data_3W6 # _chem_comp.id 3W6 _chem_comp.name 4-propoxybenzenesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-24 _chem_comp.pdbx_modified_date 2015-04-17 _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 215.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3W6 _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 4RUY _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 3W6 CAN CAN C 0 1 N N N -1.978 8.000 14.490 -6.019 1.041 0.024 CAN 3W6 1 3W6 CAM CAM C 0 1 N N N -2.074 7.225 13.197 -5.090 -0.175 0.042 CAM 3W6 2 3W6 CAL CAL C 0 1 N N N -2.405 5.791 13.512 -3.634 0.295 0.007 CAL 3W6 3 3W6 OAH OAH O 0 1 N N N -3.756 5.730 13.894 -2.766 -0.840 0.023 OAH 3W6 4 3W6 CAD CAD C 0 1 Y N N -4.180 4.568 14.513 -1.430 -0.595 -0.004 CAD 3W6 5 3W6 CAC CAC C 0 1 Y N N -5.613 4.594 14.948 -0.963 0.711 -0.040 CAC 3W6 6 3W6 CAB CAB C 0 1 Y N N -6.121 3.529 15.577 0.396 0.957 -0.067 CAB 3W6 7 3W6 CAA CAA C 0 1 Y N N -5.252 2.328 15.824 1.291 -0.097 -0.059 CAA 3W6 8 3W6 SAG SAG S 0 1 N N N -5.938 0.962 16.687 3.024 0.220 -0.094 SAG 3W6 9 3W6 OAI OAI O 0 1 N N N -5.424 1.092 18.036 3.635 -0.949 -0.624 OAI 3W6 10 3W6 OAJ OAJ O 0 1 N N N -7.386 1.070 16.619 3.184 1.509 -0.669 OAJ 3W6 11 3W6 NAK NAK N 0 1 N N N -5.391 -0.398 16.005 3.532 0.342 1.477 NAK 3W6 12 3W6 CAF CAF C 0 1 Y N N -3.959 2.314 15.440 0.828 -1.400 -0.023 CAF 3W6 13 3W6 CAE CAE C 0 1 Y N N -3.384 3.504 14.735 -0.530 -1.651 0.010 CAE 3W6 14 3W6 HAQ HAQ H 0 1 N N N -1.736 9.051 14.271 -7.056 0.706 0.049 HAQ 3W6 15 3W6 HAP HAP H 0 1 N N N -2.940 7.948 15.021 -5.817 1.664 0.895 HAP 3W6 16 3W6 HAR HAR H 0 1 N N N -1.188 7.565 15.120 -5.845 1.617 -0.884 HAR 3W6 17 3W6 HAN HAN H 0 1 N N N -1.112 7.274 12.665 -5.263 -0.752 0.950 HAN 3W6 18 3W6 HAO HAO H 0 1 N N N -2.865 7.656 12.566 -5.291 -0.799 -0.829 HAO 3W6 19 3W6 HAL HAL H 0 1 N N N -2.240 5.166 12.622 -3.461 0.872 -0.901 HAL 3W6 20 3W6 HAM HAM H 0 1 N N N -1.768 5.433 14.334 -3.433 0.919 0.878 HAM 3W6 21 3W6 HAC HAC H 0 1 N N N -6.228 5.461 14.756 -1.662 1.534 -0.047 HAC 3W6 22 3W6 HAB HAB H 0 1 N N N -7.150 3.532 15.906 0.760 1.973 -0.095 HAB 3W6 23 3W6 HAS HAS H 0 1 N N N -5.772 -1.189 16.484 2.895 0.239 2.202 HAS 3W6 24 3W6 HAK HAK H 0 1 N N N -5.669 -0.425 15.045 4.466 0.517 1.673 HAK 3W6 25 3W6 HAF HAF H 0 1 N N N -3.342 1.450 15.640 1.529 -2.221 -0.016 HAF 3W6 26 3W6 HAE HAE H 0 1 N N N -2.354 3.509 14.412 -0.891 -2.668 0.042 HAE 3W6 27 # 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 3W6 CAM CAL SING N N 1 3W6 CAM CAN SING N N 2 3W6 CAL OAH SING N N 3 3W6 OAH CAD SING N N 4 3W6 CAD CAE DOUB Y N 5 3W6 CAD CAC SING Y N 6 3W6 CAE CAF SING Y N 7 3W6 CAC CAB DOUB Y N 8 3W6 CAF CAA DOUB Y N 9 3W6 CAB CAA SING Y N 10 3W6 CAA SAG SING N N 11 3W6 NAK SAG SING N N 12 3W6 OAJ SAG DOUB N N 13 3W6 SAG OAI DOUB N N 14 3W6 CAN HAQ SING N N 15 3W6 CAN HAP SING N N 16 3W6 CAN HAR SING N N 17 3W6 CAM HAN SING N N 18 3W6 CAM HAO SING N N 19 3W6 CAL HAL SING N N 20 3W6 CAL HAM SING N N 21 3W6 CAC HAC SING N N 22 3W6 CAB HAB SING N N 23 3W6 NAK HAS SING N N 24 3W6 NAK HAK SING N N 25 3W6 CAF HAF SING N N 26 3W6 CAE HAE SING N N 27 # 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 3W6 SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(OCCC)cc1" 3W6 InChI InChI 1.03 "InChI=1S/C9H13NO3S/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h3-6H,2,7H2,1H3,(H2,10,11,12)" 3W6 InChIKey InChI 1.03 GWLVKQMJYAXAFM-UHFFFAOYSA-N 3W6 SMILES_CANONICAL CACTVS 3.385 "CCCOc1ccc(cc1)[S](N)(=O)=O" 3W6 SMILES CACTVS 3.385 "CCCOc1ccc(cc1)[S](N)(=O)=O" 3W6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCOc1ccc(cc1)S(=O)(=O)N" 3W6 SMILES "OpenEye OEToolkits" 1.7.6 "CCCOc1ccc(cc1)S(=O)(=O)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 3W6 "SYSTEMATIC NAME" ACDLabs 12.01 4-propoxybenzenesulfonamide 3W6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-propoxybenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3W6 "Create component" 2014-11-24 RCSB 3W6 "Initial release" 2015-04-22 RCSB #