data_A3K # _chem_comp.id A3K _chem_comp.name "6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-10 _chem_comp.pdbx_modified_date 2017-10-20 _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 248.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A3K _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 5OPU _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 A3K C01 C1 C 0 1 N N N 5.705 -5.872 13.822 4.276 1.795 -1.228 C01 A3K 1 A3K C23 C2 C 0 1 Y N N 5.218 -6.099 15.286 3.330 0.957 -0.406 C23 A3K 2 A3K C21 C3 C 0 1 Y N N 5.153 -5.001 16.175 1.969 1.159 -0.504 C21 A3K 3 A3K C24 C4 C 0 1 Y N N 4.854 -7.354 15.661 3.829 -0.017 0.440 C24 A3K 4 A3K C26 C5 C 0 1 Y N N 4.405 -7.615 16.994 2.966 -0.791 1.196 C26 A3K 5 A3K C28 C6 C 0 1 Y N N 4.308 -6.560 17.844 1.603 -0.594 1.111 C28 A3K 6 A3K C30 C7 C 0 1 Y N N 4.707 -5.278 17.535 1.095 0.384 0.256 C30 A3K 7 A3K C31 C8 C 0 1 Y N N 4.608 -4.094 18.413 -0.368 0.596 0.156 C31 A3K 8 A3K C15 C9 C 0 1 Y N N 5.639 -3.115 18.589 -1.245 -0.482 -0.056 C15 A3K 9 A3K C19 C10 C 0 1 Y N N 3.379 -3.908 18.983 -0.918 1.871 0.276 C19 A3K 10 A3K C18 C11 C 0 1 Y N N 3.271 -2.695 19.800 -2.298 2.025 0.176 C18 A3K 11 A3K N05 N1 N 0 1 N N N 2.078 -2.504 20.358 -2.850 3.296 0.295 N05 A3K 12 A3K N17 N2 N 0 1 Y N N 4.195 -1.772 19.954 -3.095 0.990 -0.030 N17 A3K 13 A3K C16 C12 C 0 1 Y N N 5.420 -1.977 19.414 -2.625 -0.247 -0.146 C16 A3K 14 A3K N13 N3 N 0 1 Y N N 6.482 -1.217 19.325 -3.235 -1.463 -0.353 N13 A3K 15 A3K C10 C13 C 0 1 Y N N 7.465 -1.786 18.630 -2.309 -2.458 -0.399 C10 A3K 16 A3K C12 C14 C 0 1 Y N N 6.969 -2.976 18.175 -1.064 -1.933 -0.225 C12 A3K 17 A3K C09 C15 C 0 1 N N N 7.806 -3.800 17.299 0.176 -2.650 -0.209 C09 A3K 18 A3K N08 N4 N 0 1 N N N 8.470 -4.491 16.652 1.158 -3.220 -0.197 N08 A3K 19 A3K H1 H1 H 0 1 N N N 4.844 -5.630 13.182 4.452 1.309 -2.187 H1 A3K 20 A3K H2 H2 H 0 1 N N N 6.424 -5.040 13.800 3.839 2.779 -1.394 H2 A3K 21 A3K H3 H3 H 0 1 N N N 6.191 -6.786 13.452 5.222 1.902 -0.696 H3 A3K 22 A3K H4 H4 H 0 1 N N N 5.421 -4.003 15.861 1.581 1.918 -1.168 H4 A3K 23 A3K H5 H5 H 0 1 N N N 4.904 -8.162 14.946 4.895 -0.175 0.510 H5 A3K 24 A3K H6 H6 H 0 1 N N N 4.152 -8.615 17.313 3.361 -1.551 1.855 H6 A3K 25 A3K H7 H7 H 0 1 N N N 3.892 -6.737 18.825 0.931 -1.198 1.702 H7 A3K 26 A3K H8 H8 H 0 1 N N N 2.558 -4.596 18.843 -0.283 2.727 0.444 H8 A3K 27 A3K H9 H9 H 0 1 N N N 2.071 -1.628 20.840 -2.275 4.062 0.445 H9 A3K 28 A3K H10 H10 H 0 1 N N N 1.375 -2.499 19.647 -3.810 3.415 0.227 H10 A3K 29 A3K H11 H11 H 0 1 N N N 6.548 -0.307 19.735 -4.191 -1.592 -0.451 H11 A3K 30 A3K H12 H12 H 0 1 N N N 8.454 -1.388 18.460 -2.528 -3.504 -0.550 H12 A3K 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 A3K C01 C23 SING N N 1 A3K C23 C24 DOUB Y N 2 A3K C23 C21 SING Y N 3 A3K C24 C26 SING Y N 4 A3K C21 C30 DOUB Y N 5 A3K N08 C09 TRIP N N 6 A3K C26 C28 DOUB Y N 7 A3K C09 C12 SING N N 8 A3K C30 C28 SING Y N 9 A3K C30 C31 SING N N 10 A3K C12 C15 SING Y N 11 A3K C12 C10 DOUB Y N 12 A3K C31 C15 DOUB Y N 13 A3K C31 C19 SING Y N 14 A3K C15 C16 SING Y N 15 A3K C10 N13 SING Y N 16 A3K C19 C18 DOUB Y N 17 A3K N13 C16 SING Y N 18 A3K C16 N17 DOUB Y N 19 A3K C18 N17 SING Y N 20 A3K C18 N05 SING N N 21 A3K C01 H1 SING N N 22 A3K C01 H2 SING N N 23 A3K C01 H3 SING N N 24 A3K C21 H4 SING N N 25 A3K C24 H5 SING N N 26 A3K C26 H6 SING N N 27 A3K C28 H7 SING N N 28 A3K C19 H8 SING N N 29 A3K N05 H9 SING N N 30 A3K N05 H10 SING N N 31 A3K N13 H11 SING N N 32 A3K C10 H12 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 A3K InChI InChI 1.03 "InChI=1S/C15H12N4/c1-9-3-2-4-10(5-9)12-6-13(17)19-15-14(12)11(7-16)8-18-15/h2-6,8H,1H3,(H3,17,18,19)" A3K InChIKey InChI 1.03 KWTGXMXCSXFSJX-UHFFFAOYSA-N A3K SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23" A3K SMILES CACTVS 3.385 "Cc1cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23" A3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)N" A3K SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)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 A3K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-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 A3K "Create component" 2017-08-10 EBI A3K "Initial release" 2017-10-25 RCSB #