data_1LB # _chem_comp.id 1LB _chem_comp.name "(2S)-2-cyano-3-(1H-indazol-5-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-18 _chem_comp.pdbx_modified_date 2013-04-05 _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 214.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1LB _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 4JG6 _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 1LB C01 C01 C 0 1 N N S 11.935 -27.302 21.198 -2.137 -0.180 0.315 C01 1LB 1 1LB C02 C02 C 0 1 N N N 12.599 -26.640 22.296 -2.127 1.271 0.563 C02 1LB 2 1LB N03 N03 N 0 1 N N N 13.128 -26.115 23.164 -2.120 2.391 0.754 N03 1LB 3 1LB C04 C04 C 0 1 N N N 12.849 -27.292 19.959 -3.553 -0.642 0.091 C04 1LB 4 1LB N05 N05 N 0 1 N N N 12.279 -27.187 18.643 -4.479 -0.470 1.055 N05 1LB 5 1LB O06 O06 O 0 1 N N N 13.990 -27.368 20.087 -3.861 -1.168 -0.958 O06 1LB 6 1LB C07 C07 C 0 1 N N N 11.560 -28.758 21.523 -1.296 -0.491 -0.925 C07 1LB 7 1LB C08 C08 C 0 1 Y N N 12.622 -29.828 21.290 0.145 -0.142 -0.656 C08 1LB 8 1LB C09 C09 C 0 1 Y N N 12.756 -30.424 20.016 0.608 1.137 -0.940 C09 1LB 9 1LB C10 C10 C 0 1 Y N N 13.738 -31.411 19.800 1.909 1.478 -0.704 C10 1LB 10 1LB C11 C11 C 0 1 Y N N 14.609 -31.812 20.891 2.788 0.537 -0.174 C11 1LB 11 1LB N12 N12 N 0 1 Y N N 15.594 -32.696 20.963 4.115 0.563 0.168 N12 1LB 12 1LB N13 N13 N 0 1 Y N N 16.105 -32.715 22.187 4.484 -0.691 0.664 N13 1LB 13 1LB C14 C14 C 0 1 Y N N 15.460 -31.840 22.939 3.461 -1.497 0.649 C14 1LB 14 1LB C15 C15 C 0 1 Y N N 14.471 -31.218 22.149 2.321 -0.760 0.114 C15 1LB 15 1LB C16 C16 C 0 1 Y N N 13.483 -30.225 22.365 0.981 -1.084 -0.131 C16 1LB 16 1LB H011 H011 H 0 0 N N N 11.012 -26.758 20.948 -1.718 -0.699 1.177 H011 1LB 17 1LB H051 H051 H 0 0 N N N 12.874 -27.180 17.839 -5.391 -0.768 0.911 H051 1LB 18 1LB H052 H052 H 0 0 N N N 11.287 -27.121 18.531 -4.233 -0.049 1.894 H052 1LB 19 1LB H071 H071 H 0 0 N N N 11.281 -28.797 22.586 -1.375 -1.553 -1.161 H071 1LB 20 1LB H072 H072 H 0 0 N N N 10.688 -29.019 20.905 -1.661 0.096 -1.768 H072 1LB 21 1LB H091 H091 H 0 0 N N N 12.106 -30.123 19.208 -0.070 1.870 -1.352 H091 1LB 22 1LB H101 H101 H 0 0 N N N 13.843 -31.868 18.827 2.256 2.476 -0.930 H101 1LB 23 1LB H121 H121 H 0 0 N N N 15.907 -33.267 20.204 4.703 1.329 0.080 H121 1LB 24 1LB H141 H141 H 0 0 N N N 15.657 -31.636 23.981 3.457 -2.527 0.974 H141 1LB 25 1LB H161 H161 H 0 0 N N N 13.379 -29.768 23.338 0.613 -2.075 0.091 H161 1LB 26 # 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 1LB N05 C04 SING N N 1 1LB C10 C09 DOUB Y N 2 1LB C10 C11 SING Y N 3 1LB C04 O06 DOUB N N 4 1LB C04 C01 SING N N 5 1LB C09 C08 SING Y N 6 1LB C11 N12 SING Y N 7 1LB C11 C15 DOUB Y N 8 1LB N12 N13 SING Y N 9 1LB C01 C07 SING N N 10 1LB C01 C02 SING N N 11 1LB C08 C07 SING N N 12 1LB C08 C16 DOUB Y N 13 1LB C15 C16 SING Y N 14 1LB C15 C14 SING Y N 15 1LB N13 C14 DOUB Y N 16 1LB C02 N03 TRIP N N 17 1LB C01 H011 SING N N 18 1LB N05 H051 SING N N 19 1LB N05 H052 SING N N 20 1LB C07 H071 SING N N 21 1LB C07 H072 SING N N 22 1LB C09 H091 SING N N 23 1LB C10 H101 SING N N 24 1LB N12 H121 SING N N 25 1LB C14 H141 SING N N 26 1LB C16 H161 SING N N 27 # 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 1LB SMILES ACDLabs 12.01 "N#CC(C(=O)N)Cc1cc2c(cc1)nnc2" 1LB InChI InChI 1.03 "InChI=1S/C11H10N4O/c12-5-8(11(13)16)3-7-1-2-10-9(4-7)6-14-15-10/h1-2,4,6,8H,3H2,(H2,13,16)(H,14,15)/t8-/m0/s1" 1LB InChIKey InChI 1.03 LSZLZUAHIJIGOY-QMMMGPOBSA-N 1LB SMILES_CANONICAL CACTVS 3.370 "NC(=O)[C@@H](Cc1ccc2[nH]ncc2c1)C#N" 1LB SMILES CACTVS 3.370 "NC(=O)[CH](Cc1ccc2[nH]ncc2c1)C#N" 1LB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1C[C@@H](C#N)C(=O)N)cn[nH]2" 1LB SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1CC(C#N)C(=O)N)cn[nH]2" # 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 1LB "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-cyano-3-(1H-indazol-5-yl)propanamide" 1LB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-cyano-3-(1H-indazol-5-yl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1LB "Create component" 2013-03-18 RCSB 1LB "Initial release" 2013-04-10 RCSB #