data_8WZ # _chem_comp.id 8WZ _chem_comp.name "7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-21 _chem_comp.pdbx_modified_date 2017-09-29 _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 214.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8WZ _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 5NGT _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 8WZ C10 C1 C 0 1 Y N N -14.136 -16.066 11.097 0.620 -0.301 0.020 C10 8WZ 1 8WZ C15 C2 C 0 1 Y N N -14.552 -17.386 11.064 1.920 0.220 0.008 C15 8WZ 2 8WZ C01 C3 C 0 1 N N N -17.383 -17.263 8.561 1.241 3.941 -0.129 C01 8WZ 3 8WZ C02 C4 C 0 1 Y N N -16.222 -16.848 9.447 1.025 2.450 -0.077 C02 8WZ 4 8WZ C03 C5 C 0 1 Y N N -15.748 -15.509 9.436 -0.262 1.944 -0.063 C03 8WZ 5 8WZ C04 C6 C 0 1 Y N N -14.720 -15.077 10.279 -0.476 0.567 -0.013 C04 8WZ 6 8WZ C05 C7 C 0 1 Y N N -14.196 -13.753 10.261 -1.851 0.028 0.006 C05 8WZ 7 8WZ C06 C8 C 0 1 Y N N -14.793 -12.632 9.701 -2.855 0.431 0.831 C06 8WZ 8 8WZ C07 C9 C 0 1 Y N N -13.927 -11.539 9.825 -3.985 -0.346 0.504 C07 8WZ 9 8WZ C08 C10 C 0 1 Y N N -12.780 -11.999 10.401 -3.619 -1.175 -0.493 C08 8WZ 10 8WZ O09 O1 O 0 1 Y N N -12.949 -13.346 10.653 -2.331 -0.943 -0.795 O09 8WZ 11 8WZ O11 O2 O 0 1 Y N N -13.100 -15.943 11.992 0.747 -1.647 0.069 O11 8WZ 12 8WZ C12 C11 C 0 1 Y N N -12.917 -17.220 12.478 2.058 -1.944 0.087 C12 8WZ 13 8WZ N13 N1 N 0 1 N N N -11.941 -17.491 13.473 2.578 -3.218 0.136 N13 8WZ 14 8WZ N14 N2 N 0 1 Y N N -13.770 -18.073 11.927 2.767 -0.845 0.051 N14 8WZ 15 8WZ C16 C12 C 0 1 Y N N -15.600 -17.802 10.230 2.112 1.602 -0.041 C16 8WZ 16 8WZ H1 H1 H 0 1 N N N -17.000 -17.585 7.581 1.298 4.263 -1.169 H1 8WZ 17 8WZ H2 H2 H 0 1 N N N -17.926 -18.095 9.034 0.409 4.446 0.362 H2 8WZ 18 8WZ H3 H3 H 0 1 N N N -18.064 -16.410 8.426 2.171 4.191 0.381 H3 8WZ 19 8WZ H4 H4 H 0 1 N N N -16.196 -14.802 8.754 -1.105 2.618 -0.090 H4 8WZ 20 8WZ H5 H5 H 0 1 N N N -15.770 -12.607 9.242 -2.797 1.197 1.590 H5 8WZ 21 8WZ H6 H6 H 0 1 N N N -14.129 -10.522 9.521 -4.959 -0.287 0.966 H6 8WZ 22 8WZ H7 H7 H 0 1 N N N -11.898 -11.415 10.621 -4.257 -1.902 -0.973 H7 8WZ 23 8WZ H8 H8 H 0 1 N N N -11.978 -18.459 13.722 1.983 -3.984 0.161 H8 8WZ 24 8WZ H9 H9 H 0 1 N N N -11.032 -17.273 13.117 3.539 -3.349 0.146 H9 8WZ 25 8WZ H10 H10 H 0 1 N N N -15.911 -18.836 10.201 3.113 2.008 -0.052 H10 8WZ 26 # 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 8WZ C01 C02 SING N N 1 8WZ C03 C02 DOUB Y N 2 8WZ C03 C04 SING Y N 3 8WZ C02 C16 SING Y N 4 8WZ C06 C07 SING Y N 5 8WZ C06 C05 DOUB Y N 6 8WZ C07 C08 DOUB Y N 7 8WZ C16 C15 DOUB Y N 8 8WZ C05 C04 SING N N 9 8WZ C05 O09 SING Y N 10 8WZ C04 C10 DOUB Y N 11 8WZ C08 O09 SING Y N 12 8WZ C15 C10 SING Y N 13 8WZ C15 N14 SING Y N 14 8WZ C10 O11 SING Y N 15 8WZ N14 C12 DOUB Y N 16 8WZ O11 C12 SING Y N 17 8WZ C12 N13 SING N N 18 8WZ C01 H1 SING N N 19 8WZ C01 H2 SING N N 20 8WZ C01 H3 SING N N 21 8WZ C03 H4 SING N N 22 8WZ C06 H5 SING N N 23 8WZ C07 H6 SING N N 24 8WZ C08 H7 SING N N 25 8WZ N13 H8 SING N N 26 8WZ N13 H9 SING N N 27 8WZ C16 H10 SING N N 28 # 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 8WZ InChI InChI 1.03 "InChI=1S/C12H10N2O2/c1-7-5-8(10-3-2-4-15-10)11-9(6-7)14-12(13)16-11/h2-6H,1H3,(H2,13,14)" 8WZ InChIKey InChI 1.03 PCWTZLKSTFUZKW-UHFFFAOYSA-N 8WZ SMILES_CANONICAL CACTVS 3.385 "Cc1cc2nc(N)oc2c(c1)c3occc3" 8WZ SMILES CACTVS 3.385 "Cc1cc2nc(N)oc2c(c1)c3occc3" 8WZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(c2c(c1)nc(o2)N)c3ccco3" 8WZ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(c2c(c1)nc(o2)N)c3ccco3" # 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 8WZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8WZ "Create component" 2017-03-21 EBI 8WZ "Initial release" 2017-10-04 RCSB #