data_6EL # _chem_comp.id 6EL _chem_comp.name "2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-11 _chem_comp.pdbx_modified_date 2018-02-02 _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 258.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6EL _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 5B5C _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 6EL O O1 O 0 1 N N N -18.732 39.122 1.981 -1.309 0.163 2.054 O 6EL 1 6EL C C1 C 0 1 N N N -19.091 38.062 2.480 -1.927 -0.039 1.030 C 6EL 2 6EL NE2 N1 N 0 1 N N N -19.708 37.135 1.735 -3.201 0.370 0.939 NE2 6EL 3 6EL CD C2 C 0 1 N N N -20.198 35.965 2.286 -3.940 0.191 -0.166 CD 6EL 4 6EL OE1 O2 O 0 1 N N N -20.787 35.166 1.567 -5.084 0.593 -0.188 OE1 6EL 5 6EL CG C3 C 0 1 N N N -20.045 35.653 3.781 -3.377 -0.500 -1.380 CG 6EL 6 6EL CB C4 C 0 1 N N N -18.971 36.528 4.429 -1.864 -0.266 -1.435 CB 6EL 7 6EL CA C5 C 0 1 N N R -19.238 37.942 3.975 -1.246 -0.738 -0.117 CA 6EL 8 6EL N N2 N 0 1 N N N -18.527 39.011 4.685 0.184 -0.420 -0.105 N 6EL 9 6EL CAN C6 C 0 1 N N N -17.263 39.108 5.113 0.689 0.823 -0.204 CAN 6EL 10 6EL OAC O3 O 0 1 N N N -16.455 38.154 5.201 0.041 1.844 -0.316 OAC 6EL 11 6EL CAO C7 C 0 1 N N N -19.045 40.227 4.740 1.165 -1.333 0.013 CAO 6EL 12 6EL OAD O4 O 0 1 N N N -20.260 40.446 4.509 1.008 -2.532 0.124 OAD 6EL 13 6EL CAQ C8 C 0 1 Y N N -18.247 41.059 5.505 2.466 -0.632 -0.015 CAQ 6EL 14 6EL CAP C9 C 0 1 Y N N -17.059 40.369 5.678 2.164 0.737 -0.153 CAP 6EL 15 6EL CAH C10 C 0 1 Y N N -18.362 42.399 5.839 3.788 -1.041 0.065 CAH 6EL 16 6EL CAF C11 C 0 1 Y N N -17.290 43.026 6.465 4.804 -0.100 0.004 CAF 6EL 17 6EL CAE C12 C 0 1 Y N N -16.110 42.317 6.704 4.507 1.243 -0.135 CAE 6EL 18 6EL CAG C13 C 0 1 Y N N -15.983 40.985 6.304 3.189 1.668 -0.208 CAG 6EL 19 6EL H1 H1 H 0 1 N N N -19.817 37.293 0.754 -3.604 0.812 1.703 H1 6EL 20 6EL H2 H2 H 0 1 N N N -21.006 35.835 4.284 -3.578 -1.569 -1.316 H2 6EL 21 6EL H3 H3 H 0 1 N N N -19.764 34.596 3.899 -3.842 -0.094 -2.278 H3 6EL 22 6EL H4 H4 H 0 1 N N N -19.038 36.462 5.525 -1.436 -0.830 -2.263 H4 6EL 23 6EL H5 H5 H 0 1 N N N -17.971 36.207 4.102 -1.663 0.797 -1.573 H5 6EL 24 6EL H6 H6 H 0 1 N N N -20.306 38.112 4.175 -1.382 -1.815 -0.020 H6 6EL 25 6EL H7 H7 H 0 1 N N N -19.267 42.946 5.617 4.026 -2.089 0.174 H7 6EL 26 6EL H8 H8 H 0 1 N N N -17.370 44.060 6.766 5.834 -0.418 0.067 H8 6EL 27 6EL H9 H9 H 0 1 N N N -15.286 42.805 7.204 5.307 1.967 -0.181 H9 6EL 28 6EL H10 H10 H 0 1 N N N -15.065 40.444 6.478 2.963 2.719 -0.312 H10 6EL 29 # 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 6EL OE1 CD DOUB N N 1 6EL NE2 CD SING N N 2 6EL NE2 C SING N N 3 6EL O C DOUB N N 4 6EL CD CG SING N N 5 6EL C CA SING N N 6 6EL CG CB SING N N 7 6EL CA CB SING N N 8 6EL CA N SING N N 9 6EL OAD CAO DOUB N N 10 6EL N CAO SING N N 11 6EL N CAN SING N N 12 6EL CAO CAQ SING N N 13 6EL CAN OAC DOUB N N 14 6EL CAN CAP SING N N 15 6EL CAQ CAP DOUB Y N 16 6EL CAQ CAH SING Y N 17 6EL CAP CAG SING Y N 18 6EL CAH CAF DOUB Y N 19 6EL CAG CAE DOUB Y N 20 6EL CAF CAE SING Y N 21 6EL NE2 H1 SING N N 22 6EL CG H2 SING N N 23 6EL CG H3 SING N N 24 6EL CB H4 SING N N 25 6EL CB H5 SING N N 26 6EL CA H6 SING N N 27 6EL CAH H7 SING N N 28 6EL CAF H8 SING N N 29 6EL CAE H9 SING N N 30 6EL CAG H10 SING N N 31 # 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 6EL InChI InChI 1.03 "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1" 6EL InChIKey InChI 1.03 UEJJHQNACJXSKW-SECBINFHSA-N 6EL SMILES_CANONICAL CACTVS 3.385 "O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1" 6EL SMILES CACTVS 3.385 "O=C1CC[CH](N2C(=O)c3ccccc3C2=O)C(=O)N1" 6EL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=O)N(C2=O)[C@@H]3CCC(=O)NC3=O" 6EL SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=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 6EL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6EL "Create component" 2016-05-11 RCSB 6EL "Initial release" 2018-02-07 RCSB #