data_IZ9 # _chem_comp.id IZ9 _chem_comp.name "(E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-15 _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 290.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IZ9 _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 4CM8 _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 IZ9 NAB NAB N 0 1 N N N -60.348 -15.974 24.950 0.982 -3.611 0.003 NAB IZ9 1 IZ9 CAE CAE C 0 1 N N N -60.627 -14.955 24.529 1.160 -2.489 0.005 CAE IZ9 2 IZ9 CAS CAS C 0 1 Y N N -61.026 -13.611 24.027 1.385 -1.075 0.006 CAS IZ9 3 IZ9 C5 C5 C 0 1 Y N N -62.257 -12.975 24.049 2.684 -0.387 0.002 C5 IZ9 4 IZ9 C6 C6 C 0 1 Y N N -63.538 -13.261 24.512 4.021 -0.809 -0.004 C6 IZ9 5 IZ9 NAD NAD N 0 1 N N N -63.908 -14.481 25.170 4.339 -2.155 -0.007 NAD IZ9 6 IZ9 N1 N1 N 0 1 Y N N -64.539 -12.376 24.327 4.977 0.115 -0.006 N1 IZ9 7 IZ9 C2 C2 C 0 1 Y N N -64.278 -11.184 23.713 4.676 1.407 -0.003 C2 IZ9 8 IZ9 NAC NAC N 0 1 N N N -65.292 -10.276 23.523 5.706 2.332 -0.006 NAC IZ9 9 IZ9 N3 N3 N 0 1 Y N N -63.042 -10.880 23.264 3.428 1.846 0.002 N3 IZ9 10 IZ9 C4 C4 C 0 1 Y N N -62.042 -11.740 23.423 2.406 0.991 0.005 C4 IZ9 11 IZ9 NAN NAN N 0 1 Y N N -60.756 -11.599 23.043 1.044 1.150 0.010 NAN IZ9 12 IZ9 CAT CAT C 0 1 Y N N -60.141 -12.776 23.400 0.417 -0.073 0.005 CAT IZ9 13 IZ9 CAG CAG C 0 1 N N N -58.734 -13.174 23.248 -1.028 -0.287 0.003 CAG IZ9 14 IZ9 CAF CAF C 0 1 N N N -58.103 -12.727 22.158 -1.867 0.770 0.003 CAF IZ9 15 IZ9 CAQ CAQ C 0 1 Y N N -56.805 -13.327 21.756 -3.323 0.554 0.001 CAQ IZ9 16 IZ9 CAJ CAJ C 0 1 Y N N -56.316 -12.905 20.536 -4.195 1.647 0.000 CAJ IZ9 17 IZ9 CAH CAH C 0 1 Y N N -55.094 -13.384 20.075 -5.558 1.436 -0.002 CAH IZ9 18 IZ9 CAO CAO C 0 1 Y N N -54.385 -14.290 20.853 -6.063 0.148 -0.003 CAO IZ9 19 IZ9 CAA CAA C 0 1 N N N -53.104 -14.781 20.295 -7.554 -0.073 -0.005 CAA IZ9 20 IZ9 CAI CAI C 0 1 Y N N -54.853 -14.729 22.097 -5.206 -0.939 -0.002 CAI IZ9 21 IZ9 CAK CAK C 0 1 Y N N -56.087 -14.238 22.552 -3.841 -0.745 -0.006 CAK IZ9 22 IZ9 HAD1 HAD1 H 0 0 N N N -64.884 -14.461 25.386 3.632 -2.820 -0.005 HAD1 IZ9 23 IZ9 HAD2 HAD2 H 0 0 N N N -63.715 -15.256 24.568 5.267 -2.434 -0.011 HAD2 IZ9 24 IZ9 HAC1 HAC1 H 0 0 N N N -66.145 -10.646 23.891 6.628 2.030 -0.010 HAC1 IZ9 25 IZ9 HAC2 HAC2 H 0 0 N N N -65.068 -9.423 23.995 5.506 3.281 -0.004 HAC2 IZ9 26 IZ9 HAN HAN H 0 1 N N N -60.339 -10.807 22.597 0.587 2.006 0.014 HAN IZ9 27 IZ9 HAG HAG H 0 1 N N N -58.237 -13.795 23.979 -1.425 -1.291 0.002 HAG IZ9 28 IZ9 HAF HAF H 0 1 N N N -58.536 -11.931 21.570 -1.470 1.775 0.004 HAF IZ9 29 IZ9 HAJ HAJ H 0 1 N N N -56.881 -12.204 19.940 -3.803 2.653 0.002 HAJ IZ9 30 IZ9 HAK HAK H 0 1 N N N -56.482 -14.557 23.505 -3.173 -1.594 -0.011 HAK IZ9 31 IZ9 HAH HAH H 0 1 N N N -54.702 -13.055 19.124 -6.233 2.279 -0.002 HAH IZ9 32 IZ9 HAA1 HAA1 H 0 0 N N N -52.286 -14.120 20.617 -7.911 -0.126 -1.033 HAA1 IZ9 33 IZ9 HAA2 HAA2 H 0 0 N N N -52.914 -15.802 20.657 -7.783 -1.007 0.509 HAA2 IZ9 34 IZ9 HAA3 HAA3 H 0 0 N N N -53.160 -14.786 19.196 -8.044 0.754 0.509 HAA3 IZ9 35 IZ9 HAI HAI H 0 1 N N N -54.280 -15.426 22.691 -5.607 -1.942 -0.003 HAI IZ9 36 # 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 IZ9 NAB CAE TRIP N N 1 IZ9 CAE CAS SING N N 2 IZ9 CAS C5 SING Y N 3 IZ9 CAS CAT DOUB Y N 4 IZ9 C5 C6 DOUB Y N 5 IZ9 C5 C4 SING Y N 6 IZ9 C6 NAD SING N N 7 IZ9 C6 N1 SING Y N 8 IZ9 N1 C2 DOUB Y N 9 IZ9 C2 NAC SING N N 10 IZ9 C2 N3 SING Y N 11 IZ9 N3 C4 DOUB Y N 12 IZ9 C4 NAN SING Y N 13 IZ9 NAN CAT SING Y N 14 IZ9 CAT CAG SING N N 15 IZ9 CAG CAF DOUB N E 16 IZ9 CAF CAQ SING N N 17 IZ9 CAQ CAJ SING Y N 18 IZ9 CAQ CAK DOUB Y N 19 IZ9 CAJ CAH DOUB Y N 20 IZ9 CAH CAO SING Y N 21 IZ9 CAO CAA SING N N 22 IZ9 CAO CAI DOUB Y N 23 IZ9 CAI CAK SING Y N 24 IZ9 NAD HAD1 SING N N 25 IZ9 NAD HAD2 SING N N 26 IZ9 NAC HAC1 SING N N 27 IZ9 NAC HAC2 SING N N 28 IZ9 NAN HAN SING N N 29 IZ9 CAG HAG SING N N 30 IZ9 CAF HAF SING N N 31 IZ9 CAJ HAJ SING N N 32 IZ9 CAK HAK SING N N 33 IZ9 CAH HAH SING N N 34 IZ9 CAA HAA1 SING N N 35 IZ9 CAA HAA2 SING N N 36 IZ9 CAA HAA3 SING N N 37 IZ9 CAI HAI SING N N 38 # 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 IZ9 SMILES ACDLabs 12.01 "N#Cc2c1c(nc(nc1nc2\C=C\c3ccc(cc3)C)N)N" IZ9 InChI InChI 1.03 "InChI=1S/C16H14N6/c1-9-2-4-10(5-3-9)6-7-12-11(8-17)13-14(18)21-16(19)22-15(13)20-12/h2-7H,1H3,(H5,18,19,20,21,22)/b7-6+" IZ9 InChIKey InChI 1.03 GLTFAKRWNCSEKE-VOTSOKGWSA-N IZ9 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)/C=C/c2[nH]c3nc(N)nc(N)c3c2C#N" IZ9 SMILES CACTVS 3.385 "Cc1ccc(cc1)C=Cc2[nH]c3nc(N)nc(N)c3c2C#N" IZ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)/C=C/c2c(c3c(nc(nc3[nH]2)N)N)C#N" IZ9 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)C=Cc2c(c3c(nc(nc3[nH]2)N)N)C#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 IZ9 "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-diamino-6-[(E)-2-(4-methylphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" IZ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,4-bis(azanyl)-6-[(E)-2-(4-methylphenyl)ethenyl]-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 IZ9 "Create component" 2014-01-15 EBI IZ9 "Modify name" 2014-01-20 EBI IZ9 "Modify descriptor" 2014-09-05 RCSB IZ9 "Initial release" 2015-01-21 RCSB #