data_CX6 # _chem_comp.id CX6 _chem_comp.name "2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 247.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CX6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2AL4 _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 CX6 O1 O1 O 0 1 N N N 31.958 -16.555 18.355 1.339 1.486 -0.401 O1 CX6 1 CX6 O2 O2 O 0 1 N N N 35.640 -16.353 20.010 1.616 -2.512 -0.390 O2 CX6 2 CX6 N1 N1 N 0 1 N N N 34.087 -17.548 18.823 2.553 -0.502 0.079 N1 CX6 3 CX6 C1 C1 C 0 1 N N R 32.951 -17.514 17.899 2.372 0.928 0.400 C1 CX6 4 CX6 C2 C2 C 0 1 N N N 32.431 -18.933 17.894 3.725 1.581 0.024 C2 CX6 5 CX6 C3 C3 C 0 1 N N N 33.018 -19.574 19.117 4.737 0.473 0.418 C3 CX6 6 CX6 C4 C4 C 0 1 N N N 34.385 -18.893 19.316 3.975 -0.829 0.081 C4 CX6 7 CX6 C5 C5 C 0 1 N N N 34.635 -16.375 19.312 1.500 -1.322 -0.170 C5 CX6 8 CX6 C6 C6 C 0 1 Y N N 33.883 -15.144 18.925 0.194 -0.619 -0.153 C6 CX6 9 CX6 C7 C7 C 0 1 Y N N 32.526 -15.289 18.493 0.190 0.790 -0.246 C7 CX6 10 CX6 C8 C8 C 0 1 Y N N 31.743 -14.150 18.194 -1.019 1.461 -0.181 C8 CX6 11 CX6 C9 C9 C 0 1 Y N N 32.312 -12.876 18.324 -2.219 0.764 -0.041 C9 CX6 12 CX6 C10 C10 C 0 1 Y N N 33.643 -12.709 18.741 -2.215 -0.623 0.031 C10 CX6 13 CX6 C11 C11 C 0 1 Y N N 34.428 -13.851 19.041 -1.006 -1.308 -0.017 C11 CX6 14 CX6 O3 O3 O 0 1 N N N 31.507 -11.767 18.020 -3.349 1.514 0.022 O3 CX6 15 CX6 O4 O4 O 0 1 N N N 34.242 -11.461 18.882 -3.337 -1.379 0.152 O4 CX6 16 CX6 C12 C12 C 0 1 N N N 33.560 -10.421 18.121 -4.400 -0.554 0.619 C12 CX6 17 CX6 C13 C13 C 0 1 N N N 32.063 -10.455 18.303 -4.469 0.688 -0.277 C13 CX6 18 CX6 H1 H1 H 0 1 N N N 33.225 -17.183 16.870 2.157 1.064 1.459 H1 CX6 19 CX6 H21 1H2 H 0 1 N N N 31.319 -19.004 17.838 3.895 2.488 0.605 H21 CX6 20 CX6 H22 2H2 H 0 1 N N N 32.644 -19.486 16.949 3.773 1.790 -1.045 H22 CX6 21 CX6 H31 1H3 H 0 1 N N N 32.355 -19.523 20.012 4.966 0.521 1.483 H31 CX6 22 CX6 H32 2H3 H 0 1 N N N 33.073 -20.686 19.059 5.647 0.552 -0.177 H32 CX6 23 CX6 H41 1H4 H 0 1 N N N 35.252 -19.402 18.835 4.182 -1.587 0.837 H41 CX6 24 CX6 H42 2H4 H 0 1 N N N 34.805 -18.946 20.347 4.275 -1.190 -0.903 H42 CX6 25 CX6 H8 H8 H 0 1 N N N 30.696 -14.254 17.861 -1.034 2.539 -0.240 H8 CX6 26 CX6 H11 H11 H 0 1 N N N 35.474 -13.732 19.368 -0.995 -2.385 0.050 H11 CX6 27 CX6 H121 1H12 H 0 0 N N N 33.970 -9.413 18.364 -4.208 -0.254 1.649 H121 CX6 28 CX6 H122 2H12 H 0 0 N N N 33.833 -10.470 17.041 -5.342 -1.100 0.564 H122 CX6 29 CX6 H131 1H13 H 0 0 N N N 31.564 -9.665 17.694 -5.392 1.234 -0.079 H131 CX6 30 CX6 H132 2H13 H 0 0 N N N 31.771 -10.104 19.320 -4.436 0.388 -1.324 H132 CX6 31 # 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 CX6 O1 C1 SING N N 1 CX6 O1 C7 SING N N 2 CX6 O2 C5 DOUB N N 3 CX6 N1 C1 SING N N 4 CX6 N1 C4 SING N N 5 CX6 N1 C5 SING N N 6 CX6 C1 C2 SING N N 7 CX6 C1 H1 SING N N 8 CX6 C2 C3 SING N N 9 CX6 C2 H21 SING N N 10 CX6 C2 H22 SING N N 11 CX6 C3 C4 SING N N 12 CX6 C3 H31 SING N N 13 CX6 C3 H32 SING N N 14 CX6 C4 H41 SING N N 15 CX6 C4 H42 SING N N 16 CX6 C5 C6 SING N N 17 CX6 C6 C7 DOUB Y N 18 CX6 C6 C11 SING Y N 19 CX6 C7 C8 SING Y N 20 CX6 C8 C9 DOUB Y N 21 CX6 C8 H8 SING N N 22 CX6 C9 C10 SING Y N 23 CX6 C9 O3 SING N N 24 CX6 C10 C11 DOUB Y N 25 CX6 C10 O4 SING N N 26 CX6 C11 H11 SING N N 27 CX6 O3 C13 SING N N 28 CX6 O4 C12 SING N N 29 CX6 C12 C13 SING N N 30 CX6 C12 H121 SING N N 31 CX6 C12 H122 SING N N 32 CX6 C13 H131 SING N N 33 CX6 C13 H132 SING N N 34 # 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 CX6 SMILES ACDLabs 10.04 "O=C1c3c(OC2N1CCC2)cc4OCCOc4c3" CX6 SMILES_CANONICAL CACTVS 3.341 "O=C1N2CCC[C@H]2Oc3cc4OCCOc4cc13" CX6 SMILES CACTVS 3.341 "O=C1N2CCC[CH]2Oc3cc4OCCOc4cc13" CX6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c2c(cc3c1OCCO3)O[C@@H]4CCCN4C2=O" CX6 SMILES "OpenEye OEToolkits" 1.5.0 "c1c2c(cc3c1OCCO3)OC4CCCN4C2=O" CX6 InChI InChI 1.03 "InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1" CX6 InChIKey InChI 1.03 RQEPVMAYUINZRE-GFCCVEGCSA-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 CX6 "SYSTEMATIC NAME" ACDLabs 10.04 "(6aR)-2,3,6a,7,8,9-hexahydro-11H-[1,4]dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-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 CX6 "Create component" 2005-08-18 RCSB CX6 "Modify descriptor" 2011-06-04 RCSB #