data_CGJ # _chem_comp.id CGJ _chem_comp.name "1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 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 2017-08-31 _chem_comp.pdbx_modified_date 2017-10-06 _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 201.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CGJ _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 6AU2 _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 CGJ C4 C1 C 0 1 N N N 16.753 59.013 8.409 -0.577 1.690 -1.108 C4 CGJ 1 CGJ C5 C2 C 0 1 Y N N 16.760 59.636 7.041 -1.317 0.555 -0.467 C5 CGJ 2 CGJ C6 C3 C 0 1 Y N N 17.950 60.069 6.465 -2.694 0.535 -0.402 C6 CGJ 3 CGJ N1 N1 N 0 1 Y N N 12.885 59.215 8.565 2.675 0.608 0.400 N1 CGJ 4 CGJ C7 C4 C 0 1 Y N N 17.968 60.552 5.167 -3.343 -0.561 0.139 C7 CGJ 5 CGJ C8 C5 C 0 1 Y N N 16.806 60.607 4.426 -2.619 -1.638 0.616 C8 CGJ 6 CGJ N2 N2 N 0 1 Y N N 14.344 59.408 6.927 0.807 -0.382 0.078 N2 CGJ 7 CGJ C9 C6 C 0 1 Y N N 15.602 60.209 4.981 -1.236 -1.611 0.582 C9 CGJ 8 CGJ C10 C7 C 0 1 Y N N 15.584 59.742 6.294 -0.587 -0.512 0.057 C10 CGJ 9 CGJ C C8 C 0 1 N N N 13.165 58.083 5.111 1.658 -2.635 -0.760 C CGJ 10 CGJ C1 C9 C 0 1 Y N N 13.267 58.674 6.470 1.803 -1.224 -0.249 C1 CGJ 11 CGJ C2 C10 C 0 1 Y N N 14.044 59.719 8.234 1.391 0.780 0.491 C2 CGJ 12 CGJ N N3 N 0 1 Y N N 12.388 58.546 7.431 2.925 -0.579 -0.038 N CGJ 13 CGJ O O1 O 0 1 N N N 16.135 59.783 9.448 -0.016 2.621 -0.170 O CGJ 14 CGJ C3 C11 C 0 1 N N N 14.987 60.501 9.056 0.613 1.979 0.950 C3 CGJ 15 CGJ H1 H1 H 0 1 N N N 16.220 58.053 8.339 0.229 1.281 -1.717 H1 CGJ 16 CGJ H2 H2 H 0 1 N N N 17.798 58.831 8.701 -1.266 2.227 -1.760 H2 CGJ 17 CGJ H3 H3 H 0 1 N N N 18.867 60.028 7.034 -3.265 1.373 -0.772 H3 CGJ 18 CGJ H4 H4 H 0 1 N N N 18.898 60.888 4.732 -4.422 -0.575 0.189 H4 CGJ 19 CGJ H5 H5 H 0 1 N N N 16.836 60.963 3.407 -3.133 -2.500 1.015 H5 CGJ 20 CGJ H6 H6 H 0 1 N N N 14.690 60.260 4.405 -0.667 -2.446 0.965 H6 CGJ 21 CGJ H7 H7 H 0 1 N N N 12.228 57.513 5.028 1.603 -2.623 -1.848 H7 CGJ 22 CGJ H8 H8 H 0 1 N N N 13.173 58.887 4.360 2.519 -3.225 -0.446 H8 CGJ 23 CGJ H9 H9 H 0 1 N N N 14.019 57.412 4.938 0.748 -3.076 -0.354 H9 CGJ 24 CGJ H10 H10 H 0 1 N N N 15.309 61.378 8.475 -0.150 1.663 1.661 H10 CGJ 25 CGJ H11 H11 H 0 1 N N N 14.461 60.835 9.963 1.289 2.684 1.434 H11 CGJ 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 CGJ C8 C9 SING Y N 1 CGJ C8 C7 DOUB Y N 2 CGJ C9 C10 DOUB Y N 3 CGJ C C1 SING N N 4 CGJ C7 C6 SING Y N 5 CGJ C10 N2 SING N N 6 CGJ C10 C5 SING Y N 7 CGJ C6 C5 DOUB Y N 8 CGJ C1 N2 SING Y N 9 CGJ C1 N DOUB Y N 10 CGJ N2 C2 SING Y N 11 CGJ C5 C4 SING N N 12 CGJ N N1 SING Y N 13 CGJ C2 N1 DOUB Y N 14 CGJ C2 C3 SING N N 15 CGJ C4 O SING N N 16 CGJ C4 H1 SING N N 17 CGJ C4 H2 SING N N 18 CGJ C6 H3 SING N N 19 CGJ C7 H4 SING N N 20 CGJ C8 H5 SING N N 21 CGJ C9 H6 SING N N 22 CGJ C H7 SING N N 23 CGJ C H8 SING N N 24 CGJ C H9 SING N N 25 CGJ C3 H10 SING N N 26 CGJ C3 H11 SING N N 27 CGJ C3 O SING N N 28 # 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 CGJ SMILES ACDLabs 12.01 "C2OCc1nnc(n1c3c2cccc3)C" CGJ InChI InChI 1.03 "InChI=1S/C11H11N3O/c1-8-12-13-11-7-15-6-9-4-2-3-5-10(9)14(8)11/h2-5H,6-7H2,1H3" CGJ InChIKey InChI 1.03 HEEIZXCFEVISIX-UHFFFAOYSA-N CGJ SMILES_CANONICAL CACTVS 3.385 Cc1nnc2COCc3ccccc3n12 CGJ SMILES CACTVS 3.385 Cc1nnc2COCc3ccccc3n12 CGJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1nnc2n1-c3ccccc3COC2 CGJ SMILES "OpenEye OEToolkits" 2.0.6 Cc1nnc2n1-c3ccccc3COC2 # 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 CGJ "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine" CGJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CGJ "Create component" 2017-08-31 RCSB CGJ "Initial release" 2017-10-11 RCSB #