data_53Y # _chem_comp.id 53Y _chem_comp.name "pyrrolo[1,2-a]quinoxalin-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-23 _chem_comp.pdbx_modified_date 2015-11-13 _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 184.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 53Y _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 5CI8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 53Y C10 C1 C 0 1 Y N N 16.433 -22.988 -8.862 -2.604 1.879 -0.000 C10 53Y 1 53Y C01 C2 C 0 1 Y N N 14.157 -21.902 -3.538 3.026 1.169 0.000 C01 53Y 2 53Y C02 C3 C 0 1 Y N N 14.133 -23.008 -2.641 3.400 -0.163 -0.000 C02 53Y 3 53Y C03 C4 C 0 1 Y N N 14.695 -24.263 -3.054 2.440 -1.155 -0.001 C03 53Y 4 53Y C04 C5 C 0 1 Y N N 15.222 -24.416 -4.459 1.092 -0.818 -0.000 C04 53Y 5 53Y C05 C6 C 0 1 Y N N 15.219 -23.330 -5.314 0.716 0.524 0.000 C05 53Y 6 53Y C06 C7 C 0 1 Y N N 14.656 -22.046 -4.838 1.689 1.515 0.000 C06 53Y 7 53Y N01 N1 N 0 1 N N N 15.770 -25.711 -4.958 0.127 -1.826 0.001 N01 53Y 8 53Y C07 C8 C 0 1 N N N 16.251 -25.843 -6.271 -1.185 -1.518 0.000 C07 53Y 9 53Y C08 C9 C 0 1 Y N N 16.270 -24.681 -7.117 -1.597 -0.113 -0.000 C08 53Y 10 53Y N N2 N 0 1 Y N N 15.768 -23.471 -6.679 -0.637 0.878 0.000 N 53Y 11 53Y C09 C10 C 0 1 Y N N 16.676 -24.312 -8.461 -2.831 0.500 -0.000 C09 53Y 12 53Y C C11 C 0 1 Y N N 15.886 -22.557 -7.710 -1.264 2.081 0.000 C 53Y 13 53Y O O1 O 0 1 N N N 16.794 -27.072 -6.708 -2.022 -2.402 0.000 O 53Y 14 53Y H07 H1 H 0 1 N N N 16.624 -22.479 -9.795 -3.363 2.648 -0.004 H07 53Y 15 53Y H01 H2 H 0 1 N N N 13.786 -20.942 -3.212 3.782 1.941 0.001 H01 53Y 16 53Y H02 H3 H 0 1 N N N 13.696 -22.904 -1.659 4.447 -0.428 0.000 H02 53Y 17 53Y H03 H4 H 0 1 N N N 14.740 -25.092 -2.363 2.737 -2.194 -0.002 H03 53Y 18 53Y H04 H5 H 0 1 N N N 14.630 -21.201 -5.510 1.401 2.555 0.001 H04 53Y 19 53Y H05 H6 H 0 1 N N N 15.795 -26.501 -4.345 0.403 -2.756 -0.000 H05 53Y 20 53Y H06 H7 H 0 1 N N N 17.145 -25.025 -9.124 -3.792 0.007 -0.001 H06 53Y 21 53Y H H8 H 0 1 N N N 15.552 -21.536 -7.595 -0.774 3.044 0.000 H 53Y 22 # 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 53Y C10 C09 SING Y N 1 53Y C10 C DOUB Y N 2 53Y C09 C08 DOUB Y N 3 53Y C N SING Y N 4 53Y C08 N SING Y N 5 53Y C08 C07 SING N N 6 53Y O C07 DOUB N N 7 53Y N C05 SING N N 8 53Y C07 N01 SING N N 9 53Y C05 C06 SING Y N 10 53Y C05 C04 DOUB Y N 11 53Y N01 C04 SING N N 12 53Y C06 C01 DOUB Y N 13 53Y C04 C03 SING Y N 14 53Y C01 C02 SING Y N 15 53Y C03 C02 DOUB Y N 16 53Y C10 H07 SING N N 17 53Y C01 H01 SING N N 18 53Y C02 H02 SING N N 19 53Y C03 H03 SING N N 20 53Y C06 H04 SING N N 21 53Y N01 H05 SING N N 22 53Y C09 H06 SING N N 23 53Y C H SING N N 24 # 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 53Y SMILES ACDLabs 12.01 "c3cc2C(Nc1ccccc1n2c3)=O" 53Y InChI InChI 1.03 "InChI=1S/C11H8N2O/c14-11-10-6-3-7-13(10)9-5-2-1-4-8(9)12-11/h1-7H,(H,12,14)" 53Y InChIKey InChI 1.03 LINHQLFBBDHSEJ-UHFFFAOYSA-N 53Y SMILES_CANONICAL CACTVS 3.385 O=C1Nc2ccccc2n3cccc13 53Y SMILES CACTVS 3.385 O=C1Nc2ccccc2n3cccc13 53Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc-2c(c1)NC(=O)c3n2ccc3" 53Y SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc-2c(c1)NC(=O)c3n2ccc3" # 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 53Y "SYSTEMATIC NAME" ACDLabs 12.01 "pyrrolo[1,2-a]quinoxalin-4(5H)-one" 53Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5H-pyrrolo[1,2-a]quinoxalin-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 53Y "Create component" 2015-07-23 PDBJ 53Y "Initial release" 2015-11-18 RCSB #