data_JU2 # _chem_comp.id JU2 _chem_comp.name "2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H4 Br N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 254.044 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JU2 _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 3BMI _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 JU2 BR15 BR15 BR 0 0 N N N -0.197 16.736 28.610 -2.952 -0.605 -0.000 BR15 JU2 1 JU2 C8 C8 C 0 1 Y N N 1.017 16.590 30.152 -1.070 -0.415 -0.002 C8 JU2 2 JU2 C7 C7 C 0 1 Y N N 1.178 17.674 31.110 -0.397 0.772 -0.001 C7 JU2 3 JU2 C10 C10 C 0 1 N N N 0.572 18.866 31.083 -0.970 2.085 0.002 C10 JU2 4 JU2 N11 N11 N 0 1 N N N 0.033 19.891 30.987 -1.424 3.126 0.004 N11 JU2 5 JU2 N9 N9 N 0 1 Y N N 1.755 15.509 30.413 -0.176 -1.443 0.002 N9 JU2 6 JU2 C5 C5 C 0 1 Y N N 2.459 15.780 31.541 1.105 -0.965 -0.000 C5 JU2 7 JU2 C4 C4 C 0 1 Y N N 2.156 17.149 32.066 1.035 0.433 -0.002 C4 JU2 8 JU2 C3 C3 C 0 1 N N N 2.839 17.612 33.281 2.228 1.182 -0.002 C3 JU2 9 JU2 O12 O12 O 0 1 N N N 2.599 18.761 33.737 2.202 2.401 0.000 O12 JU2 10 JU2 N6 N6 N 0 1 N N N 3.352 15.035 32.222 2.308 -1.557 0.002 N6 JU2 11 JU2 C1 C1 C 0 1 N N N 3.949 15.516 33.337 3.415 -0.850 -0.000 C1 JU2 12 JU2 N13 N13 N 0 1 N N N 4.819 14.698 33.953 4.622 -1.504 0.002 N13 JU2 13 JU2 N2 N2 N 0 1 N N N 3.706 16.755 33.848 3.404 0.513 -0.004 N2 JU2 14 JU2 HN9 HN9 H 0 1 N N N 1.784 14.663 29.880 -0.415 -2.383 0.006 HN9 JU2 15 JU2 HN13 HN13 H 0 0 N N N 5.195 15.156 34.759 4.647 -2.474 0.005 HN13 JU2 16 JU2 HN1A HN1A H 0 0 N N N 5.054 13.774 33.652 5.448 -0.997 0.000 HN1A JU2 17 JU2 HN2 HN2 H 0 1 N N N 4.191 17.038 34.676 4.240 1.004 -0.004 HN2 JU2 18 # 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 JU2 BR15 C8 SING N N 1 JU2 C8 C7 DOUB Y N 2 JU2 C8 N9 SING Y N 3 JU2 C7 C10 SING N N 4 JU2 C7 C4 SING Y N 5 JU2 C10 N11 TRIP N N 6 JU2 N9 C5 SING Y N 7 JU2 C5 C4 DOUB Y N 8 JU2 C5 N6 SING N N 9 JU2 C4 C3 SING N N 10 JU2 C3 O12 DOUB N N 11 JU2 C3 N2 SING N N 12 JU2 N6 C1 DOUB N N 13 JU2 C1 N13 SING N N 14 JU2 C1 N2 SING N N 15 JU2 N9 HN9 SING N N 16 JU2 N13 HN13 SING N N 17 JU2 N13 HN1A SING N N 18 JU2 N2 HN2 SING N N 19 # 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 JU2 SMILES ACDLabs 10.04 "N#Cc1c(Br)nc2N=C(NC(=O)c12)N" JU2 SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1" JU2 SMILES CACTVS 3.341 "NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1" JU2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N" JU2 SMILES "OpenEye OEToolkits" 1.5.0 "C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N" JU2 InChI InChI 1.03 "InChI=1S/C7H4BrN5O/c8-4-2(1-9)3-5(11-4)12-7(10)13-6(3)14/h(H4,10,11,12,13,14)" JU2 InChIKey InChI 1.03 ZIMIZZXLWCGECW-UHFFFAOYSA-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 JU2 "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" JU2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-6-bromo-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidine-5-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JU2 "Create component" 2007-12-20 RCSB JU2 "Modify aromatic_flag" 2011-06-04 RCSB JU2 "Modify descriptor" 2011-06-04 RCSB #