data_OZJ # _chem_comp.id OZJ _chem_comp.name "2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-13 _chem_comp.pdbx_modified_date 2015-01-16 _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 278.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OZJ _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 4CL8 _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 OZJ OAD OAD O 0 1 N N N -18.979 -9.560 18.901 -6.032 -1.480 0.743 OAD OZJ 1 OZJ CAF CAF C 0 1 N N N -19.335 -10.598 19.517 -4.831 -1.623 0.830 CAF OZJ 2 OZJ CAP CAP C 0 1 Y N N -19.677 -10.636 20.995 -3.925 -0.653 0.195 CAP OZJ 3 OZJ CAJ CAJ C 0 1 Y N N -20.920 -10.272 21.497 -2.542 -0.817 0.294 CAJ OZJ 4 OZJ CAH CAH C 0 1 Y N N -18.767 -11.195 21.877 -4.448 0.433 -0.516 CAH OZJ 5 OZJ CAG CAG C 0 1 Y N N -19.078 -11.341 23.219 -3.599 1.344 -1.113 CAG OZJ 6 OZJ CAI CAI C 0 1 Y N N -20.313 -10.937 23.715 -2.230 1.191 -1.013 CAI OZJ 7 OZJ CAQ CAQ C 0 1 Y N N -21.201 -10.353 22.860 -1.693 0.108 -0.311 CAQ OZJ 8 OZJ CAS CAS C 0 1 Y N N -22.562 -9.998 23.237 -0.230 -0.056 -0.211 CAS OZJ 9 OZJ NAM NAM N 0 1 Y N N -23.210 -8.877 22.854 0.454 -1.230 -0.391 NAM OZJ 10 OZJ C4 C4 C 0 1 Y N N -24.508 -8.971 23.306 1.800 -1.032 -0.228 C4 OZJ 11 OZJ N3 N3 N 0 1 Y N N -25.553 -8.108 23.191 2.862 -1.835 -0.298 N3 OZJ 12 OZJ C2 C2 C 0 1 Y N N -26.770 -8.434 23.689 4.080 -1.365 -0.090 C2 OZJ 13 OZJ NAB NAB N 0 1 N N N -27.763 -7.561 23.521 5.153 -2.235 -0.172 NAB OZJ 14 OZJ N1 N1 N 0 1 Y N N -26.999 -9.603 24.359 4.312 -0.089 0.195 N1 OZJ 15 OZJ C6 C6 C 0 1 Y N N -26.011 -10.531 24.501 3.313 0.783 0.285 C6 OZJ 16 OZJ NAC NAC N 0 1 N N N -26.260 -11.719 25.130 3.558 2.111 0.582 NAC OZJ 17 OZJ C5 C5 C 0 1 Y N N -24.738 -10.219 23.976 2.005 0.325 0.072 C5 OZJ 18 OZJ CAR CAR C 0 1 Y N N -23.506 -10.857 23.908 0.676 0.954 0.075 CAR OZJ 19 OZJ CAE CAE C 0 1 N N N -23.097 -12.044 24.343 0.377 2.332 0.326 CAE OZJ 20 OZJ NAA NAA N 0 1 N N N -22.730 -13.069 24.703 0.140 3.425 0.525 NAA OZJ 21 OZJ HAF HAF H 0 1 N Y N -19.401 -11.520 18.959 -4.426 -2.461 1.379 HAF OZJ 22 OZJ HAJ HAJ H 0 1 N N N -21.683 -9.920 20.819 -2.133 -1.655 0.838 HAJ OZJ 23 OZJ HAH HAH H 0 1 N N N -17.803 -11.521 21.514 -5.517 0.559 -0.599 HAH OZJ 24 OZJ HAG HAG H 0 1 N N N -18.351 -11.775 23.890 -4.008 2.180 -1.661 HAG OZJ 25 OZJ HAI HAI H 0 1 N N N -20.564 -11.083 24.755 -1.573 1.908 -1.483 HAI OZJ 26 OZJ HAM HAM H 0 1 N N N -22.819 -8.116 22.336 0.042 -2.082 -0.605 HAM OZJ 27 OZJ HAB1 HAB1 H 0 0 N N N -27.424 -6.761 23.025 5.004 -3.171 -0.379 HAB1 OZJ 28 OZJ HAB2 HAB2 H 0 0 N N N -28.499 -7.990 22.998 6.055 -1.909 -0.023 HAB2 OZJ 29 OZJ HAC1 HAC1 H 0 0 N N N -27.215 -11.747 25.425 4.467 2.416 0.727 HAC1 OZJ 30 OZJ HAC2 HAC2 H 0 0 N N N -26.084 -12.474 24.498 2.820 2.738 0.645 HAC2 OZJ 31 # 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 OZJ OAD CAF DOUB N N 1 OZJ CAF CAP SING N N 2 OZJ CAF HAF SING N N 3 OZJ CAP CAJ SING Y N 4 OZJ CAP CAH DOUB Y N 5 OZJ CAJ CAQ DOUB Y N 6 OZJ CAH CAG SING Y N 7 OZJ CAG CAI DOUB Y N 8 OZJ CAI CAQ SING Y N 9 OZJ CAQ CAS SING N N 10 OZJ CAS NAM SING Y N 11 OZJ CAS CAR DOUB Y N 12 OZJ NAM C4 SING Y N 13 OZJ C4 N3 SING Y N 14 OZJ C4 C5 DOUB Y N 15 OZJ N3 C2 DOUB Y N 16 OZJ C2 NAB SING N N 17 OZJ C2 N1 SING Y N 18 OZJ N1 C6 DOUB Y N 19 OZJ C6 NAC SING N N 20 OZJ C6 C5 SING Y N 21 OZJ C5 CAR SING Y N 22 OZJ CAR CAE SING N N 23 OZJ CAE NAA TRIP N N 24 OZJ CAJ HAJ SING N N 25 OZJ CAH HAH SING N N 26 OZJ CAG HAG SING N N 27 OZJ CAI HAI SING N N 28 OZJ NAM HAM SING N N 29 OZJ NAB HAB1 SING N N 30 OZJ NAB HAB2 SING N N 31 OZJ NAC HAC1 SING N N 32 OZJ NAC HAC2 SING N N 33 # 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 OZJ SMILES ACDLabs 12.01 "O=Cc3cccc(c2c(C#N)c1c(nc(nc1n2)N)N)c3" OZJ InChI InChI 1.03 "InChI=1S/C14H10N6O/c15-5-9-10-12(16)19-14(17)20-13(10)18-11(9)8-3-1-2-7(4-8)6-21/h1-4,6H,(H5,16,17,18,19,20)" OZJ InChIKey InChI 1.03 GUABVUFADFGUJA-UHFFFAOYSA-N OZJ SMILES_CANONICAL CACTVS 3.385 "Nc1nc(N)c2c([nH]c(c3cccc(C=O)c3)c2C#N)n1" OZJ SMILES CACTVS 3.385 "Nc1nc(N)c2c([nH]c(c3cccc(C=O)c3)c2C#N)n1" OZJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)c2c(c3c(nc(nc3[nH]2)N)N)C#N)C=O" OZJ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)c2c(c3c(nc(nc3[nH]2)N)N)C#N)C=O" # 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 OZJ "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" OZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,4-bis(azanyl)-6-(3-methanoylphenyl)-7H-pyrrolo[2,3-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 OZJ "Create component" 2014-01-13 EBI OZJ "Create component" 2014-01-14 EBI OZJ "Modify descriptor" 2014-09-05 RCSB OZJ "Initial release" 2015-01-21 RCSB #