data_RXB # _chem_comp.id RXB _chem_comp.name "(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-13 _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 366.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RXB _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 3DEI _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 RXB OAE OAE O 0 1 N N N -51.473 12.646 -19.344 -5.798 -0.482 -0.772 OAE RXB 1 RXB CAW CAW C 0 1 N N N -50.328 13.154 -19.661 -4.771 -0.120 -0.233 CAW RXB 2 RXB NAP NAP N 0 1 N N N -49.235 13.018 -18.839 -4.840 0.561 0.922 NAP RXB 3 RXB CAV CAV C 0 1 N N N -47.997 13.538 -19.121 -3.750 0.994 1.578 CAV RXB 4 RXB OAD OAD O 0 1 N N N -47.016 13.387 -18.343 -3.875 1.605 2.619 OAD RXB 5 RXB CAY CAY C 0 1 Y N N -50.145 13.872 -20.851 -3.475 -0.444 -0.858 CAY RXB 6 RXB CAZ CAZ C 0 1 Y N N -48.868 14.425 -21.176 -2.281 -0.023 -0.231 CAZ RXB 7 RXB CAX CAX C 0 1 N N N -47.778 14.246 -20.281 -2.383 0.726 1.032 CAX RXB 8 RXB OAF OAF O 0 1 N N N -46.590 14.684 -20.433 -1.390 1.111 1.614 OAF RXB 9 RXB CAN CAN C 0 1 Y N N -51.268 14.009 -21.671 -3.407 -1.153 -2.049 CAN RXB 10 RXB CAJ CAJ C 0 1 Y N N -51.103 14.723 -22.834 -2.174 -1.444 -2.614 CAJ RXB 11 RXB CAM CAM C 0 1 Y N N -49.855 15.270 -23.184 -1.004 -1.036 -2.006 CAM RXB 12 RXB CAU CAU C 0 1 Y N N -48.714 15.143 -22.382 -1.044 -0.322 -0.810 CAU RXB 13 RXB NAO NAO N 0 1 N N N -47.513 15.702 -22.800 0.134 0.090 -0.199 NAO RXB 14 RXB CAS CAS C 0 1 N N N -46.438 14.905 -23.010 1.234 -0.687 -0.263 CAS RXB 15 RXB OAC OAC O 0 1 N N N -46.377 13.782 -22.497 1.220 -1.704 -0.924 OAC RXB 16 RXB CBA CBA C 0 1 N N S -45.188 15.274 -23.796 2.480 -0.292 0.486 CBA RXB 17 RXB OAQ OAQ O 0 1 N N N -45.451 16.175 -24.904 3.476 -1.341 0.356 OAQ RXB 18 RXB CAR CAR C 0 1 N N N -44.681 17.423 -25.242 3.468 -2.308 1.286 CAR RXB 19 RXB OAB OAB O 0 1 N N N -44.768 17.827 -26.421 2.657 -2.280 2.181 OAB RXB 20 RXB CAA CAA C 0 1 N N N -43.846 18.247 -24.269 4.473 -3.430 1.216 CAA RXB 21 RXB CAT CAT C 0 1 Y N N -44.130 15.523 -22.735 3.024 0.991 -0.085 CAT RXB 22 RXB CAL CAL C 0 1 Y N N -42.744 15.529 -23.035 2.776 2.192 0.553 CAL RXB 23 RXB CAI CAI C 0 1 Y N N -41.766 15.709 -22.030 3.275 3.370 0.029 CAI RXB 24 RXB CAG CAG C 0 1 Y N N -42.189 15.849 -20.699 4.023 3.347 -1.133 CAG RXB 25 RXB CAH CAH C 0 1 Y N N -43.564 15.819 -20.388 4.273 2.146 -1.771 CAH RXB 26 RXB CAK CAK C 0 1 Y N N -44.522 15.661 -21.390 3.777 0.968 -1.244 CAK RXB 27 RXB HNAP HNAP H 0 0 N N N -49.349 12.510 -17.985 -5.714 0.748 1.299 HNAP RXB 28 RXB HAN HAN H 0 1 N N N -52.220 13.575 -21.404 -4.315 -1.479 -2.535 HAN RXB 29 RXB HAJ HAJ H 0 1 N N N -51.948 14.867 -23.492 -2.129 -1.996 -3.540 HAJ RXB 30 RXB HAM HAM H 0 1 N N N -49.773 15.813 -24.114 -0.053 -1.271 -2.460 HAM RXB 31 RXB HNAO HNAO H 0 0 N N N -47.442 16.689 -22.945 0.166 0.936 0.275 HNAO RXB 32 RXB HBA HBA H 0 1 N N N -44.751 14.499 -24.442 2.241 -0.148 1.540 HBA RXB 33 RXB HAA HAA H 0 1 N N N -42.858 18.446 -24.710 5.367 -3.152 1.773 HAA RXB 34 RXB HAAA HAAA H 0 0 N N N -44.355 19.201 -24.066 4.040 -4.332 1.648 HAAA RXB 35 RXB HAAB HAAB H 0 0 N N N -43.722 17.689 -23.329 4.737 -3.616 0.175 HAAB RXB 36 RXB HAL HAL H 0 1 N N N -42.427 15.392 -24.058 2.192 2.210 1.461 HAL RXB 37 RXB HAI HAI H 0 1 N N N -40.716 15.738 -22.281 3.081 4.308 0.527 HAI RXB 38 RXB HAG HAG H 0 1 N N N -41.461 15.980 -19.912 4.413 4.267 -1.543 HAG RXB 39 RXB HAH HAH H 0 1 N N N -43.880 15.920 -19.360 4.857 2.128 -2.679 HAH RXB 40 RXB HAK HAK H 0 1 N N N -45.571 15.644 -21.132 3.975 0.029 -1.741 HAK RXB 41 # 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 RXB OAE CAW DOUB N N 1 RXB CAW NAP SING N N 2 RXB CAW CAY SING N N 3 RXB NAP CAV SING N N 4 RXB CAV OAD DOUB N N 5 RXB CAV CAX SING N N 6 RXB CAY CAZ DOUB Y N 7 RXB CAY CAN SING Y N 8 RXB CAZ CAX SING N N 9 RXB CAZ CAU SING Y N 10 RXB CAX OAF DOUB N N 11 RXB CAN CAJ DOUB Y N 12 RXB CAJ CAM SING Y N 13 RXB CAM CAU DOUB Y N 14 RXB CAU NAO SING N N 15 RXB NAO CAS SING N N 16 RXB CAS OAC DOUB N N 17 RXB CAS CBA SING N N 18 RXB CBA OAQ SING N N 19 RXB CBA CAT SING N N 20 RXB OAQ CAR SING N N 21 RXB CAR OAB DOUB N N 22 RXB CAR CAA SING N N 23 RXB CAT CAL DOUB Y N 24 RXB CAT CAK SING Y N 25 RXB CAL CAI SING Y N 26 RXB CAI CAG DOUB Y N 27 RXB CAG CAH SING Y N 28 RXB CAH CAK DOUB Y N 29 RXB NAP HNAP SING N N 30 RXB CAN HAN SING N N 31 RXB CAJ HAJ SING N N 32 RXB CAM HAM SING N N 33 RXB NAO HNAO SING N N 34 RXB CBA HBA SING N N 35 RXB CAA HAA SING N N 36 RXB CAA HAAA SING N N 37 RXB CAA HAAB SING N N 38 RXB CAL HAL SING N N 39 RXB CAI HAI SING N N 40 RXB CAG HAG SING N N 41 RXB CAH HAH SING N N 42 RXB CAK HAK SING N N 43 # 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 RXB SMILES ACDLabs 10.04 "O=C(OC(c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O)C" RXB SMILES_CANONICAL CACTVS 3.341 "CC(=O)O[C@H](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3ccccc3" RXB SMILES CACTVS 3.341 "CC(=O)O[CH](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3ccccc3" RXB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)O[C@@H](c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O" RXB SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)OC(c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O" RXB InChI InChI 1.03 "InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1" RXB InChIKey InChI 1.03 NKBDSMREMMRFSI-INIZCTEOSA-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 RXB "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate" RXB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RXB "Create component" 2008-06-13 PDBJ RXB "Modify aromatic_flag" 2011-06-04 RCSB RXB "Modify descriptor" 2011-06-04 RCSB #