data_0UL # _chem_comp.id 0UL _chem_comp.name "6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-19 _chem_comp.pdbx_modified_date 2013-04-05 _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 211.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0UL _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 4FIC _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 0UL CAE CAE C 0 1 Y N N 1.548 -6.269 31.897 -3.003 1.062 0.003 CAE 0UL 1 0UL CAC CAC C 0 1 Y N N 0.676 -7.046 31.128 -4.355 0.785 -0.001 CAC 0UL 2 0UL CAB CAB C 0 1 Y N N 1.163 -8.126 30.408 -4.795 -0.527 -0.004 CAB 0UL 3 0UL CAD CAD C 0 1 Y N N 2.527 -8.414 30.461 -3.883 -1.567 -0.004 CAD 0UL 4 0UL CAF CAF C 0 1 Y N N 3.405 -7.632 31.218 -2.529 -1.302 0.000 CAF 0UL 5 0UL CAM CAM C 0 1 Y N N 2.922 -6.551 31.964 -2.081 0.018 0.003 CAM 0UL 6 0UL CAN CAN C 0 1 Y N N 3.808 -5.737 32.711 -0.626 0.310 0.002 CAN 0UL 7 0UL NAI NAI N 0 1 Y N N 5.121 -6.057 32.828 -0.207 1.583 0.000 NAI 0UL 8 0UL CAG CAG C 0 1 Y N N 6.031 -5.261 33.573 1.071 1.877 -0.001 CAG 0UL 9 0UL CAO CAO C 0 1 Y N N 5.586 -4.142 34.153 2.027 0.844 -0.001 CAO 0UL 10 0UL NAJ NAJ N 0 1 Y N N 6.198 -3.202 34.874 3.354 0.827 -0.002 NAJ 0UL 11 0UL CAL CAL C 0 1 Y N N 5.265 -2.300 35.175 3.786 -0.430 -0.002 CAL 0UL 12 0UL NAA NAA N 0 1 N N N 5.507 -1.215 35.900 5.122 -0.821 -0.002 NAA 0UL 13 0UL NAK NAK N 0 1 Y N N 4.078 -2.660 34.677 2.751 -1.250 0.001 NAK 0UL 14 0UL NAP NAP N 0 1 Y N N 4.289 -3.800 34.035 1.599 -0.456 0.001 NAP 0UL 15 0UL CAH CAH C 0 1 Y N N 3.362 -4.559 33.314 0.268 -0.721 0.008 CAH 0UL 16 0UL H1 H1 H 0 1 N N N 1.155 -5.431 32.453 -2.661 2.086 0.001 H1 0UL 17 0UL H2 H2 H 0 1 N N N -0.376 -6.805 31.095 -5.071 1.593 -0.001 H2 0UL 18 0UL H3 H3 H 0 1 N N N 0.497 -8.735 29.815 -5.854 -0.740 -0.007 H3 0UL 19 0UL H4 H4 H 0 1 N N N 2.912 -9.257 29.907 -4.232 -2.590 -0.006 H4 0UL 20 0UL H5 H5 H 0 1 N N N 4.460 -7.863 31.227 -1.818 -2.115 0.001 H5 0UL 21 0UL H6 H6 H 0 1 N N N 7.066 -5.555 33.669 1.389 2.909 -0.003 H6 0UL 22 0UL H7 H7 H 0 1 N N N 4.659 -0.699 36.021 5.824 -0.151 -0.003 H7 0UL 23 0UL H8 H8 H 0 1 N N N 5.864 -1.485 36.795 5.352 -1.764 -0.001 H8 0UL 24 0UL H9 H9 H 0 1 N N N 2.333 -4.244 33.226 -0.082 -1.743 0.014 H9 0UL 25 # 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 0UL CAB CAD DOUB Y N 1 0UL CAB CAC SING Y N 2 0UL CAD CAF SING Y N 3 0UL CAC CAE DOUB Y N 4 0UL CAF CAM DOUB Y N 5 0UL CAE CAM SING Y N 6 0UL CAM CAN SING N N 7 0UL CAN NAI SING Y N 8 0UL CAN CAH DOUB Y N 9 0UL NAI CAG DOUB Y N 10 0UL CAH NAP SING Y N 11 0UL CAG CAO SING Y N 12 0UL NAP CAO SING Y N 13 0UL NAP NAK SING Y N 14 0UL CAO NAJ DOUB Y N 15 0UL NAK CAL DOUB Y N 16 0UL NAJ CAL SING Y N 17 0UL CAL NAA SING N N 18 0UL CAE H1 SING N N 19 0UL CAC H2 SING N N 20 0UL CAB H3 SING N N 21 0UL CAD H4 SING N N 22 0UL CAF H5 SING N N 23 0UL CAG H6 SING N N 24 0UL NAA H7 SING N N 25 0UL NAA H8 SING N N 26 0UL CAH H9 SING N N 27 # 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 0UL SMILES ACDLabs 12.01 "n1c(cn2nc(nc2c1)N)c3ccccc3" 0UL InChI InChI 1.03 "InChI=1S/C11H9N5/c12-11-14-10-6-13-9(7-16(10)15-11)8-4-2-1-3-5-8/h1-7H,(H2,12,15)" 0UL InChIKey InChI 1.03 NKIXJKQWFAULJD-UHFFFAOYSA-N 0UL SMILES_CANONICAL CACTVS 3.370 "Nc1nn2cc(ncc2n1)c3ccccc3" 0UL SMILES CACTVS 3.370 "Nc1nn2cc(ncc2n1)c3ccccc3" 0UL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cn3c(cn2)nc(n3)N" 0UL SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cn3c(cn2)nc(n3)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 0UL "SYSTEMATIC NAME" ACDLabs 12.01 "6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine" 0UL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-phenyl-[1,2,4]triazolo[1,5-a]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 0UL "Create component" 2012-06-19 RCSB 0UL "Initial release" 2013-04-10 RCSB #