data_FJ3 # _chem_comp.id FJ3 _chem_comp.name "4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-16 _chem_comp.pdbx_modified_date 2014-07-25 _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 234.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FJ3 _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 4LWF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 FJ3 C01 C01 C 0 1 Y N N -1.394 -11.816 -22.700 -2.390 1.178 0.001 C01 FJ3 1 FJ3 C02 C02 C 0 1 Y N N -2.654 -11.383 -23.136 -1.340 2.086 -0.001 C02 FJ3 2 FJ3 C03 C03 C 0 1 Y N N -2.767 -10.702 -24.347 -0.033 1.631 -0.000 C03 FJ3 3 FJ3 C04 C04 C 0 1 Y N N -1.619 -10.459 -25.103 0.226 0.257 0.003 C04 FJ3 4 FJ3 C05 C05 C 0 1 Y N N -0.368 -10.886 -24.662 -0.834 -0.648 0.006 C05 FJ3 5 FJ3 C06 C06 C 0 1 Y N N -0.257 -11.554 -23.455 -2.133 -0.187 0.010 C06 FJ3 6 FJ3 C07 C07 C 0 1 N N N 1.084 -12.123 -23.056 -3.278 -1.167 0.014 C07 FJ3 7 FJ3 O08 O08 O 0 1 N N N -1.273 -12.440 -21.476 -3.672 1.626 0.000 O08 FJ3 8 FJ3 O09 O09 O 0 1 N N N -4.016 -10.343 -24.810 0.996 2.518 -0.003 O09 FJ3 9 FJ3 C10 C10 C 0 1 Y N N -1.672 -9.705 -26.404 1.624 -0.237 -0.002 C10 FJ3 10 FJ3 N11 N11 N 0 1 Y N N -2.557 -9.851 -27.395 2.018 -1.489 -0.006 N11 FJ3 11 FJ3 O12 O12 O 0 1 Y N N -2.269 -9.029 -28.366 3.224 -1.578 -0.010 O12 FJ3 12 FJ3 C13 C13 C 0 1 Y N N -1.212 -8.301 -28.120 3.812 -0.370 -0.010 C13 FJ3 13 FJ3 C14 C14 C 0 1 Y N N -0.718 -8.676 -26.819 2.805 0.550 -0.011 C14 FJ3 14 FJ3 N15 N15 N 0 1 N N N -0.634 -7.315 -28.988 5.170 -0.111 -0.014 N15 FJ3 15 FJ3 C16 C16 C 0 1 N N N 1.298 -13.435 -23.773 -3.201 -2.045 -1.237 C16 FJ3 16 FJ3 C17 C17 C 0 1 N N N 2.258 -11.195 -23.212 -3.193 -2.047 1.262 C17 FJ3 17 FJ3 H1 H1 H 0 1 N N N -3.532 -11.576 -22.537 -1.544 3.146 -0.004 H1 FJ3 18 FJ3 H2 H2 H 0 1 N N N 0.511 -10.696 -25.260 -0.638 -1.710 0.008 H2 FJ3 19 FJ3 H3 H3 H 0 1 N N N 1.015 -12.362 -21.984 -4.222 -0.622 0.017 H3 FJ3 20 FJ3 H4 H4 H 0 1 N N N -2.134 -12.547 -21.088 -4.044 1.754 -0.884 H4 FJ3 21 FJ3 H5 H5 H 0 1 N N N -4.673 -10.584 -24.168 1.294 2.777 0.879 H5 FJ3 22 FJ3 H6 H6 H 0 1 N N N 0.140 -8.294 -26.285 2.887 1.627 -0.012 H6 FJ3 23 FJ3 H7 H7 H 0 1 N N N -1.167 -7.260 -29.832 5.804 -0.846 -0.018 H7 FJ3 24 FJ3 H8 H8 H 0 1 N N N -0.639 -6.425 -28.532 5.489 0.805 -0.013 H8 FJ3 25 FJ3 H9 H9 H 0 1 N N N 2.273 -13.855 -23.487 -2.257 -2.590 -1.240 H9 FJ3 26 FJ3 H10 H10 H 0 1 N N N 0.500 -14.139 -23.495 -4.029 -2.754 -1.234 H10 FJ3 27 FJ3 H11 H11 H 0 1 N N N 1.276 -13.267 -24.860 -3.262 -1.418 -2.126 H11 FJ3 28 FJ3 H12 H12 H 0 1 N N N 2.058 -10.256 -22.675 -4.021 -2.756 1.264 H12 FJ3 29 FJ3 H13 H13 H 0 1 N N N 3.159 -11.670 -22.796 -2.248 -2.592 1.258 H13 FJ3 30 FJ3 H14 H14 H 0 1 N N N 2.416 -10.981 -24.279 -3.248 -1.421 2.152 H14 FJ3 31 # 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 FJ3 N15 C13 SING N N 1 FJ3 O12 C13 SING Y N 2 FJ3 O12 N11 SING Y N 3 FJ3 C13 C14 DOUB Y N 4 FJ3 N11 C10 DOUB Y N 5 FJ3 C14 C10 SING Y N 6 FJ3 C10 C04 SING N N 7 FJ3 C04 C05 DOUB Y N 8 FJ3 C04 C03 SING Y N 9 FJ3 O09 C03 SING N N 10 FJ3 C05 C06 SING Y N 11 FJ3 C03 C02 DOUB Y N 12 FJ3 C16 C07 SING N N 13 FJ3 C06 C07 SING N N 14 FJ3 C06 C01 DOUB Y N 15 FJ3 C17 C07 SING N N 16 FJ3 C02 C01 SING Y N 17 FJ3 C01 O08 SING N N 18 FJ3 C02 H1 SING N N 19 FJ3 C05 H2 SING N N 20 FJ3 C07 H3 SING N N 21 FJ3 O08 H4 SING N N 22 FJ3 O09 H5 SING N N 23 FJ3 C14 H6 SING N N 24 FJ3 N15 H7 SING N N 25 FJ3 N15 H8 SING N N 26 FJ3 C16 H9 SING N N 27 FJ3 C16 H10 SING N N 28 FJ3 C16 H11 SING N N 29 FJ3 C17 H12 SING N N 30 FJ3 C17 H13 SING N N 31 FJ3 C17 H14 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 FJ3 SMILES ACDLabs 12.01 "n1oc(cc1c2c(O)cc(O)c(c2)C(C)C)N" FJ3 InChI InChI 1.03 "InChI=1S/C12H14N2O3/c1-6(2)7-3-8(11(16)5-10(7)15)9-4-12(13)17-14-9/h3-6,15-16H,13H2,1-2H3" FJ3 InChIKey InChI 1.03 OMMLTOZTUCUOCZ-UHFFFAOYSA-N FJ3 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cc(c(O)cc1O)c2cc(N)on2" FJ3 SMILES CACTVS 3.385 "CC(C)c1cc(c(O)cc1O)c2cc(N)on2" FJ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)c1cc(c(cc1O)O)c2cc(on2)N" FJ3 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)c1cc(c(cc1O)O)c2cc(on2)N" # 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 FJ3 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3-diol" FJ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(5-azanyl-1,2-oxazol-3-yl)-6-propan-2-yl-benzene-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FJ3 "Create component" 2013-08-16 PDBJ FJ3 "Initial release" 2014-07-30 RCSB #