data_3C2 # _chem_comp.id 3C2 _chem_comp.name "4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-25 _chem_comp.pdbx_modified_date 2014-11-14 _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 213.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3C2 _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 4U4X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 3C2 CAH C1 C 0 1 N N N -24.371 -18.947 18.001 0.017 -2.073 -0.051 CAH 3C2 1 3C2 NAJ N1 N 0 1 N N N -23.726 -18.471 16.771 -1.340 -1.655 -0.460 NAJ 3C2 2 3C2 SAN S1 S 0 1 N N N -23.456 -16.865 16.834 -1.794 -0.138 0.073 SAN 3C2 3 3C2 OAB O1 O 0 1 N N N -24.754 -16.149 16.929 -2.118 -0.264 1.451 OAB 3C2 4 3C2 OAC O2 O 0 1 N N N -22.590 -16.556 15.666 -2.684 0.393 -0.899 OAC 3C2 5 3C2 CAL C2 C 0 1 Y N N -22.594 -16.697 18.329 -0.301 0.810 -0.020 CAL 3C2 6 3C2 NAI N2 N 0 1 Y N N -21.846 -15.582 18.463 -0.346 2.107 0.209 NAI 3C2 7 3C2 CAE C3 C 0 1 Y N N -21.133 -15.386 19.649 0.736 2.860 0.170 CAE 3C2 8 3C2 CAD C4 C 0 1 Y N N -21.194 -16.324 20.656 1.969 2.302 -0.112 CAD 3C2 9 3C2 CAF C5 C 0 1 Y N N -21.967 -17.466 20.520 2.058 0.946 -0.366 CAF 3C2 10 3C2 CAK C6 C 0 1 Y N N -22.700 -17.690 19.341 0.891 0.172 -0.329 CAK 3C2 11 3C2 NAM N3 N 0 1 N N N -23.488 -18.788 19.175 0.998 -1.174 -0.644 NAM 3C2 12 3C2 CAG C7 C 0 1 N N N -23.607 -19.853 20.205 2.365 -1.661 -0.415 CAG 3C2 13 3C2 CAA C8 C 0 1 N N N -22.318 -20.686 20.246 2.684 -1.603 1.080 CAA 3C2 14 3C2 HAH1 H1 H 0 0 N N N -25.293 -18.370 18.167 0.098 -2.034 1.035 HAH1 3C2 15 3C2 HAH2 H2 H 0 0 N N N -24.621 -20.012 17.884 0.203 -3.091 -0.394 HAH2 3C2 16 3C2 HAJ1 H3 H 0 0 N N N -22.853 -18.945 16.656 -1.921 -2.216 -0.997 HAJ1 3C2 17 3C2 HAE1 H6 H 0 0 N N N -20.533 -14.497 19.776 0.658 3.920 0.361 HAE1 3C2 18 3C2 HAD1 H7 H 0 0 N N N -20.631 -16.167 21.564 2.854 2.920 -0.135 HAD1 3C2 19 3C2 HAF1 H8 H 0 0 N N N -22.007 -18.187 21.323 3.012 0.491 -0.588 HAF1 3C2 20 3C2 HAG1 H9 H 0 0 N N N -23.775 -19.391 21.189 2.447 -2.690 -0.764 HAG1 3C2 21 3C2 HAG2 H10 H 0 0 N N N -24.456 -20.507 19.957 3.070 -1.035 -0.962 HAG2 3C2 22 3C2 HAA1 H11 H 0 0 N N N -22.413 -21.472 21.010 2.602 -0.573 1.429 HAA1 3C2 23 3C2 HAA2 H12 H 0 0 N N N -22.149 -21.149 19.263 1.979 -2.229 1.627 HAA2 3C2 24 3C2 HAA3 H13 H 0 0 N N N -21.468 -20.034 20.495 3.698 -1.964 1.250 HAA3 3C2 25 # 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 3C2 CAH NAJ SING N N 1 3C2 CAH NAM SING N N 2 3C2 NAJ SAN SING N N 3 3C2 SAN OAB DOUB N N 4 3C2 SAN OAC DOUB N N 5 3C2 SAN CAL SING N N 6 3C2 CAL NAI DOUB Y N 7 3C2 CAL CAK SING Y N 8 3C2 NAI CAE SING Y N 9 3C2 CAE CAD DOUB Y N 10 3C2 CAD CAF SING Y N 11 3C2 CAF CAK DOUB Y N 12 3C2 CAK NAM SING N N 13 3C2 NAM CAG SING N N 14 3C2 CAG CAA SING N N 15 3C2 CAH HAH1 SING N N 16 3C2 CAH HAH2 SING N N 17 3C2 NAJ HAJ1 SING N N 18 3C2 CAE HAE1 SING N N 19 3C2 CAD HAD1 SING N N 20 3C2 CAF HAF1 SING N N 21 3C2 CAG HAG1 SING N N 22 3C2 CAG HAG2 SING N N 23 3C2 CAA HAA1 SING N N 24 3C2 CAA HAA2 SING N N 25 3C2 CAA HAA3 SING N N 26 # 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 3C2 SMILES ACDLabs 12.01 "O=S2(=O)c1ncccc1N(CN2)CC" 3C2 InChI InChI 1.03 "InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-7(11)4-3-5-9-8/h3-5,10H,2,6H2,1H3" 3C2 InChIKey InChI 1.03 YUNAWRDISADKIN-UHFFFAOYSA-N 3C2 SMILES_CANONICAL CACTVS 3.385 "CCN1CN[S](=O)(=O)c2ncccc12" 3C2 SMILES CACTVS 3.385 "CCN1CN[S](=O)(=O)c2ncccc12" 3C2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1CNS(=O)(=O)c2c1cccn2" 3C2 SMILES "OpenEye OEToolkits" 1.9.2 "CCN1CNS(=O)(=O)c2c1cccn2" # 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 3C2 "SYSTEMATIC NAME" ACDLabs 12.01 "4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide" 3C2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-ethyl-2,3-dihydropyrido[3,2-e][1,2,4]thiadiazine 1,1-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 3C2 "Create component" 2014-07-25 EBI 3C2 "Modify descriptor" 2014-09-05 RCSB 3C2 "Initial release" 2014-11-19 RCSB #