data_3G8 # _chem_comp.id 3G8 _chem_comp.name "7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 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 2014-08-14 _chem_comp.pdbx_modified_date 2015-01-30 _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 327.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3G8 _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 4W1W _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 3G8 CAA C1 C 0 1 N N N -13.763 -3.223 -25.781 5.936 -1.154 1.865 CAA 3G8 1 3G8 CAL C2 C 0 1 N N N -14.531 -4.286 -24.947 5.727 -0.828 0.385 CAL 3G8 2 3G8 NAW N1 N 0 1 N N N -14.756 -3.745 -23.590 4.667 0.174 0.250 NAW 3G8 3 3G8 CAM C3 C 0 1 N N N -15.875 -2.769 -23.487 5.002 1.600 0.265 CAM 3G8 4 3G8 CAB C4 C 0 1 N N N -17.186 -3.463 -23.113 5.278 2.074 -1.163 CAB 3G8 5 3G8 CAQ C5 C 0 1 Y N N -13.916 -4.018 -22.561 3.345 -0.228 0.108 CAQ 3G8 6 3G8 CAJ C6 C 0 1 Y N N -14.171 -3.527 -21.283 2.344 0.726 -0.019 CAJ 3G8 7 3G8 CAH C7 C 0 1 Y N N -12.748 -4.775 -22.748 3.032 -1.589 0.089 CAH 3G8 8 3G8 CAI C8 C 0 1 Y N N -11.870 -5.042 -21.682 1.742 -1.999 -0.062 CAI 3G8 9 3G8 CAU C9 C 0 1 Y N N -12.141 -4.542 -20.404 0.718 -1.049 -0.210 CAU 3G8 10 3G8 CAK C10 C 0 1 N N N -11.290 -4.807 -19.326 -0.621 -1.463 -0.405 CAK 3G8 11 3G8 CAV C11 C 0 1 Y N N -13.306 -3.791 -20.228 1.027 0.327 -0.165 CAV 3G8 12 3G8 OAN O1 O 0 1 N N N -13.586 -3.295 -18.994 0.039 1.251 -0.241 OAN 3G8 13 3G8 CAT C12 C 0 1 N N N -12.799 -3.560 -17.894 -1.074 0.885 -0.917 CAT 3G8 14 3G8 OAD O2 O 0 1 N N N -13.114 -3.090 -16.802 -1.656 1.672 -1.640 OAD 3G8 15 3G8 CAS C13 C 0 1 N N N -11.608 -4.320 -18.052 -1.560 -0.494 -0.744 CAS 3G8 16 3G8 CAP C14 C 0 1 N N N -10.823 -4.644 -16.910 -2.979 -0.836 -0.935 CAP 3G8 17 3G8 OAC O3 O 0 1 N N N -11.388 -4.991 -15.868 -3.313 -1.557 -1.859 OAC 3G8 18 3G8 CAR C15 C 0 1 Y N N -9.463 -4.643 -16.914 -3.990 -0.310 -0.014 CAR 3G8 19 3G8 SAO S1 S 0 1 Y N N -8.539 -5.311 -15.624 -3.688 0.834 1.287 SAO 3G8 20 3G8 CAF C16 C 0 1 Y N N -7.044 -4.911 -16.308 -5.333 0.828 1.738 CAF 3G8 21 3G8 CAE C17 C 0 1 Y N N -7.289 -4.276 -17.474 -6.043 0.013 0.948 CAE 3G8 22 3G8 CAG C18 C 0 1 Y N N -8.601 -4.132 -17.811 -5.321 -0.624 -0.032 CAG 3G8 23 3G8 H1 H1 H 0 1 N N N -13.587 -3.610 -26.796 6.222 -0.249 2.400 H1 3G8 24 3G8 H2 H2 H 0 1 N N N -14.360 -2.301 -25.839 5.009 -1.547 2.285 H2 3G8 25 3G8 H3 H3 H 0 1 N N N -12.798 -3.006 -25.299 6.725 -1.900 1.965 H3 3G8 26 3G8 H4 H4 H 0 1 N N N -15.498 -4.504 -25.424 6.654 -0.436 -0.035 H4 3G8 27 3G8 H5 H5 H 0 1 N N N -13.936 -5.209 -24.884 5.441 -1.734 -0.150 H5 3G8 28 3G8 H6 H6 H 0 1 N N N -15.631 -2.024 -22.715 4.166 2.165 0.679 H6 3G8 29 3G8 H7 H7 H 0 1 N N N -16.001 -2.264 -24.456 5.888 1.759 0.879 H7 3G8 30 3G8 H8 H8 H 0 1 N N N -17.991 -2.716 -23.045 5.527 3.135 -1.152 H8 3G8 31 3G8 H9 H9 H 0 1 N N N -17.440 -4.206 -23.883 6.114 1.509 -1.578 H9 3G8 32 3G8 H10 H10 H 0 1 N N N -17.070 -3.966 -22.142 4.392 1.915 -1.777 H10 3G8 33 3G8 H11 H11 H 0 1 N N N -15.055 -2.932 -21.109 2.592 1.777 -0.003 H11 3G8 34 3G8 H12 H12 H 0 1 N N N -12.519 -5.160 -23.731 3.819 -2.322 0.195 H12 3G8 35 3G8 H13 H13 H 0 1 N N N -10.983 -5.635 -21.851 1.507 -3.053 -0.068 H13 3G8 36 3G8 H14 H14 H 0 1 N N N -10.390 -5.385 -19.476 -0.905 -2.499 -0.294 H14 3G8 37 3G8 H15 H15 H 0 1 N N N -6.072 -5.125 -15.889 -5.747 1.404 2.552 H15 3G8 38 3G8 H16 H16 H 0 1 N N N -6.493 -3.905 -18.102 -7.107 -0.131 1.071 H16 3G8 39 3G8 H17 H17 H 0 1 N N N -8.922 -3.648 -18.722 -5.760 -1.309 -0.742 H17 3G8 40 # 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 3G8 CAA CAL SING N N 1 3G8 CAL NAW SING N N 2 3G8 NAW CAM SING N N 3 3G8 NAW CAQ SING N N 4 3G8 CAM CAB SING N N 5 3G8 CAH CAQ DOUB Y N 6 3G8 CAH CAI SING Y N 7 3G8 CAQ CAJ SING Y N 8 3G8 CAI CAU DOUB Y N 9 3G8 CAJ CAV DOUB Y N 10 3G8 CAU CAV SING Y N 11 3G8 CAU CAK SING N N 12 3G8 CAV OAN SING N N 13 3G8 CAK CAS DOUB N N 14 3G8 OAN CAT SING N N 15 3G8 CAS CAT SING N N 16 3G8 CAS CAP SING N N 17 3G8 CAT OAD DOUB N N 18 3G8 CAG CAE SING Y N 19 3G8 CAG CAR DOUB Y N 20 3G8 CAE CAF DOUB Y N 21 3G8 CAR CAP SING N N 22 3G8 CAR SAO SING Y N 23 3G8 CAP OAC DOUB N N 24 3G8 CAF SAO SING Y N 25 3G8 CAA H1 SING N N 26 3G8 CAA H2 SING N N 27 3G8 CAA H3 SING N N 28 3G8 CAL H4 SING N N 29 3G8 CAL H5 SING N N 30 3G8 CAM H6 SING N N 31 3G8 CAM H7 SING N N 32 3G8 CAB H8 SING N N 33 3G8 CAB H9 SING N N 34 3G8 CAB H10 SING N N 35 3G8 CAJ H11 SING N N 36 3G8 CAH H12 SING N N 37 3G8 CAI H13 SING N N 38 3G8 CAK H14 SING N N 39 3G8 CAF H15 SING N N 40 3G8 CAE H16 SING N N 41 3G8 CAG H17 SING N N 42 # 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 3G8 SMILES ACDLabs 12.01 "O=C(C=1C(=O)Oc2cc(N(CC)CC)ccc2C=1)c3sccc3" 3G8 InChI InChI 1.03 "InChI=1S/C18H17NO3S/c1-3-19(4-2)13-8-7-12-10-14(18(21)22-15(12)11-13)17(20)16-6-5-9-23-16/h5-11H,3-4H2,1-2H3" 3G8 InChIKey InChI 1.03 HSYRYXPRQYPBBQ-UHFFFAOYSA-N 3G8 SMILES_CANONICAL CACTVS 3.385 "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)C(=O)c3sccc3" 3G8 SMILES CACTVS 3.385 "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)C(=O)c3sccc3" 3G8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)c3cccs3" 3G8 SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)c3cccs3" # 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 3G8 "SYSTEMATIC NAME" ACDLabs 12.01 "7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one" 3G8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "7-(diethylamino)-3-thiophen-2-ylcarbonyl-chromen-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3G8 "Create component" 2014-08-14 RCSB 3G8 "Modify descriptor" 2014-09-05 RCSB 3G8 "Initial release" 2015-02-04 RCSB #