data_DX8 # _chem_comp.id DX8 _chem_comp.name "2-amino-6-(4-methoxyphenyl)-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 "C14 H11 N5 O2" _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 281.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DX8 _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 3BMK _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 DX8 CAA CAA C 0 1 N N N -14.438 16.692 11.790 6.409 0.357 0.641 CAA DX8 1 DX8 OAM OAM O 0 1 N N N -13.781 16.771 10.493 5.697 -0.599 -0.147 OAM DX8 2 DX8 CAO CAO C 0 1 Y N N -14.510 16.517 9.356 4.340 -0.536 -0.116 CAO DX8 3 DX8 CAG CAG C 0 1 Y N N -15.456 15.483 9.292 3.588 -1.437 -0.860 CAG DX8 4 DX8 CAI CAI C 0 1 Y N N -16.152 15.262 8.100 2.212 -1.377 -0.832 CAI DX8 5 DX8 CAF CAF C 0 1 Y N N -14.267 17.301 8.214 3.709 0.426 0.663 CAF DX8 6 DX8 CAH CAH C 0 1 Y N N -14.965 17.071 7.021 2.333 0.494 0.697 CAH DX8 7 DX8 CAP CAP C 0 1 Y N N -15.896 16.023 6.945 1.572 -0.407 -0.054 CAP DX8 8 DX8 CAR CAR C 0 1 Y N N -16.677 15.746 5.819 0.100 -0.338 -0.021 CAR DX8 9 DX8 NAL NAL N 0 1 Y N N -17.425 14.645 5.663 -0.746 -1.408 0.112 NAL DX8 10 DX8 CAT CAT C 0 1 Y N N -18.110 14.698 4.521 -2.049 -0.994 0.105 CAT DX8 11 DX8 NAJ NAJ N 0 1 N N N -18.966 13.813 3.982 -3.216 -1.649 0.204 NAJ DX8 12 DX8 CAN CAN C 0 1 N N N -19.563 14.057 2.808 -4.362 -1.008 0.170 CAN DX8 13 DX8 NAC NAC N 0 1 N N N -20.402 13.165 2.317 -5.527 -1.725 0.276 NAC DX8 14 DX8 NAK NAK N 0 1 N N N -19.303 15.247 2.103 -4.431 0.346 0.033 NAK DX8 15 DX8 CAS CAS C 0 1 N N N -18.419 16.199 2.634 -3.298 1.076 -0.073 CAS DX8 16 DX8 OAD OAD O 0 1 N N N -18.213 17.248 2.007 -3.344 2.288 -0.197 OAD DX8 17 DX8 CAU CAU C 0 1 Y N N -17.816 15.913 3.872 -2.061 0.398 -0.038 CAU DX8 18 DX8 CAQ CAQ C 0 1 Y N N -16.909 16.576 4.706 -0.656 0.822 -0.114 CAQ DX8 19 DX8 CAE CAE C 0 1 N N N -16.330 17.867 4.425 -0.167 2.161 -0.258 CAE DX8 20 DX8 NAB NAB N 0 1 N N N -15.870 18.889 4.201 0.222 3.222 -0.372 NAB DX8 21 DX8 HAA HAA H 0 1 N N N -13.679 16.672 12.586 6.155 1.363 0.307 HAA DX8 22 DX8 HAAA HAAA H 0 0 N N N -15.088 17.569 11.926 6.134 0.241 1.689 HAAA DX8 23 DX8 HAAB HAAB H 0 0 N N N -15.044 15.775 11.839 7.481 0.196 0.526 HAAB DX8 24 DX8 HAG HAG H 0 1 N N N -15.645 14.863 10.156 4.083 -2.186 -1.461 HAG DX8 25 DX8 HAI HAI H 0 1 N N N -16.905 14.488 8.065 1.628 -2.077 -1.410 HAI DX8 26 DX8 HAF HAF H 0 1 N N N -13.532 18.091 8.257 4.298 1.121 1.242 HAF DX8 27 DX8 HAH HAH H 0 1 N N N -14.787 17.699 6.161 1.844 1.241 1.303 HAH DX8 28 DX8 HNAL HNAL H 0 0 N N N -17.464 13.887 6.314 -0.459 -2.331 0.199 HNAL DX8 29 DX8 HNAC HNAC H 0 0 N N N -20.771 13.476 1.441 -5.495 -2.690 0.375 HNAC DX8 30 DX8 HNAA HNAA H 0 0 N N N -20.636 12.299 2.759 -6.382 -1.268 0.253 HNAA DX8 31 DX8 HNAK HNAK H 0 0 N N N -19.748 15.414 1.223 -5.295 0.787 0.012 HNAK DX8 32 # 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 DX8 CAA OAM SING N N 1 DX8 OAM CAO SING N N 2 DX8 CAO CAG DOUB Y N 3 DX8 CAO CAF SING Y N 4 DX8 CAG CAI SING Y N 5 DX8 CAI CAP DOUB Y N 6 DX8 CAF CAH DOUB Y N 7 DX8 CAH CAP SING Y N 8 DX8 CAP CAR SING Y N 9 DX8 CAR NAL SING Y N 10 DX8 CAR CAQ DOUB Y N 11 DX8 NAL CAT SING Y N 12 DX8 CAT NAJ SING N N 13 DX8 CAT CAU DOUB Y N 14 DX8 NAJ CAN DOUB N N 15 DX8 CAN NAC SING N N 16 DX8 CAN NAK SING N N 17 DX8 NAK CAS SING N N 18 DX8 CAS OAD DOUB N N 19 DX8 CAS CAU SING N N 20 DX8 CAU CAQ SING Y N 21 DX8 CAQ CAE SING N N 22 DX8 CAE NAB TRIP N N 23 DX8 CAA HAA SING N N 24 DX8 CAA HAAA SING N N 25 DX8 CAA HAAB SING N N 26 DX8 CAG HAG SING N N 27 DX8 CAI HAI SING N N 28 DX8 CAF HAF SING N N 29 DX8 CAH HAH SING N N 30 DX8 NAL HNAL SING N N 31 DX8 NAC HNAC SING N N 32 DX8 NAC HNAA SING N N 33 DX8 NAK HNAK SING N N 34 # 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 DX8 SMILES ACDLabs 10.04 "N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccc(OC)cc3" DX8 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N" DX8 SMILES CACTVS 3.341 "COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N" DX8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N" DX8 SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N" DX8 InChI InChI 1.03 "InChI=1S/C14H11N5O2/c1-21-8-4-2-7(3-5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20)" DX8 InChIKey InChI 1.03 XIQVXNJSPIMGQQ-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 DX8 "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" DX8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-6-(4-methoxyphenyl)-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 DX8 "Create component" 2007-12-20 RCSB DX8 "Modify aromatic_flag" 2011-06-04 RCSB DX8 "Modify descriptor" 2011-06-04 RCSB #