data_RDT # _chem_comp.id RDT _chem_comp.name "(1R)-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 RDT _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 RDT CAA CAA C 0 1 N N N 16.114 -3.407 6.973 4.416 2.492 -0.263 CAA RDT 1 RDT CAB CAB C 0 1 N N N 14.492 -5.963 9.269 3.440 -3.034 -0.363 CAB RDT 2 RDT CAC CAC C 0 1 N N N 12.949 -3.571 13.399 -1.012 -1.612 1.865 CAC RDT 3 RDT NAD NAD N 0 1 N N N 10.026 0.257 13.749 -3.126 0.450 -1.945 NAD RDT 4 RDT OAE OAE O 0 1 N N N 10.074 -2.320 13.908 -4.320 0.838 0.179 OAE RDT 5 RDT OAF OAF O 0 1 N N N 11.521 -0.812 15.415 -3.618 -1.470 -0.475 OAF RDT 6 RDT CAG CAG C 0 1 Y N N 14.314 -1.321 9.320 1.934 1.475 0.088 CAG RDT 7 RDT CAH CAH C 0 1 Y N N 13.599 -3.762 10.350 1.455 -1.241 0.047 CAH RDT 8 RDT CAI CAI C 0 1 N N N 13.201 -0.061 11.113 -0.451 2.016 0.482 CAI RDT 9 RDT CAJ CAJ C 0 1 N N N 11.929 -0.233 11.890 -1.669 1.379 1.149 CAJ RDT 10 RDT OAK OAK O 0 1 N N N 15.442 -2.262 7.504 4.245 1.074 -0.300 OAK RDT 11 RDT OAL OAL O 0 1 N N N 14.741 -4.795 8.499 3.765 -1.643 -0.353 OAL RDT 12 RDT CAM CAM C 0 1 Y N N 13.570 -1.386 10.487 0.642 1.000 0.277 CAM RDT 13 RDT CAN CAN C 0 1 Y N N 14.700 -2.447 8.645 2.983 0.599 -0.120 CAN RDT 14 RDT CAO CAO C 0 1 Y N N 14.340 -3.681 9.160 2.742 -0.771 -0.143 CAO RDT 15 RDT CAP CAP C 0 1 Y N N 13.202 -2.601 11.027 0.406 -0.357 0.263 CAP RDT 16 RDT CAQ CAQ C 0 1 N N R 12.350 -2.611 12.345 -0.966 -0.940 0.491 CAQ RDT 17 RDT NAR NAR N 0 1 N N N 12.173 -1.234 12.923 -1.971 0.127 0.436 NAR RDT 18 RDT SAS SAS S 0 1 N N N 10.917 -1.063 14.034 -3.390 -0.070 -0.395 SAS RDT 19 RDT HAA HAA H 0 1 N N N 16.667 -3.121 6.066 3.815 2.951 -1.048 HAA RDT 20 RDT HAAA HAAA H 0 0 N N N 16.817 -3.799 7.722 4.096 2.871 0.707 HAAA RDT 21 RDT HAAB HAAB H 0 0 N N N 15.375 -4.182 6.722 5.466 2.736 -0.420 HAAB RDT 22 RDT HAB HAB H 0 1 N N N 14.826 -6.849 8.710 2.719 -3.233 -1.156 HAB RDT 23 RDT HABA HABA H 0 0 N N N 15.043 -5.900 10.219 4.343 -3.618 -0.540 HABA RDT 24 RDT HABB HABB H 0 0 N N N 13.414 -6.044 9.474 3.008 -3.314 0.598 HABB RDT 25 RDT HAC HAC H 0 1 N N N 12.328 -3.553 14.307 -0.797 -0.874 2.638 HAC RDT 26 RDT HACA HACA H 0 0 N N N 12.973 -4.593 12.992 -2.004 -2.033 2.030 HACA RDT 27 RDT HACB HACB H 0 0 N N N 13.972 -3.250 13.648 -0.268 -2.408 1.905 HACB RDT 28 RDT HNAD HNAD H 0 0 N N N 10.599 1.072 13.837 -2.254 0.788 -2.202 HNAD RDT 29 RDT HNAA HNAA H 0 0 N N N 9.650 0.212 12.823 -3.844 0.416 -2.597 HNAA RDT 30 RDT HAG HAG H 0 1 N N N 14.597 -0.354 8.932 2.120 2.539 0.099 HAG RDT 31 RDT HAH HAH H 0 1 N N N 13.332 -4.730 10.748 1.265 -2.304 0.029 HAH RDT 32 RDT HAI HAI H 0 1 N N N 13.056 0.694 10.326 -0.744 2.427 -0.484 HAI RDT 33 RDT HAIA HAIA H 0 0 N N N 14.006 0.268 11.787 -0.077 2.821 1.115 HAIA RDT 34 RDT HAJ HAJ H 0 1 N N N 11.636 0.722 12.351 -1.447 1.163 2.194 HAJ RDT 35 RDT HAJA HAJA H 0 0 N N N 11.121 -0.568 11.223 -2.521 2.055 1.084 HAJA RDT 36 RDT HAQ HAQ H 0 1 N N N 11.352 -2.981 12.067 -1.179 -1.679 -0.282 HAQ RDT 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 RDT CAA OAK SING N N 1 RDT CAB OAL SING N N 2 RDT CAC CAQ SING N N 3 RDT NAD SAS SING N N 4 RDT OAE SAS DOUB N N 5 RDT OAF SAS DOUB N N 6 RDT CAG CAM DOUB Y N 7 RDT CAG CAN SING Y N 8 RDT CAH CAO SING Y N 9 RDT CAH CAP DOUB Y N 10 RDT CAI CAJ SING N N 11 RDT CAI CAM SING N N 12 RDT CAJ NAR SING N N 13 RDT OAK CAN SING N N 14 RDT OAL CAO SING N N 15 RDT CAM CAP SING Y N 16 RDT CAN CAO DOUB Y N 17 RDT CAP CAQ SING N N 18 RDT CAQ NAR SING N N 19 RDT NAR SAS SING N N 20 RDT CAA HAA SING N N 21 RDT CAA HAAA SING N N 22 RDT CAA HAAB SING N N 23 RDT CAB HAB SING N N 24 RDT CAB HABA SING N N 25 RDT CAB HABB SING N N 26 RDT CAC HAC SING N N 27 RDT CAC HACA SING N N 28 RDT CAC HACB SING N N 29 RDT NAD HNAD SING N N 30 RDT NAD HNAA SING N N 31 RDT CAG HAG SING N N 32 RDT CAH HAH SING N N 33 RDT CAI HAI SING N N 34 RDT CAI HAIA SING N N 35 RDT CAJ HAJ SING N N 36 RDT CAJ HAJA SING N N 37 RDT 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 RDT SMILES ACDLabs 12.01 "O=S(=O)(N)N2C(c1c(cc(OC)c(OC)c1)CC2)C" RDT SMILES_CANONICAL CACTVS 3.370 "COc1cc2CCN([C@H](C)c2cc1OC)[S](N)(=O)=O" RDT SMILES CACTVS 3.370 "COc1cc2CCN([CH](C)c2cc1OC)[S](N)(=O)=O" RDT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H]1c2cc(c(cc2CC[N@]1S(=O)(=O)N)OC)OC" RDT SMILES "OpenEye OEToolkits" 1.7.0 "CC1c2cc(c(cc2CCN1S(=O)(=O)N)OC)OC" RDT 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-/m1/s1" RDT InChIKey InChI 1.03 GUJQIHRSATWPQA-MRVPVSSYSA-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 RDT "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide" RDT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1R,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 RDT "Create component" 2010-12-08 PDBJ RDT "Modify aromatic_flag" 2011-06-04 RCSB RDT "Modify descriptor" 2011-06-04 RCSB #