7.467 -2.678 6.445 3.955 0.652 3.804 HAI AXB 47 AXB HAH HAH H 0 1 N N N 7.807 -5.066 5.914 2.209 2.214 3.068 HAH AXB 48 AXB HAO HAO H 0 1 N N N 9.789 -6.253 3.184 1.401 3.631 1.284 HAO AXB 49 AXB HAOA HAOA H 0 0 N N N 10.694 -6.482 4.734 1.786 3.258 -0.414 HAOA AXB 50 AXB HN3 HN3 H 0 1 N N N 8.856 -7.618 5.565 0.176 1.176 0.611 HN3 AXB 51 AXB HAQ HAQ H 0 1 N N N 4.952 -13.554 8.491 -6.195 -3.203 -0.944 HAQ AXB 52 AXB HAQA HAQA H 0 0 N N N 4.975 -12.387 9.867 -6.154 -3.197 0.837 HAQA AXB 53 AXB HAN HAN H 0 1 N N N 2.499 -13.114 6.610 -7.550 -1.121 -2.227 HAN AXB 54 AXB HANA HANA H 0 0 N N N 1.038 -12.326 7.303 -8.921 -0.257 -1.483 HANA AXB 55 AXB HAL HAL H 0 1 N N N 2.409 -10.856 5.777 -6.832 1.128 -1.637 HAL AXB 56 AXB HALA HALA H 0 0 N N N 2.177 -10.218 7.483 -7.433 0.926 0.020 HALA AXB 57 AXB HN5 HN5 H 0 1 N N N 4.771 -7.480 3.880 -3.196 3.729 -0.704 HN5 AXB 58 # 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 AXB N1 CAZ SING N N 1 AXB CAZ CBF SING N N 2 AXB CAZ CBD DOUB N N 3 AXB CBF OAD DOUB N N 4 AXB CBF CBG SING N N 5 AXB CBG OAE DOUB N N 6 AXB CBG CBD SING N N 7 AXB CBD N2 SING N N 8 AXB N2 CAM SING N N 9 AXB N2 CAP SING N N 10 AXB CAM CAK SING N N 11 AXB CAK CAX SING N N 12 AXB CAP CAY SING N N 13 AXB CAY CAJ DOUB Y N 14 AXB CAY CAX SING Y N 15 AXB CAJ CAW SING Y N 16 AXB CAX CAI DOUB Y N 17 AXB CAI CAH SING Y N 18 AXB CAH CAW DOUB Y N 19 AXB CAW CAO SING N N 20 AXB CAO N3 SING N N 21 AXB N3 CAV SING N N 22 AXB CAV OAB DOUB N N 23 AXB CAV CBB SING N N 24 AXB CBB N4 DOUB N N 25 AXB CBB N5 SING N N 26 AXB N4 CBH SING N N 27 AXB CBH SAU SING Y N 28 AXB CBH CBI DOUB Y N 29 AXB SAU CBA SING Y N 30 AXB CBA CAQ SING N N 31 AXB CBA CBC DOUB Y N 32 AXB CAQ SBK SING N N 33 AXB SBK OAF DOUB N N 34 AXB SBK OAG DOUB N N 35 AXB SBK CAN SING N N 36 AXB CAN CAL SING N N 37 AXB CAL CBC SING N N 38 AXB CBC CBI SING Y N 39 AXB CBI CBE SING N N 40 AXB CBE OAC DOUB N N 41 AXB CBE N5 SING N N 42 AXB N1 HN1 SING N N 43 AXB N1 HN1A SING N N 44 AXB CAM HAM SING N N 45 AXB CAM HAMA SING N N 46 AXB CAK HAK SING N N 47 AXB CAK HAKA SING N N 48 AXB CAP HAP SING N N 49 AXB CAP HAPA SING N N 50 AXB CAJ HAJ SING N N 51 AXB CAI HAI SING N N 52 AXB CAH HAH SING N N 53 AXB CAO HAO SING N N 54 AXB CAO HAOA SING N N 55 AXB N3 HN3 SING N N 56 AXB CAQ HAQ SING N N 57 AXB CAQ HAQA SING N N 58 AXB CAN HAN SING N N 59 AXB CAN HANA SING N N 60 AXB CAL HAL SING N N 61 AXB CAL HALA SING N N 62 AXB N5 HN5 SING N N 63 # 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 AXB SMILES ACDLabs 10.04 "O=C1C(N)=C(C1=O)N3CCc2ccc(cc2C3)CNC(=O)C5=Nc4sc6c(c4C(=O)N5)CCS(=O)(=O)C6" AXB SMILES_CANONICAL CACTVS 3.341 "NC1=C(N2CCc3ccc(CNC(=O)C4=Nc5sc6C[S](=O)(=O)CCc6c5C(=O)N4)cc3C2)C(=O)C1=O" AXB SMILES CACTVS 3.341 "NC1=C(N2CCc3ccc(CNC(=O)C4=Nc5sc6C[S](=O)(=O)CCc6c5C(=O)N4)cc3C2)C(=O)C1=O" AXB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CS(=O)(=O)CC5)C(=O)N3)C[N@@](CC2)C6=C(C(=O)C6=O)N" AXB SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CS(=O)(=O)CC5)C(=O)N3)CN(CC2)C6=C(C(=O)C6=O)N" AXB InChI InChI 1.03 "InChI=1S/C24H21N5O6S2/c25-17-18(20(31)19(17)30)29-5-3-12-2-1-11(7-13(12)9-29)8-26-23(33)21-27-22(32)16-14-4-6-37(34,35)10-15(14)36-24(16)28-21/h1-2,7H,3-6,8-10,25H2,(H,26,33)(H,27,28,32)" AXB InChIKey InChI 1.03 QHDIXGPUTSAIJX-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 AXB "SYSTEMATIC NAME" ACDLabs 10.04 ;N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AXB "Create component" 2008-07-10 PDBJ AXB "Modify aromatic_flag" 2011-06-04 RCSB AXB "Modify descriptor" 2011-06-04 RCSB #