data_0SY # _chem_comp.id 0SY _chem_comp.name "2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-24 _chem_comp.pdbx_modified_date 2012-10-26 _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 213.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0SY _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 4F9B _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 0SY CAF CAF C 0 1 Y N N 29.739 -14.677 29.545 0.288 0.951 -0.007 CAF 0SY 1 0SY CAO CAO C 0 1 Y N N 30.801 -13.940 29.952 1.582 0.419 0.059 CAO 0SY 2 0SY CAL CAL C 0 1 N N N 32.125 -14.192 30.062 2.909 1.059 0.054 CAL 0SY 3 0SY OAA OAA O 0 1 N N N 32.597 -15.301 29.824 3.040 2.258 0.212 OAA 0SY 4 0SY NAJ NAJ N 0 1 N N N 33.021 -13.215 30.507 3.975 0.246 -0.136 NAJ 0SY 5 0SY CAG CAG C 0 1 N N N 32.598 -11.860 30.880 3.837 -1.159 -0.496 CAG 0SY 6 0SY CAH CAH C 0 1 N N N 31.108 -11.628 30.745 2.679 -1.848 0.226 CAH 0SY 7 0SY CAP CAP C 0 1 Y N N 30.312 -12.715 30.279 1.460 -0.964 0.143 CAP 0SY 8 0SY NAK NAK N 0 1 Y N N 28.989 -12.657 30.075 0.161 -1.267 0.132 NAK 0SY 9 0SY CAN CAN C 0 1 Y N N 28.648 -13.858 29.575 -0.574 -0.105 0.040 CAN 0SY 10 0SY CAM CAM C 0 1 Y N N 27.366 -14.192 29.288 -2.049 -0.017 -0.002 CAM 0SY 11 0SY CAD CAD C 0 1 Y N N 26.979 -15.506 28.974 -2.840 -1.171 0.060 CAD 0SY 12 0SY CAB CAB C 0 1 Y N N 25.644 -15.816 28.710 -4.212 -1.043 0.024 CAB 0SY 13 0SY NAI NAI N 0 1 Y N N 24.663 -14.809 28.767 -4.780 0.145 -0.068 NAI 0SY 14 0SY CAC CAC C 0 1 Y N N 25.040 -13.471 29.082 -4.072 1.257 -0.128 CAC 0SY 15 0SY CAE CAE C 0 1 Y N N 26.384 -13.192 29.337 -2.694 1.222 -0.098 CAE 0SY 16 0SY H1 H1 H 0 1 N N N 29.753 -15.716 29.252 0.024 1.996 -0.077 H1 0SY 17 0SY H2 H2 H 0 1 N N N 33.991 -13.449 30.574 4.866 0.614 -0.027 H2 0SY 18 0SY H3 H3 H 0 1 N N N 32.883 -11.683 31.928 3.674 -1.231 -1.571 H3 0SY 19 0SY H4 H4 H 0 1 N N N 30.967 -10.792 30.044 2.469 -2.805 -0.251 H4 0SY 20 0SY H5 H5 H 0 1 N N N 28.382 -11.883 30.256 -0.207 -2.163 0.182 H5 0SY 21 0SY H6 H6 H 0 1 N N N 27.725 -16.286 28.936 -2.382 -2.146 0.134 H6 0SY 22 0SY H7 H7 H 0 1 N N N 25.364 -16.829 28.462 -4.831 -1.927 0.070 H7 0SY 23 0SY H8 H8 H 0 1 N N N 24.299 -12.687 29.123 -4.579 2.208 -0.203 H8 0SY 24 0SY H9 H9 H 0 1 N N N 26.675 -12.180 29.578 -2.121 2.136 -0.143 H9 0SY 25 0SY H10 H10 H 0 1 N N N 33.121 -11.142 30.231 4.763 -1.677 -0.246 H10 0SY 26 0SY H11 H11 H 0 1 N N N 30.728 -11.343 31.737 2.944 -2.010 1.271 H11 0SY 27 # 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 0SY CAB NAI DOUB Y N 1 0SY CAB CAD SING Y N 2 0SY NAI CAC SING Y N 3 0SY CAD CAM DOUB Y N 4 0SY CAC CAE DOUB Y N 5 0SY CAM CAE SING Y N 6 0SY CAM CAN SING N N 7 0SY CAF CAN DOUB Y N 8 0SY CAF CAO SING Y N 9 0SY CAN NAK SING Y N 10 0SY OAA CAL DOUB N N 11 0SY CAO CAL SING N N 12 0SY CAO CAP DOUB Y N 13 0SY CAL NAJ SING N N 14 0SY NAK CAP SING Y N 15 0SY CAP CAH SING N N 16 0SY NAJ CAG SING N N 17 0SY CAH CAG SING N N 18 0SY CAF H1 SING N N 19 0SY NAJ H2 SING N N 20 0SY CAG H3 SING N N 21 0SY CAH H4 SING N N 22 0SY NAK H5 SING N N 23 0SY CAD H6 SING N N 24 0SY CAB H7 SING N N 25 0SY CAC H8 SING N N 26 0SY CAE H9 SING N N 27 0SY CAG H10 SING N N 28 0SY CAH H11 SING N N 29 # 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 0SY SMILES ACDLabs 12.01 "O=C2c1cc(nc1CCN2)c3ccncc3" 0SY InChI InChI 1.03 "InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)" 0SY InChIKey InChI 1.03 DKXHSOUZPMHNIZ-UHFFFAOYSA-N 0SY SMILES_CANONICAL CACTVS 3.370 "O=C1NCCc2[nH]c(cc12)c3ccncc3" 0SY SMILES CACTVS 3.370 "O=C1NCCc2[nH]c(cc12)c3ccncc3" 0SY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cnccc1c2cc3c([nH]2)CCNC3=O" 0SY SMILES "OpenEye OEToolkits" 1.7.6 "c1cnccc1c2cc3c([nH]2)CCNC3=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 0SY "SYSTEMATIC NAME" ACDLabs 12.01 "2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one" 0SY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-pyridin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0SY "Create component" 2012-05-24 RCSB 0SY "Initial release" 2012-10-26 RCSB #