data_8YE # _chem_comp.id 8YE _chem_comp.name "[1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-24 _chem_comp.pdbx_modified_date 2017-11-10 _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 288.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8YE _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 5NIM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8YE CAA C1 C 0 1 N N N 19.068 32.889 -1.628 7.786 -0.050 -0.544 CAA 8YE 1 8YE CAB C2 C 0 1 N N N 17.924 32.154 -0.899 6.269 0.050 -0.713 CAB 8YE 2 8YE CAC C3 C 0 1 N N N 18.376 31.693 0.483 5.591 -0.129 0.647 CAC 8YE 3 8YE CAD C4 C 0 1 Y N N 17.291 30.841 1.173 4.097 -0.030 0.480 CAD 8YE 4 8YE CAE C5 C 0 1 Y N N 16.186 30.351 0.609 3.243 -1.049 0.229 CAE 8YE 5 8YE OAH O1 O 0 1 Y N N 17.347 30.438 2.454 3.355 1.083 0.558 OAH 8YE 6 8YE NAG N1 N 0 1 Y N N 16.196 29.680 2.710 2.181 0.855 0.382 NAG 8YE 7 8YE CAF C6 C 0 1 Y N N 15.513 29.696 1.567 1.968 -0.420 0.167 CAF 8YE 8 8YE CAI C7 C 0 1 N N N 14.346 29.102 1.362 0.663 -1.075 -0.087 CAI 8YE 9 8YE OAJ O2 O 0 1 N N N 14.145 28.651 0.228 0.610 -2.274 -0.268 OAJ 8YE 10 8YE NAK N2 N 0 1 Y N N 13.394 29.089 2.339 -0.466 -0.339 -0.116 NAK 8YE 11 8YE CAL C8 C 0 1 Y N N 13.325 29.638 3.572 -0.525 1.011 0.073 CAL 8YE 12 8YE CAR C9 C 0 1 Y N N 12.264 28.399 2.175 -1.722 -0.836 -0.346 CAR 8YE 13 8YE CAQ C10 C 0 1 Y N N 11.490 28.521 3.264 -2.610 0.179 -0.304 CAQ 8YE 14 8YE CAM C11 C 0 1 Y N N 12.166 29.248 4.151 -1.834 1.402 -0.028 CAM 8YE 15 8YE CAN C12 C 0 1 Y N N 11.378 29.382 5.238 -2.819 2.484 0.010 CAN 8YE 16 8YE NAO N3 N 0 1 Y N N 10.249 28.711 5.025 -3.993 1.975 -0.206 NAO 8YE 17 8YE NAP N4 N 0 1 Y N N 10.306 28.178 3.797 -3.927 0.593 -0.405 NAP 8YE 18 8YE CAS C13 C 0 1 N N N 9.170 27.367 3.294 -5.071 -0.280 -0.677 CAS 8YE 19 8YE CAT C14 C 0 1 N N N 8.014 27.474 4.296 -5.645 -0.795 0.645 CAT 8YE 20 8YE OAU O3 O 0 1 N N N 6.792 26.956 3.725 -6.761 -1.647 0.380 OAU 8YE 21 8YE H1 H1 H 0 1 N N N 18.722 33.213 -2.621 8.128 0.729 0.138 H1 8YE 22 8YE H2 H2 H 0 1 N N N 19.372 33.768 -1.041 8.042 -1.028 -0.137 H2 8YE 23 8YE H3 H3 H 0 1 N N N 19.926 32.210 -1.742 8.269 0.078 -1.513 H3 8YE 24 8YE H4 H4 H 0 1 N N N 17.068 32.836 -0.790 6.012 1.028 -1.121 H4 8YE 25 8YE H5 H5 H 0 1 N N N 17.622 31.278 -1.491 5.927 -0.728 -1.395 H5 8YE 26 8YE H6 H6 H 0 1 N N N 19.291 31.092 0.378 5.847 -1.107 1.054 H6 8YE 27 8YE H7 H7 H 0 1 N N N 18.587 32.576 1.104 5.933 0.650 1.329 H7 8YE 28 8YE H8 H8 H 0 1 N N N 15.889 30.461 -0.424 3.475 -2.097 0.105 H8 8YE 29 8YE H9 H9 H 0 1 N N N 14.069 30.280 4.020 0.316 1.660 0.269 H9 8YE 30 8YE H10 H10 H 0 1 N N N 12.010 27.827 1.295 -1.962 -1.873 -0.531 H10 8YE 31 8YE H11 H11 H 0 1 N N N 11.622 29.940 6.130 -2.605 3.527 0.188 H11 8YE 32 8YE H12 H12 H 0 1 N N N 8.848 27.748 2.314 -5.838 0.282 -1.211 H12 8YE 33 8YE H13 H13 H 0 1 N N N 9.479 26.316 3.195 -4.748 -1.124 -1.286 H13 8YE 34 8YE H14 H14 H 0 1 N N N 8.264 26.896 5.198 -4.879 -1.357 1.179 H14 8YE 35 8YE H15 H15 H 0 1 N N N 7.867 28.530 4.566 -5.968 0.049 1.254 H15 8YE 36 8YE H16 H16 H 0 1 N N N 6.089 27.031 4.359 -7.176 -2.010 1.174 H16 8YE 37 # 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 8YE CAA CAB SING N N 1 8YE CAB CAC SING N N 2 8YE OAJ CAI DOUB N N 3 8YE CAC CAD SING N N 4 8YE CAE CAD DOUB Y N 5 8YE CAE CAF SING Y N 6 8YE CAD OAH SING Y N 7 8YE CAI CAF SING N N 8 8YE CAI NAK SING N N 9 8YE CAF NAG DOUB Y N 10 8YE CAR NAK SING Y N 11 8YE CAR CAQ DOUB Y N 12 8YE NAK CAL SING Y N 13 8YE OAH NAG SING Y N 14 8YE CAQ NAP SING Y N 15 8YE CAQ CAM SING Y N 16 8YE CAS NAP SING N N 17 8YE CAS CAT SING N N 18 8YE CAL CAM DOUB Y N 19 8YE OAU CAT SING N N 20 8YE NAP NAO SING Y N 21 8YE CAM CAN SING Y N 22 8YE NAO CAN DOUB Y N 23 8YE CAA H1 SING N N 24 8YE CAA H2 SING N N 25 8YE CAA H3 SING N N 26 8YE CAB H4 SING N N 27 8YE CAB H5 SING N N 28 8YE CAC H6 SING N N 29 8YE CAC H7 SING N N 30 8YE CAE H8 SING N N 31 8YE CAL H9 SING N N 32 8YE CAR H10 SING N N 33 8YE CAN H11 SING N N 34 8YE CAS H12 SING N N 35 8YE CAS H13 SING N N 36 8YE CAT H14 SING N N 37 8YE CAT H15 SING N N 38 8YE OAU H16 SING N N 39 # 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 8YE InChI InChI 1.03 "InChI=1S/C14H16N4O3/c1-2-3-11-6-12(16-21-11)14(20)17-8-10-7-15-18(4-5-19)13(10)9-17/h6-9,19H,2-5H2,1H3" 8YE InChIKey InChI 1.03 NYKTWGKCNASWSV-UHFFFAOYSA-N 8YE SMILES_CANONICAL CACTVS 3.385 "CCCc1onc(c1)C(=O)n2cc3cnn(CCO)c3c2" 8YE SMILES CACTVS 3.385 "CCCc1onc(c1)C(=O)n2cc3cnn(CCO)c3c2" 8YE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCc1cc(no1)C(=O)n2cc3cnn(c3c2)CCO" 8YE SMILES "OpenEye OEToolkits" 2.0.6 "CCCc1cc(no1)C(=O)n2cc3cnn(c3c2)CCO" # 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 8YE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8YE "Create component" 2017-03-24 EBI 8YE "Initial release" 2017-11-15 RCSB #