data_1UW # _chem_comp.id 1UW _chem_comp.name "ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-12 _chem_comp.pdbx_modified_date 2013-10-25 _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 294.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1UW _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 4L0I _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 1UW CAV CAV C 0 1 N N N -8.370 37.686 -3.553 -7.180 1.999 0.008 CAV 1UW 1 1UW CAS CAS C 0 1 N N N -8.103 38.331 -4.913 -6.569 0.596 0.002 CAS 1UW 2 1UW OAP OAP O 0 1 N N N -7.245 37.417 -5.621 -5.121 0.698 0.003 OAP 1UW 3 1UW CAG CAG C 0 1 N N N -6.160 37.859 -6.324 -4.426 -0.456 -0.002 CAG 1UW 4 1UW OAK OAK O 0 1 N N N -5.099 38.084 -5.750 -5.014 -1.518 -0.006 OAK 1UW 5 1UW CAI CAI C 0 1 Y N N -6.301 37.785 -7.743 -2.948 -0.428 -0.001 CAI 1UW 6 1UW CAO CAO C 0 1 Y N N -5.641 36.776 -8.465 -2.228 -1.625 -0.006 CAO 1UW 7 1UW CAM CAM C 0 1 Y N N -5.775 36.650 -9.846 -0.851 -1.600 -0.005 CAM 1UW 8 1UW CAN CAN C 0 1 Y N N -7.133 38.643 -8.480 -2.272 0.794 -0.002 CAN 1UW 9 1UW CAL CAL C 0 1 Y N N -7.283 38.515 -9.869 -0.896 0.820 -0.002 CAL 1UW 10 1UW CAH CAH C 0 1 Y N N -6.610 37.513 -10.587 -0.175 -0.377 -0.000 CAH 1UW 11 1UW CAA CAA C 0 1 N N N -6.702 37.351 -11.993 1.302 -0.350 0.000 CAA 1UW 12 1UW OAC OAC O 0 1 N N N -5.932 36.336 -12.485 1.925 0.838 -0.002 OAC 1UW 13 1UW CAF CAF C 0 1 Y N N -5.789 36.092 -13.831 3.270 0.949 -0.001 CAF 1UW 14 1UW CAR CAR C 0 1 Y N N -4.882 35.105 -14.253 3.883 2.196 -0.003 CAR 1UW 15 1UW CAU CAU C 0 1 Y N N -4.722 34.870 -15.615 5.258 2.286 -0.003 CAU 1UW 16 1UW CAT CAT C 0 1 Y N N -5.469 35.615 -16.542 6.043 1.142 -0.001 CAT 1UW 17 1UW CAQ CAQ C 0 1 Y N N -6.377 36.587 -16.104 5.455 -0.104 0.002 CAQ 1UW 18 1UW CAE CAE C 0 1 Y N N -6.567 36.814 -14.738 4.065 -0.208 0.002 CAE 1UW 19 1UW CAD CAD C 0 1 N N N -7.448 37.803 -14.261 3.394 -1.523 0.003 CAD 1UW 20 1UW OAJ OAJ O 0 1 N N N -8.148 38.463 -15.040 4.033 -2.562 0.005 OAJ 1UW 21 1UW CAB CAB C 0 1 N N N -7.470 38.102 -12.892 1.977 -1.530 0.007 CAB 1UW 22 1UW H1 H1 H 0 1 N N N -9.025 38.340 -2.959 -8.267 1.922 0.007 H1 1UW 23 1UW H2 H2 H 0 1 N N N -8.860 36.712 -3.699 -6.854 2.533 0.900 H2 1UW 24 1UW H3 H3 H 0 1 N N N -7.417 37.542 -3.022 -6.853 2.540 -0.880 H3 1UW 25 1UW H4 H4 H 0 1 N N N -7.604 39.303 -4.784 -6.895 0.054 0.890 H4 1UW 26 1UW H5 H5 H 0 1 N N N -9.046 38.473 -5.461 -6.895 0.061 -0.890 H5 1UW 27 1UW H6 H6 H 0 1 N N N -5.011 36.078 -7.934 -2.750 -2.570 -0.010 H6 1UW 28 1UW H7 H7 H 0 1 N N N -5.228 35.874 -10.361 -0.294 -2.525 -0.008 H7 1UW 29 1UW H8 H8 H 0 1 N N N -7.672 39.423 -7.963 -2.829 1.719 -0.003 H8 1UW 30 1UW H9 H9 H 0 1 N N N -7.929 39.201 -10.397 -0.373 1.765 -0.003 H9 1UW 31 1UW H10 H10 H 0 1 N N N -4.317 34.536 -13.530 3.282 3.093 -0.005 H10 1UW 32 1UW H11 H11 H 0 1 N N N -4.027 34.118 -15.958 5.730 3.258 -0.005 H11 1UW 33 1UW H12 H12 H 0 1 N N N -5.342 35.437 -17.600 7.120 1.229 -0.001 H12 1UW 34 1UW H13 H13 H 0 1 N N N -6.934 37.165 -16.826 6.067 -0.994 0.004 H13 1UW 35 1UW H14 H14 H 0 1 N N N -8.082 38.915 -12.529 1.438 -2.465 0.009 H14 1UW 36 # 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 1UW CAT CAQ DOUB Y N 1 1UW CAT CAU SING Y N 2 1UW CAQ CAE SING Y N 3 1UW CAU CAR DOUB Y N 4 1UW OAJ CAD DOUB N N 5 1UW CAE CAD SING N N 6 1UW CAE CAF DOUB Y N 7 1UW CAD CAB SING N N 8 1UW CAR CAF SING Y N 9 1UW CAF OAC SING N N 10 1UW CAB CAA DOUB N N 11 1UW OAC CAA SING N N 12 1UW CAA CAH SING N N 13 1UW CAH CAL DOUB Y N 14 1UW CAH CAM SING Y N 15 1UW CAL CAN SING Y N 16 1UW CAM CAO DOUB Y N 17 1UW CAN CAI DOUB Y N 18 1UW CAO CAI SING Y N 19 1UW CAI CAG SING N N 20 1UW CAG OAK DOUB N N 21 1UW CAG OAP SING N N 22 1UW OAP CAS SING N N 23 1UW CAS CAV SING N N 24 1UW CAV H1 SING N N 25 1UW CAV H2 SING N N 26 1UW CAV H3 SING N N 27 1UW CAS H4 SING N N 28 1UW CAS H5 SING N N 29 1UW CAO H6 SING N N 30 1UW CAM H7 SING N N 31 1UW CAN H8 SING N N 32 1UW CAL H9 SING N N 33 1UW CAR H10 SING N N 34 1UW CAU H11 SING N N 35 1UW CAT H12 SING N N 36 1UW CAQ H13 SING N N 37 1UW CAB H14 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 1UW SMILES ACDLabs 12.01 "O=C(OCC)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3" 1UW InChI InChI 1.03 "InChI=1S/C18H14O4/c1-2-21-18(20)13-9-7-12(8-10-13)17-11-15(19)14-5-3-4-6-16(14)22-17/h3-11H,2H2,1H3" 1UW InChIKey InChI 1.03 DNBRLXGCVKXLTH-UHFFFAOYSA-N 1UW SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" 1UW SMILES CACTVS 3.370 "CCOC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" 1UW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" 1UW SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" # 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 1UW "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate" 1UW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl 4-(4-oxidanylidenechromen-2-yl)benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1UW "Create component" 2013-06-12 RCSB 1UW "Initial release" 2013-10-30 RCSB #