data_DT9 # _chem_comp.id DT9 _chem_comp.name "(1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-08 _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 286.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DT9 _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 3PO6 _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 DT9 CAA CAA C 0 1 N N N -3.463 4.738 9.531 4.482 2.451 0.237 CAA DT9 1 DT9 CAB CAB C 0 1 N N N -7.315 7.213 12.057 3.433 -3.062 0.312 CAB DT9 2 DT9 CAC CAC C 0 1 N N N -5.602 4.200 16.121 -1.047 -1.561 -1.804 CAC DT9 3 DT9 NAD NAD N 0 1 N N N -5.357 -0.601 16.218 -4.489 -0.616 -0.517 NAD DT9 4 DT9 OAE OAE O 0 1 N N N -5.181 1.428 17.796 -3.786 1.304 0.865 OAE DT9 5 DT9 OAF OAF O 0 1 N N N -7.363 1.211 16.833 -3.102 -1.018 1.485 OAF DT9 6 DT9 CAG CAG C 0 1 Y N N -4.589 3.302 11.601 1.980 1.471 -0.069 CAG DT9 7 DT9 CAH CAH C 0 1 Y N N -6.363 4.799 13.135 1.465 -1.239 -0.039 CAH DT9 8 DT9 CAI CAI C 0 1 N N N -4.167 1.636 13.414 -0.405 2.048 -0.406 CAI DT9 9 DT9 CAJ CAJ C 0 1 N N N -4.192 1.642 14.947 -1.646 1.432 -1.050 CAJ DT9 10 DT9 OAK OAK O 0 1 N N N -4.878 4.863 9.783 4.293 1.035 0.266 OAK DT9 11 DT9 OAL OAL O 0 1 N N N -6.597 6.324 11.208 3.777 -1.676 0.306 OAL DT9 12 DT9 CAM CAM C 0 1 Y N N -4.885 2.885 12.895 0.678 1.015 -0.233 CAM DT9 13 DT9 CAN CAN C 0 1 Y N N -5.170 4.452 11.066 3.021 0.579 0.109 CAN DT9 14 DT9 CAO CAO C 0 1 Y N N -6.053 5.218 11.825 2.762 -0.788 0.127 CAO DT9 15 DT9 CAP CAP C 0 1 Y N N -5.772 3.650 13.667 0.424 -0.339 -0.224 CAP DT9 16 DT9 CAQ CAQ C 0 1 N N S -6.125 3.208 15.095 -0.962 -0.901 -0.426 CAQ DT9 17 DT9 NAR NAR N 0 1 N N N -5.623 1.820 15.295 -1.951 0.179 -0.340 NAR DT9 18 DT9 SAS SAS S 0 1 N N N -5.913 0.981 16.614 -3.353 -0.004 0.521 SAS DT9 19 DT9 HAA HAA H 0 1 N N N -3.242 5.068 8.505 4.147 2.843 -0.724 HAA DT9 20 DT9 HAAA HAAA H 0 0 N N N -2.907 5.363 10.245 3.905 2.911 1.038 HAAA DT9 21 DT9 HAAB HAAB H 0 0 N N N -3.161 3.687 9.651 5.539 2.679 0.373 HAAB DT9 22 DT9 HAB HAB H 0 1 N N N -7.703 8.054 11.464 2.976 -3.328 -0.642 HAB DT9 23 DT9 HABA HABA H 0 0 N N N -8.154 6.676 12.524 4.332 -3.659 0.463 HABA DT9 24 DT9 HABB HABB H 0 0 N N N -6.643 7.595 12.839 2.727 -3.258 1.119 HABB DT9 25 DT9 HAC HAC H 0 1 N N N -5.869 3.858 17.132 -0.315 -2.367 -1.867 HAC DT9 26 DT9 HACA HACA H 0 0 N N N -4.508 4.273 16.036 -2.048 -1.968 -1.950 HACA DT9 27 DT9 HACB HACB H 0 0 N N N -6.051 5.188 15.938 -0.839 -0.820 -2.576 HACB DT9 28 DT9 HNAD HNAD H 0 0 N N N -5.843 -0.933 15.410 -4.256 -0.794 -1.441 HNAD DT9 29 DT9 HNAA HNAA H 0 0 N N N -4.376 -0.571 16.028 -5.388 -0.796 -0.200 HNAA DT9 30 DT9 HAG HAG H 0 1 N N N -3.899 2.727 11.002 2.181 2.532 -0.084 HAG DT9 31 DT9 HAH HAH H 0 1 N N N -7.061 5.369 13.730 1.260 -2.299 -0.024 HAH DT9 32 DT9 HAI HAI H 0 1 N N N -3.125 1.637 13.062 -0.034 2.853 -1.040 HAI DT9 33 DT9 HAIA HAIA H 0 0 N N N -4.677 0.736 13.041 -0.672 2.454 0.569 HAIA DT9 34 DT9 HAJ HAJ H 0 1 N N N -3.799 0.699 15.354 -2.487 2.120 -0.961 HAJ DT9 35 DT9 HAJA HAJA H 0 0 N N N -3.580 2.462 15.351 -1.450 1.222 -2.102 HAJA DT9 36 DT9 HAQ HAQ H 0 1 N N N -7.215 3.198 15.239 -1.168 -1.643 0.345 HAQ DT9 37 # 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 DT9 CAA OAK SING N N 1 DT9 CAB OAL SING N N 2 DT9 CAC CAQ SING N N 3 DT9 NAD SAS SING N N 4 DT9 OAE SAS DOUB N N 5 DT9 OAF SAS DOUB N N 6 DT9 CAG CAM DOUB Y N 7 DT9 CAG CAN SING Y N 8 DT9 CAH CAO SING Y N 9 DT9 CAH CAP DOUB Y N 10 DT9 CAI CAJ SING N N 11 DT9 CAI CAM SING N N 12 DT9 CAJ NAR SING N N 13 DT9 OAK CAN SING N N 14 DT9 OAL CAO SING N N 15 DT9 CAM CAP SING Y N 16 DT9 CAN CAO DOUB Y N 17 DT9 CAP CAQ SING N N 18 DT9 CAQ NAR SING N N 19 DT9 NAR SAS SING N N 20 DT9 CAA HAA SING N N 21 DT9 CAA HAAA SING N N 22 DT9 CAA HAAB SING N N 23 DT9 CAB HAB SING N N 24 DT9 CAB HABA SING N N 25 DT9 CAB HABB SING N N 26 DT9 CAC HAC SING N N 27 DT9 CAC HACA SING N N 28 DT9 CAC HACB SING N N 29 DT9 NAD HNAD SING N N 30 DT9 NAD HNAA SING N N 31 DT9 CAG HAG SING N N 32 DT9 CAH HAH SING N N 33 DT9 CAI HAI SING N N 34 DT9 CAI HAIA SING N N 35 DT9 CAJ HAJ SING N N 36 DT9 CAJ HAJA SING N N 37 DT9 CAQ HAQ SING N N 38 # 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 DT9 SMILES ACDLabs 12.01 "O=S(=O)(N)N2C(c1c(cc(OC)c(OC)c1)CC2)C" DT9 SMILES_CANONICAL CACTVS 3.370 "COc1cc2CCN([C@@H](C)c2cc1OC)[S](N)(=O)=O" DT9 SMILES CACTVS 3.370 "COc1cc2CCN([CH](C)c2cc1OC)[S](N)(=O)=O" DT9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]1c2cc(c(cc2CC[N@]1S(=O)(=O)N)OC)OC" DT9 SMILES "OpenEye OEToolkits" 1.7.0 "CC1c2cc(c(cc2CCN1S(=O)(=O)N)OC)OC" DT9 InChI InChI 1.03 "InChI=1S/C12H18N2O4S/c1-8-10-7-12(18-3)11(17-2)6-9(10)4-5-14(8)19(13,15)16/h6-8H,4-5H2,1-3H3,(H2,13,15,16)/t8-/m0/s1" DT9 InChIKey InChI 1.03 GUJQIHRSATWPQA-QMMMGPOBSA-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 DT9 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide" DT9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1S,2R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DT9 "Create component" 2010-12-08 PDBJ DT9 "Modify aromatic_flag" 2011-06-04 RCSB DT9 "Modify descriptor" 2011-06-04 RCSB #