data_0SX # _chem_comp.id 0SX _chem_comp.name "8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-24 _chem_comp.pdbx_modified_date 2012-10-26 _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 289.717 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0SX _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 4F9C _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 0SX CAH CAH C 0 1 N N N 17.309 21.398 58.966 3.889 -1.023 -1.173 CAH 0SX 1 0SX CAF CAF C 0 1 N N N 15.871 21.067 59.338 4.391 -2.464 -0.939 CAF 0SX 2 0SX CAG CAG C 0 1 N N N 15.269 20.587 58.004 4.275 -2.687 0.584 CAG 0SX 3 0SX NAJ NAJ N 0 1 N N N 16.361 19.792 57.397 3.236 -1.722 1.026 NAJ 0SX 4 0SX CAT CAT C 0 1 N N S 17.658 20.316 57.947 3.513 -0.498 0.229 CAT 0SX 5 0SX CAN CAN C 0 1 N N N 18.380 19.259 58.519 2.282 0.368 0.153 CAN 0SX 6 0SX NAI NAI N 0 1 N N N 19.703 19.324 58.806 1.108 -0.199 0.127 NAI 0SX 7 0SX CAR CAR C 0 1 Y N N 20.352 18.254 59.339 -0.015 0.533 0.059 CAR 0SX 8 0SX CAQ CAQ C 0 1 Y N N 21.625 18.061 59.712 -1.449 0.211 0.015 CAQ 0SX 9 0SX CAE CAE C 0 1 Y N N 22.718 18.849 59.695 -2.176 -0.977 0.029 CAE 0SX 10 0SX CAM CAM C 0 1 Y N N 23.950 18.357 60.152 -3.553 -0.936 -0.025 CAM 0SX 11 0SX CL CL CL 0 0 N N N 25.413 19.372 60.123 -4.465 -2.414 -0.008 CL 0SX 12 0SX CAC CAC C 0 1 Y N N 24.031 17.046 60.625 -4.213 0.283 -0.092 CAC 0SX 13 0SX CAD CAD C 0 1 Y N N 22.855 16.280 60.629 -3.504 1.465 -0.106 CAD 0SX 14 0SX CAP CAP C 0 1 Y N N 21.711 16.797 60.168 -2.115 1.446 -0.052 CAP 0SX 15 0SX OAL OAL O 0 1 Y N N 20.488 16.265 60.068 -1.188 2.427 -0.051 OAL 0SX 16 0SX CAS CAS C 0 1 Y N N 19.677 17.106 59.587 0.061 1.922 0.015 CAS 0SX 17 0SX CAO CAO C 0 1 N N N 18.364 16.983 59.319 1.342 2.519 0.044 CAO 0SX 18 0SX OAA OAA O 0 1 N N N 17.734 15.931 59.533 1.465 3.732 0.007 OAA 0SX 19 0SX NAK NAK N 0 1 N N N 17.693 18.070 58.779 2.425 1.716 0.118 NAK 0SX 20 0SX H1 H1 H 0 1 N N N 17.968 21.341 59.845 4.681 -0.412 -1.606 H1 0SX 21 0SX H2 H2 H 0 1 N N N 17.381 22.400 58.519 3.016 -1.028 -1.824 H2 0SX 22 0SX H3 H3 H 0 1 N N N 15.344 21.958 59.712 3.763 -3.175 -1.476 H3 0SX 23 0SX H4 H4 H 0 1 N N N 15.832 20.272 60.098 5.429 -2.559 -1.260 H4 0SX 24 0SX H5 H5 H 0 1 N N N 15.002 21.441 57.364 3.959 -3.709 0.795 H5 0SX 25 0SX H6 H6 H 0 1 N N N 14.379 19.965 58.176 5.226 -2.476 1.072 H6 0SX 26 0SX H7 H7 H 0 1 N N N 16.346 19.894 56.402 3.314 -1.535 2.014 H7 0SX 27 0SX H9 H9 H 0 1 N N N 18.233 20.775 57.130 4.342 0.059 0.664 H9 0SX 28 0SX H10 H10 H 0 1 N N N 22.645 19.862 59.329 -1.663 -1.926 0.081 H10 0SX 29 0SX H11 H11 H 0 1 N N N 24.966 16.635 60.976 -5.292 0.306 -0.134 H11 0SX 30 0SX H12 H12 H 0 1 N N N 22.874 15.268 61.006 -4.029 2.408 -0.158 H12 0SX 31 0SX H13 H13 H 0 1 N N N 16.716 18.003 58.575 3.313 2.107 0.142 H13 0SX 32 # 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 0SX NAJ CAT SING N N 1 0SX NAJ CAG SING N N 2 0SX CAT CAN SING N N 3 0SX CAT CAH SING N N 4 0SX CAG CAF SING N N 5 0SX CAN NAK SING N N 6 0SX CAN NAI DOUB N N 7 0SX NAK CAO SING N N 8 0SX NAI CAR SING N N 9 0SX CAH CAF SING N N 10 0SX CAO OAA DOUB N N 11 0SX CAO CAS SING N N 12 0SX CAR CAS DOUB Y N 13 0SX CAR CAQ SING Y N 14 0SX CAS OAL SING Y N 15 0SX CAE CAQ DOUB Y N 16 0SX CAE CAM SING Y N 17 0SX CAQ CAP SING Y N 18 0SX OAL CAP SING Y N 19 0SX CL CAM SING N N 20 0SX CAM CAC DOUB Y N 21 0SX CAP CAD DOUB Y N 22 0SX CAC CAD SING Y N 23 0SX CAH H1 SING N N 24 0SX CAH H2 SING N N 25 0SX CAF H3 SING N N 26 0SX CAF H4 SING N N 27 0SX CAG H5 SING N N 28 0SX CAG H6 SING N N 29 0SX NAJ H7 SING N N 30 0SX CAT H9 SING N N 31 0SX CAE H10 SING N N 32 0SX CAC H11 SING N N 33 0SX CAD H12 SING N N 34 0SX NAK H13 SING N N 35 # 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 0SX SMILES ACDLabs 12.01 "Clc4cc3c(oc1c3N=C(NC1=O)C2NCCC2)cc4" 0SX InChI InChI 1.03 "InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1" 0SX InChIKey InChI 1.03 JJWLXRKVUJDJKG-VIFPVBQESA-N 0SX SMILES_CANONICAL CACTVS 3.370 "Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4" 0SX SMILES CACTVS 3.370 "Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[CH]4CCCN4" 0SX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)c3c(o2)C(=O)NC(=N3)[C@@H]4CCCN4" 0SX SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)c3c(o2)C(=O)NC(=N3)C4CCCN4" # 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 0SX "SYSTEMATIC NAME" ACDLabs 12.01 "8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one" 0SX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "8-chloranyl-2-[(2S)-pyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-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 0SX "Create component" 2012-05-24 RCSB 0SX "Initial release" 2012-10-26 RCSB #