data_77O # _chem_comp.id 77O _chem_comp.name "6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-08 _chem_comp.pdbx_modified_date 2016-10-21 _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 209.632 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 77O _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 5T4S _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 77O C5 C1 C 0 1 Y N N 15.848 -4.836 -14.200 -1.033 1.669 0.003 C5 77O 1 77O C6 C2 C 0 1 Y N N 16.917 -4.765 -15.111 -0.715 0.313 -0.008 C6 77O 2 77O C8 C3 C 0 1 N N N 15.723 -3.135 -16.619 1.684 0.910 -0.021 C8 77O 3 77O C10 C4 C 0 1 Y N N 15.449 -4.232 -18.906 3.713 -0.140 -1.132 C10 77O 4 77O CL1 CL1 CL 0 0 N N N 19.555 -7.139 -13.448 -4.220 -1.386 0.001 CL1 77O 5 77O C2 C5 C 0 1 Y N N 18.112 -6.228 -13.758 -2.950 -0.204 0.005 C2 77O 6 77O C3 C6 C 0 1 Y N N 17.050 -6.291 -12.866 -3.261 1.145 0.010 C3 77O 7 77O N4 N1 N 0 1 Y N N 15.948 -5.592 -13.113 -2.296 2.049 0.014 N4 77O 8 77O N7 N2 N 0 1 N N N 16.867 -3.990 -16.275 0.615 -0.091 -0.019 N7 77O 9 77O C9 C7 C 0 1 Y N N 15.382 -3.168 -18.090 3.022 0.216 -0.034 C9 77O 10 77O C11 C8 C 0 1 Y N N 15.023 -3.797 -20.182 4.900 -0.763 -0.685 C11 77O 11 77O C12 C9 C 0 1 Y N N 14.715 -2.496 -20.078 4.865 -0.750 0.660 C12 77O 12 77O O13 O1 O 0 1 Y N N 14.934 -2.121 -18.809 3.727 -0.151 1.048 O13 77O 13 77O N14 N3 N 0 1 Y N N 18.023 -5.467 -14.851 -1.685 -0.592 -0.006 N14 77O 14 77O H1 H1 H 0 1 N N N 14.944 -4.275 -14.385 -0.246 2.409 0.006 H1 77O 15 77O H2 H2 H 0 1 N N N 15.963 -2.099 -16.338 1.592 1.539 -0.907 H2 77O 16 77O H3 H3 H 0 1 N N N 14.847 -3.476 -16.048 1.605 1.529 0.873 H3 77O 17 77O H4 H4 H 0 1 N N N 15.767 -5.229 -18.639 3.415 0.017 -2.158 H4 77O 18 77O H5 H5 H 0 1 N N N 17.119 -6.903 -11.979 -4.294 1.459 0.011 H5 77O 19 77O H6 H6 H 0 1 N N N 16.972 -4.630 -17.036 0.835 -1.035 -0.026 H6 77O 20 77O H7 H7 H 0 1 N N N 14.958 -4.401 -21.075 5.684 -1.174 -1.304 H7 77O 21 77O H8 H8 H 0 1 N N N 14.354 -1.862 -20.875 5.623 -1.150 1.316 H8 77O 22 # 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 77O C11 C12 DOUB Y N 1 77O C11 C10 SING Y N 2 77O C12 O13 SING Y N 3 77O C10 C9 DOUB Y N 4 77O O13 C9 SING Y N 5 77O C9 C8 SING N N 6 77O C8 N7 SING N N 7 77O N7 C6 SING N N 8 77O C6 N14 DOUB Y N 9 77O C6 C5 SING Y N 10 77O N14 C2 SING Y N 11 77O C5 N4 DOUB Y N 12 77O C2 CL1 SING N N 13 77O C2 C3 DOUB Y N 14 77O N4 C3 SING Y N 15 77O C5 H1 SING N N 16 77O C8 H2 SING N N 17 77O C8 H3 SING N N 18 77O C10 H4 SING N N 19 77O C3 H5 SING N N 20 77O N7 H6 SING N N 21 77O C11 H7 SING N N 22 77O C12 H8 SING N N 23 # 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 77O SMILES ACDLabs 12.01 "c1ncc(Cl)nc1NCc2ccco2" 77O InChI InChI 1.03 "InChI=1S/C9H8ClN3O/c10-8-5-11-6-9(13-8)12-4-7-2-1-3-14-7/h1-3,5-6H,4H2,(H,12,13)" 77O InChIKey InChI 1.03 PEEZSSNXCUTRPK-UHFFFAOYSA-N 77O SMILES_CANONICAL CACTVS 3.385 "Clc1cncc(NCc2occc2)n1" 77O SMILES CACTVS 3.385 "Clc1cncc(NCc2occc2)n1" 77O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)CNc2cncc(n2)Cl" 77O SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)CNc2cncc(n2)Cl" # 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 77O "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine" 77O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-chloranyl-~{N}-(furan-2-ylmethyl)pyrazin-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 77O "Create component" 2016-09-08 RCSB 77O "Initial release" 2016-10-26 RCSB #