data_AO6 # _chem_comp.id AO6 _chem_comp.name "2-methyl-1-[(2R)-2-oxidanylpropyl]-9H-carbazole-3,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-13 _chem_comp.pdbx_modified_date 2019-10-11 _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 269.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AO6 _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 6IPW _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 AO6 CAS C1 C 0 1 N N N 6.548 -28.771 41.327 3.654 3.103 0.066 CAS AO6 1 AO6 CAR C2 C 0 1 N N R 6.410 -29.986 42.241 2.789 1.914 -0.357 CAR AO6 2 AO6 OAT O1 O 0 1 N N N 7.334 -29.879 43.337 3.551 1.045 -1.197 OAT AO6 3 AO6 CAQ C3 C 0 1 N N N 5.059 -29.968 42.858 2.331 1.149 0.887 CAQ AO6 4 AO6 CAJ C4 C 0 1 N N N 4.119 -30.941 42.397 1.380 0.053 0.481 CAJ AO6 5 AO6 CAH C5 C 0 1 Y N N 4.383 -32.210 41.968 -0.049 0.338 0.300 CAH AO6 6 AO6 NAG N1 N 0 1 Y N N 5.511 -32.904 41.775 -0.701 1.532 0.259 NAG AO6 7 AO6 CAD C6 C 0 1 Y N N 5.230 -34.113 41.315 -2.041 1.334 0.078 CAD AO6 8 AO6 CAC C7 C 0 1 Y N N 6.032 -35.122 40.986 -3.097 2.239 -0.024 CAC AO6 9 AO6 CAB C8 C 0 1 Y N N 5.509 -36.315 40.514 -4.363 1.711 -0.208 CAB AO6 10 AO6 CAA C9 C 0 1 Y N N 4.131 -36.421 40.386 -4.589 0.346 -0.290 CAA AO6 11 AO6 CAF C10 C 0 1 Y N N 3.342 -35.334 40.743 -3.570 -0.569 -0.194 CAF AO6 12 AO6 CAE C11 C 0 1 Y N N 3.907 -34.210 41.201 -2.279 -0.067 -0.008 CAE AO6 13 AO6 CAI C12 C 0 1 Y N N 3.388 -33.049 41.598 -0.988 -0.694 0.133 CAI AO6 14 AO6 CAM C13 C 0 1 N N N 2.114 -32.676 41.655 -0.550 -2.101 0.128 CAM AO6 15 AO6 OAN O2 O 0 1 N N N 1.222 -33.453 41.313 -1.302 -3.031 0.334 OAN AO6 16 AO6 CAL C14 C 0 1 N N N 1.776 -31.409 42.102 0.927 -2.277 -0.161 CAL AO6 17 AO6 OAO O3 O 0 1 N N N 0.595 -31.082 42.159 1.343 -3.266 -0.729 OAO AO6 18 AO6 CAK C15 C 0 1 N N N 2.781 -30.529 42.487 1.836 -1.208 0.272 CAK AO6 19 AO6 CAP C16 C 0 1 N N N 2.433 -29.234 42.949 3.296 -1.515 0.483 CAP AO6 20 AO6 H1 H1 H 0 1 N N N 7.545 -28.772 40.863 4.525 2.743 0.612 H1 AO6 21 AO6 H2 H2 H 0 1 N N N 5.778 -28.813 40.542 3.980 3.648 -0.820 H2 AO6 22 AO6 H3 H3 H 0 1 N N N 6.419 -27.852 41.917 3.072 3.766 0.706 H3 AO6 23 AO6 H4 H4 H 0 1 N N N 6.567 -30.912 41.669 1.917 2.275 -0.903 H4 AO6 24 AO6 H5 H5 H 0 1 N N N 7.244 -30.637 43.903 4.343 0.686 -0.775 H5 AO6 25 AO6 H6 H6 H 0 1 N N N 5.187 -30.118 43.940 3.197 0.713 1.385 H6 AO6 26 AO6 H7 H7 H 0 1 N N N 4.624 -28.974 42.674 1.826 1.834 1.569 H7 AO6 27 AO6 H8 H8 H 0 1 N N N 6.433 -32.559 41.953 -0.275 2.399 0.346 H8 AO6 28 AO6 H9 H9 H 0 1 N N N 7.101 -35.010 41.088 -2.935 3.304 0.038 H9 AO6 29 AO6 H10 H10 H 0 1 N N N 6.156 -37.140 40.253 -5.203 2.385 -0.291 H10 AO6 30 AO6 H11 H11 H 0 1 N N N 3.681 -37.330 40.016 -5.598 -0.009 -0.434 H11 AO6 31 AO6 H12 H12 H 0 1 N N N 2.268 -35.396 40.650 -3.757 -1.631 -0.258 H12 AO6 32 AO6 H13 H13 H 0 1 N N N 3.347 -28.679 43.208 3.458 -1.820 1.517 H13 AO6 33 AO6 H14 H14 H 0 1 N N N 1.889 -28.697 42.158 3.598 -2.322 -0.185 H14 AO6 34 AO6 H15 H15 H 0 1 N N N 1.793 -29.322 43.839 3.888 -0.625 0.269 H15 AO6 35 # # 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 AO6 CAA CAB DOUB Y N 1 AO6 CAA CAF SING Y N 2 AO6 CAB CAC SING Y N 3 AO6 CAF CAE DOUB Y N 4 AO6 CAC CAD DOUB Y N 5 AO6 CAE CAD SING Y N 6 AO6 CAE CAI SING Y N 7 AO6 OAN CAM DOUB N N 8 AO6 CAD NAG SING Y N 9 AO6 CAS CAR SING N N 10 AO6 CAI CAM SING N N 11 AO6 CAI CAH DOUB Y N 12 AO6 CAM CAL SING N N 13 AO6 NAG CAH SING Y N 14 AO6 CAH CAJ SING N N 15 AO6 CAL OAO DOUB N N 16 AO6 CAL CAK SING N N 17 AO6 CAR CAQ SING N N 18 AO6 CAR OAT SING N N 19 AO6 CAJ CAK DOUB N N 20 AO6 CAJ CAQ SING N N 21 AO6 CAK CAP SING N N 22 AO6 CAS H1 SING N N 23 AO6 CAS H2 SING N N 24 AO6 CAS H3 SING N N 25 AO6 CAR H4 SING N N 26 AO6 OAT H5 SING N N 27 AO6 CAQ H6 SING N N 28 AO6 CAQ H7 SING N N 29 AO6 NAG H8 SING N N 30 AO6 CAC H9 SING N N 31 AO6 CAB H10 SING N N 32 AO6 CAA H11 SING N N 33 AO6 CAF H12 SING N N 34 AO6 CAP H13 SING N N 35 AO6 CAP H14 SING N N 36 AO6 CAP H15 SING N N 37 # # 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 AO6 InChI InChI 1.03 "InChI=1S/C16H15NO3/c1-8(18)7-11-9(2)15(19)16(20)13-10-5-3-4-6-12(10)17-14(11)13/h3-6,8,17-18H,7H2,1-2H3/t8-/m1/s1" AO6 InChIKey InChI 1.03 HADDOKGXXGGODW-MRVPVSSYSA-N AO6 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)CC1=C(C)C(=O)C(=O)c2c1[nH]c3ccccc23" AO6 SMILES CACTVS 3.385 "C[CH](O)CC1=C(C)C(=O)C(=O)c2c1[nH]c3ccccc23" AO6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C(c2c(c3ccccc3[nH]2)C(=O)C1=O)C[C@@H](C)O" AO6 SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C(c2c(c3ccccc3[nH]2)C(=O)C1=O)CC(C)O" # _pdbx_chem_comp_identifier.comp_id AO6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-methyl-1-[(2~{R})-2-oxidanylpropyl]-9~{H}-carbazole-3,4-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 AO6 "Create component" 2018-11-13 PDBJ AO6 "Initial release" 2019-10-16 RCSB ##