data_42A # _chem_comp.id 42A _chem_comp.name "1H-pyrrolo[2,3-b]pyridine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-19 _chem_comp.pdbx_modified_date 2015-08-07 _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 143.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 42A _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 4XP0 _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 42A NAA N1 N 0 1 N N N -13.108 10.725 39.845 -3.497 1.166 -0.000 NAA 42A 1 42A CAB C1 C 0 1 N N N -14.119 10.211 40.201 -2.546 0.545 -0.001 CAB 42A 2 42A CAI C2 C 0 1 Y N N -15.353 9.578 40.635 -1.347 -0.237 -0.001 CAI 42A 3 42A CAJ C3 C 0 1 Y N N -16.317 10.179 41.322 0.037 0.267 -0.000 CAJ 42A 4 42A CAE C4 C 0 1 Y N N -16.445 11.428 41.771 0.609 1.538 0.000 CAE 42A 5 42A CAC C5 C 0 1 Y N N -17.588 11.793 42.472 1.990 1.630 0.001 CAC 42A 6 42A CAD C6 C 0 1 Y N N -18.577 10.848 42.682 2.747 0.470 0.000 CAD 42A 7 42A NAG N2 N 0 1 Y N N -18.397 9.564 42.176 2.184 -0.720 -0.001 NAG 42A 8 42A CAK C7 C 0 1 Y N N -17.276 9.260 41.513 0.866 -0.868 -0.001 CAK 42A 9 42A NAH N3 N 0 1 Y N N -16.879 8.115 40.957 0.046 -1.973 -0.002 NAH 42A 10 42A CAF C8 C 0 1 Y N N -15.685 8.309 40.402 -1.260 -1.598 0.003 CAF 42A 11 42A H1 H1 H 0 1 N N N -15.664 12.152 41.591 -0.007 2.425 0.000 H1 42A 12 42A H2 H2 H 0 1 N N N -17.703 12.799 42.847 2.472 2.596 0.001 H2 42A 13 42A H3 H3 H 0 1 N N N -19.473 11.102 43.229 3.825 0.543 0.001 H3 42A 14 42A H4 H4 H 0 1 N N N -17.391 7.256 40.957 0.357 -2.892 -0.002 H4 42A 15 42A H5 H5 H 0 1 N N N -15.098 7.578 39.866 -2.101 -2.274 0.008 H5 42A 16 # 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 42A NAA CAB TRIP N N 1 42A CAB CAI SING N N 2 42A CAF CAI DOUB Y N 3 42A CAF NAH SING Y N 4 42A CAI CAJ SING Y N 5 42A NAH CAK SING Y N 6 42A CAJ CAK DOUB Y N 7 42A CAJ CAE SING Y N 8 42A CAK NAG SING Y N 9 42A CAE CAC DOUB Y N 10 42A NAG CAD DOUB Y N 11 42A CAC CAD SING Y N 12 42A CAE H1 SING N N 13 42A CAC H2 SING N N 14 42A CAD H3 SING N N 15 42A NAH H4 SING N N 16 42A CAF H5 SING N N 17 # 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 42A SMILES ACDLabs 12.01 N#Cc2c1cccnc1nc2 42A InChI InChI 1.03 "InChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11)" 42A InChIKey InChI 1.03 MUCWDACENIACBH-UHFFFAOYSA-N 42A SMILES_CANONICAL CACTVS 3.385 "N#Cc1c[nH]c2ncccc12" 42A SMILES CACTVS 3.385 "N#Cc1c[nH]c2ncccc12" 42A SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c[nH]c2nc1)C#N" 42A SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(c[nH]c2nc1)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 42A "SYSTEMATIC NAME" ACDLabs 12.01 "1H-pyrrolo[2,3-b]pyridine-3-carbonitrile" 42A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1H-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 42A "Create component" 2015-01-19 EBI 42A "Initial release" 2015-08-12 RCSB #