data_38B # _chem_comp.id 38B _chem_comp.name "3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-03 _chem_comp.pdbx_modified_date 2014-09-05 _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 257.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 38B _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 4TX6 _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 38B CAA C1 C 0 1 N N N 15.611 41.298 75.435 5.272 -0.140 -0.476 CAA 38B 1 38B CAB C2 C 0 1 N N N 15.344 39.813 75.155 3.782 -0.093 -0.259 CAB 38B 2 38B NAC N1 N 0 1 N N N 15.480 39.349 73.900 3.253 0.998 0.226 NAC 38B 3 38B NAF N2 N 0 1 N N N 15.054 38.965 76.230 3.042 -1.182 -0.580 NAF 38B 4 38B CAG C3 C 0 1 N N N 14.824 37.569 76.071 1.700 -1.170 -0.398 CAG 38B 5 38B OAK O1 O 0 1 N N N 14.592 36.824 77.052 1.018 -2.140 -0.680 OAK 38B 6 38B CAH C4 C 0 1 Y N N 14.927 37.086 74.749 1.118 -0.002 0.129 CAH 38B 7 38B CAD C5 C 0 1 Y N N 15.253 38.023 73.701 1.937 1.096 0.437 CAD 38B 8 38B OAE O2 O 0 1 Y N N 15.257 37.346 72.556 1.110 2.040 0.905 OAE 38B 9 38B NAJ N3 N 0 1 Y N N 14.970 35.928 72.840 -0.048 1.692 0.927 NAJ 38B 10 38B CAI C6 C 0 1 Y N N 14.792 35.792 74.163 -0.223 0.467 0.488 CAI 38B 11 38B CAL C7 C 0 1 Y N N 14.467 34.635 74.847 -1.500 -0.277 0.374 CAL 38B 12 38B CAM C8 C 0 1 Y N N 15.342 34.199 75.853 -1.590 -1.587 0.842 CAM 38B 13 38B CAN C9 C 0 1 Y N N 15.037 33.054 76.579 -2.781 -2.275 0.735 CAN 38B 14 38B CAQ C10 C 0 1 Y N N 13.860 32.355 76.315 -3.887 -1.670 0.164 CAQ 38B 15 38B CAP C11 C 0 1 Y N N 12.972 32.773 75.303 -3.809 -0.373 -0.304 CAP 38B 16 38B CAO C12 C 0 1 Y N N 13.267 33.925 74.560 -2.621 0.333 -0.197 CAO 38B 17 38B OAR O3 O 0 1 N N N 12.381 34.350 73.594 -2.544 1.611 -0.651 OAR 38B 18 38B CAS C13 C 0 1 N N N 10.945 34.092 73.838 -3.729 2.168 -1.223 CAS 38B 19 38B H1 H1 H 0 1 N N N 15.895 41.803 74.500 5.505 0.214 -1.480 H1 38B 20 38B H2 H2 H 0 1 N N N 14.701 41.764 75.841 5.767 0.496 0.258 H2 38B 21 38B H3 H3 H 0 1 N N N 16.428 41.392 76.165 5.623 -1.166 -0.363 H3 38B 22 38B H4 H4 H 0 1 N N N 15.006 39.356 77.149 3.475 -1.971 -0.942 H4 38B 23 38B H5 H5 H 0 1 N N N 16.247 34.750 76.062 -0.729 -2.062 1.288 H5 38B 24 38B H6 H6 H 0 1 N N N 15.711 32.706 77.347 -2.850 -3.290 1.098 H6 38B 25 38B H7 H7 H 0 1 N N N 13.624 31.476 76.897 -4.816 -2.216 0.083 H7 38B 26 38B H8 H8 H 0 1 N N N 12.072 32.211 75.102 -4.675 0.093 -0.749 H8 38B 27 38B H9 H9 H 0 1 N N N 10.354 34.479 72.995 -4.035 1.570 -2.081 H9 38B 28 38B H10 H10 H 0 1 N N N 10.779 33.009 73.935 -4.525 2.170 -0.479 H10 38B 29 38B H11 H11 H 0 1 N N N 10.635 34.596 74.765 -3.531 3.191 -1.545 H11 38B 30 # 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 38B OAE NAJ SING Y N 1 38B OAE CAD SING Y N 2 38B NAJ CAI DOUB Y N 3 38B OAR CAS SING N N 4 38B OAR CAO SING N N 5 38B CAD NAC SING N N 6 38B CAD CAH DOUB Y N 7 38B NAC CAB DOUB N N 8 38B CAI CAH SING Y N 9 38B CAI CAL SING N N 10 38B CAO CAL DOUB Y N 11 38B CAO CAP SING Y N 12 38B CAH CAG SING N N 13 38B CAL CAM SING Y N 14 38B CAB CAA SING N N 15 38B CAB NAF SING N N 16 38B CAP CAQ DOUB Y N 17 38B CAM CAN DOUB Y N 18 38B CAG NAF SING N N 19 38B CAG OAK DOUB N N 20 38B CAQ CAN SING Y N 21 38B CAA H1 SING N N 22 38B CAA H2 SING N N 23 38B CAA H3 SING N N 24 38B NAF H4 SING N N 25 38B CAM H5 SING N N 26 38B CAN H6 SING N N 27 38B CAQ H7 SING N N 28 38B CAP H8 SING N N 29 38B CAS H9 SING N N 30 38B CAS H10 SING N N 31 38B CAS H11 SING N N 32 # 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 38B SMILES ACDLabs 12.01 "O=C2NC(=Nc1onc(c12)c3ccccc3OC)C" 38B InChI InChI 1.03 "InChI=1S/C13H11N3O3/c1-7-14-12(17)10-11(16-19-13(10)15-7)8-5-3-4-6-9(8)18-2/h3-6H,1-2H3,(H,14,15,17)" 38B InChIKey InChI 1.03 XCLPDGVIHJQQOR-UHFFFAOYSA-N 38B SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1c2noc3N=C(C)NC(=O)c23" 38B SMILES CACTVS 3.385 "COc1ccccc1c2noc3N=C(C)NC(=O)c23" 38B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1=Nc2c(c(no2)c3ccccc3OC)C(=O)N1" 38B SMILES "OpenEye OEToolkits" 1.9.2 "CC1=Nc2c(c(no2)c3ccccc3OC)C(=O)N1" # 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 38B "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one" 38B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(2-methoxyphenyl)-6-methyl-5H-[1,2]oxazolo[5,4-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 38B "Create component" 2014-07-03 EBI 38B "Initial release" 2014-08-06 RCSB 38B "Modify descriptor" 2014-09-05 RCSB #