data_5HQ # _chem_comp.id 5HQ _chem_comp.name "1-[6-(furan-2-yl)pyridin-3-yl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-25 _chem_comp.pdbx_modified_date 2016-09-23 _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 174.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5HQ _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 5DQ4 _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 5HQ C4 C1 C 0 1 Y N N -3.763 0.202 10.744 -0.366 0.001 -0.098 C4 5HQ 1 5HQ C5 C2 C 0 1 Y N N -4.925 -0.658 10.914 -1.838 0.035 0.009 C5 5HQ 2 5HQ C6 C3 C 0 1 Y N N -5.082 -1.996 10.795 -2.610 1.154 0.044 C6 5HQ 3 5HQ N1 N1 N 0 1 Y N N -3.914 1.513 10.993 0.317 1.139 -0.164 N1 5HQ 4 5HQ C7 C4 C 0 1 Y N N -6.453 -2.266 11.079 -3.947 0.722 0.150 C7 5HQ 5 5HQ C8 C5 C 0 1 Y N N -7.032 -1.099 11.347 -3.925 -0.626 0.173 C8 5HQ 6 5HQ C9 C6 C 0 1 Y N N -2.830 2.294 10.872 1.631 1.151 -0.260 C9 5HQ 7 5HQ N N2 N 0 1 N N N -0.452 3.515 9.161 4.443 0.030 0.939 N 5HQ 8 5HQ C C7 C 0 1 N N N -0.422 2.777 10.397 3.854 0.001 -0.407 C 5HQ 9 5HQ C1 C8 C 0 1 Y N N -1.577 1.838 10.505 2.351 -0.029 -0.296 C1 5HQ 10 5HQ C3 C9 C 0 1 Y N N -2.548 -0.355 10.367 0.299 -1.227 -0.124 C3 5HQ 11 5HQ C2 C10 C 0 1 Y N N -1.459 0.484 10.250 1.678 -1.241 -0.230 C2 5HQ 12 5HQ O O1 O 0 1 Y N N -6.120 -0.079 11.254 -2.651 -1.037 0.083 O 5HQ 13 5HQ H1 H1 H 0 1 N N N -4.320 -2.717 10.536 -2.266 2.177 0.000 H1 5HQ 14 5HQ H2 H2 H 0 1 N N N -6.931 -3.235 11.077 -4.823 1.351 0.202 H2 5HQ 15 5HQ H3 H3 H 0 1 N N N -8.074 -0.972 11.602 -4.790 -1.268 0.249 H3 5HQ 16 5HQ H4 H4 H 0 1 N N N -2.943 3.349 11.075 2.153 2.095 -0.311 H4 5HQ 17 5HQ H5 H5 H 0 1 N N N 0.334 4.133 9.122 5.451 0.050 0.892 H5 5HQ 18 5HQ H6 H6 H 0 1 N N N -0.414 2.878 8.391 4.090 0.811 1.472 H6 5HQ 19 5HQ H8 H8 H 0 1 N N N 0.513 2.200 10.445 4.160 0.891 -0.956 H8 5HQ 20 5HQ H9 H9 H 0 1 N N N -0.459 3.486 11.237 4.197 -0.888 -0.935 H9 5HQ 21 5HQ H10 H10 H 0 1 N N N -2.458 -1.413 10.171 -0.256 -2.151 -0.066 H10 5HQ 22 5HQ H11 H11 H 0 1 N N N -0.502 0.078 9.956 2.220 -2.175 -0.253 H11 5HQ 23 # 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 5HQ N C SING N N 1 5HQ C2 C3 DOUB Y N 2 5HQ C2 C1 SING Y N 3 5HQ C3 C4 SING Y N 4 5HQ C C1 SING N N 5 5HQ C1 C9 DOUB Y N 6 5HQ C4 C5 SING N N 7 5HQ C4 N1 DOUB Y N 8 5HQ C6 C5 DOUB Y N 9 5HQ C6 C7 SING Y N 10 5HQ C9 N1 SING Y N 11 5HQ C5 O SING Y N 12 5HQ C7 C8 DOUB Y N 13 5HQ O C8 SING Y N 14 5HQ C6 H1 SING N N 15 5HQ C7 H2 SING N N 16 5HQ C8 H3 SING N N 17 5HQ C9 H4 SING N N 18 5HQ N H5 SING N N 19 5HQ N H6 SING N N 20 5HQ C H8 SING N N 21 5HQ C H9 SING N N 22 5HQ C3 H10 SING N N 23 5HQ C2 H11 SING N N 24 # 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 5HQ SMILES ACDLabs 12.01 "c2(c1occc1)ncc(CN)cc2" 5HQ InChI InChI 1.03 "InChI=1S/C10H10N2O/c11-6-8-3-4-9(12-7-8)10-2-1-5-13-10/h1-5,7H,6,11H2" 5HQ InChIKey InChI 1.03 WEPDEUMTQHBFOQ-UHFFFAOYSA-N 5HQ SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(nc1)c2occc2" 5HQ SMILES CACTVS 3.385 "NCc1ccc(nc1)c2occc2" 5HQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(oc1)c2ccc(cn2)CN" 5HQ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(oc1)c2ccc(cn2)CN" # 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 5HQ "SYSTEMATIC NAME" ACDLabs 12.01 "1-[6-(furan-2-yl)pyridin-3-yl]methanamine" 5HQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[6-(furan-2-yl)pyridin-3-yl]methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5HQ "Create component" 2015-09-25 EBI 5HQ "Initial release" 2016-09-28 RCSB #