data_969 # _chem_comp.id 969 _chem_comp.name "11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-16 _chem_comp.pdbx_modified_date 2018-12-07 _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 378.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 969 _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 5Z36 _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 969 CBB C1 C 0 1 N N N 5.632 -8.833 2.760 -4.786 3.250 -1.173 CBB 969 1 969 CBA C2 C 0 1 N N N 5.328 -7.638 1.855 -3.937 1.978 -1.221 CBA 969 2 969 CAX C3 C 0 1 N N S 6.634 -7.094 1.270 -3.628 1.518 0.205 CAX 969 3 969 CAY C4 C 0 1 N N N 6.723 -7.456 -0.213 -4.937 1.230 0.943 CAY 969 4 969 OAZ O1 O 0 1 N N N 7.742 -7.674 1.965 -2.910 2.544 0.892 OAZ 969 5 969 CAW C5 C 0 1 N N N 6.671 -5.712 1.411 -2.792 0.265 0.158 CAW 969 6 969 OAR O2 O 0 1 N N N 6.682 -4.919 0.305 -1.472 0.398 0.041 OAR 969 7 969 CAD C6 C 0 1 Y N N 7.737 -4.056 0.292 -0.664 -0.675 -0.007 CAD 969 8 969 CAF C7 C 0 1 Y N N 8.166 -3.563 -0.935 0.723 -0.517 -0.130 CAF 969 9 969 CAG C8 C 0 1 N N N 7.579 -3.995 -2.118 1.318 0.832 -0.206 CAG 969 10 969 OAP O3 O 0 1 N N N 6.669 -4.823 -2.094 0.615 1.802 -0.416 OAP 969 11 969 CAH C9 C 0 1 Y N N 8.017 -3.468 -3.327 2.773 0.991 -0.025 CAH 969 12 969 CAK C10 C 0 1 Y N N 7.480 -3.924 -4.526 3.330 2.252 0.198 CAK 969 13 969 OAQ O4 O 0 1 N N N 6.484 -4.846 -4.439 2.535 3.349 0.251 OAQ 969 14 969 CAL C11 C 0 1 Y N N 7.952 -3.456 -5.746 4.708 2.377 0.366 CAL 969 15 969 CAM C12 C 0 1 Y N N 8.970 -2.512 -5.766 5.521 1.264 0.313 CAM 969 16 969 CAN C13 C 0 1 Y N N 9.506 -2.042 -4.573 4.982 0.006 0.092 CAN 969 17 969 CAI C14 C 0 1 Y N N 9.032 -2.518 -3.355 3.610 -0.141 -0.077 CAI 969 18 969 CAJ C15 C 0 1 N N N 9.603 -2.073 -2.169 3.019 -1.476 -0.310 CAJ 969 19 969 OAO O5 O 0 1 N N N 10.435 -1.167 -2.185 3.726 -2.419 -0.605 OAO 969 20 969 CAC C16 C 0 1 Y N N 9.172 -2.604 -0.960 1.553 -1.650 -0.179 CAC 969 21 969 CAE C17 C 0 1 Y N N 9.734 -2.155 0.230 1.001 -2.928 -0.105 CAE 969 22 969 CAA C18 C 0 1 Y N N 9.294 -2.652 1.452 -0.365 -3.088 0.017 CAA 969 23 969 CAS C19 C 0 1 N N N 9.961 -2.292 2.617 -0.956 -4.472 0.097 CAS 969 24 969 CAB C20 C 0 1 Y N N 8.275 -3.597 1.489 -1.198 -1.973 0.067 CAB 969 25 969 CAT C21 C 0 1 N N N 7.776 -4.060 2.700 -2.664 -2.118 0.198 CAT 969 26 969 OAU O6 O 0 1 N N N 8.040 -3.506 3.766 -3.194 -3.214 0.267 OAU 969 27 969 CAV C22 C 0 1 N N N 6.918 -5.150 2.656 -3.423 -0.919 0.243 CAV 969 28 969 HBC H1 H 0 1 N N N 4.693 -9.224 3.180 -5.719 3.045 -0.647 HBC 969 29 969 HBD H2 H 0 1 N N N 6.127 -9.621 2.173 -4.238 4.033 -0.650 HBD 969 30 969 HBE H3 H 0 1 N N N 6.295 -8.514 3.578 -5.007 3.578 -2.189 HBE 969 31 969 HBA H4 H 0 1 N N N 4.833 -6.850 2.442 -4.485 1.195 -1.745 HBA 969 32 969 HBB H5 H 0 1 N N N 4.665 -7.957 1.037 -3.005 2.183 -1.747 HBB 969 33 969 HA0 H6 H 0 1 N N N 6.694 -8.550 -0.326 -4.716 0.902 1.959 0HA 969 34 969 HAY H7 H 0 1 N N N 5.874 -7.009 -0.751 -5.542 2.136 0.977 HAY 969 35 969 HAZ H8 H 0 1 N N N 7.665 -7.069 -0.629 -5.485 0.447 0.419 HAZ 969 36 969 HBF H9 H 0 1 N N N 7.690 -7.451 2.887 -2.067 2.779 0.479 HBF 969 37 969 HAQ H11 H 0 1 N N N 6.322 -5.053 -3.526 2.208 3.555 1.138 HAQ 969 38 969 HAL H12 H 0 1 N N N 7.531 -3.823 -6.670 5.141 3.351 0.539 HAL 969 39 969 HAM H13 H 0 1 N N N 9.345 -2.143 -6.709 6.587 1.374 0.444 HAM 969 40 969 HAN H14 H 0 1 N N N 10.294 -1.304 -4.592 5.627 -0.859 0.052 HAN 969 41 969 HAE H15 H 0 1 N N N 10.519 -1.414 0.205 1.644 -3.795 -0.144 HAE 969 42 969 HAS H16 H 0 1 N N N 9.476 -1.409 3.060 -1.119 -4.738 1.141 HAS 969 43 969 HAT H17 H 0 1 N N N 9.926 -3.127 3.332 -1.907 -4.492 -0.436 HAT 969 44 969 HAU H18 H 0 1 N N N 11.009 -2.055 2.381 -0.270 -5.187 -0.357 HAU 969 45 969 HAV H19 H 0 1 N N N 6.462 -5.544 3.552 -4.498 -0.957 0.342 HAV 969 46 # 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 969 CAM CAL DOUB Y N 1 969 CAM CAN SING Y N 2 969 CAL CAK SING Y N 3 969 CAN CAI DOUB Y N 4 969 CAK OAQ SING N N 5 969 CAK CAH DOUB Y N 6 969 CAI CAH SING Y N 7 969 CAI CAJ SING N N 8 969 CAH CAG SING N N 9 969 OAO CAJ DOUB N N 10 969 CAJ CAC SING N N 11 969 CAG OAP DOUB N N 12 969 CAG CAF SING N N 13 969 CAC CAF DOUB Y N 14 969 CAC CAE SING Y N 15 969 CAF CAD SING Y N 16 969 CAY CAX SING N N 17 969 CAE CAA DOUB Y N 18 969 CAD OAR SING N N 19 969 CAD CAB DOUB Y N 20 969 OAR CAW SING N N 21 969 CAX CAW SING N N 22 969 CAX CBA SING N N 23 969 CAX OAZ SING N N 24 969 CAW CAV DOUB N N 25 969 CAA CAB SING Y N 26 969 CAA CAS SING N N 27 969 CAB CAT SING N N 28 969 CBA CBB SING N N 29 969 CAV CAT SING N N 30 969 CAT OAU DOUB N N 31 969 CBB HBC SING N N 32 969 CBB HBD SING N N 33 969 CBB HBE SING N N 34 969 CBA HBA SING N N 35 969 CBA HBB SING N N 36 969 CAY HA0 SING N N 37 969 CAY HAY SING N N 38 969 CAY HAZ SING N N 39 969 OAZ HBF SING N N 40 969 OAQ HAQ SING N N 41 969 CAL HAL SING N N 42 969 CAM HAM SING N N 43 969 CAN HAN SING N N 44 969 CAE HAE SING N N 45 969 CAS HAS SING N N 46 969 CAS HAT SING N N 47 969 CAS HAU SING N N 48 969 CAV HAV SING N N 49 # 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 969 SMILES ACDLabs 12.01 "CCC(C1=CC(c4c(O1)c3C(=O)c2c(O)cccc2C(c3cc4C)=O)=O)(O)C" 969 InChI InChI 1.03 "InChI=1S/C22H18O6/c1-4-22(3,27)15-9-14(24)16-10(2)8-12-18(21(16)28-15)20(26)17-11(19(12)25)6-5-7-13(17)23/h5-9,23,27H,4H2,1-3H3/t22-/m0/s1" 969 InChIKey InChI 1.03 SUGGWZIKECZBID-QFIPXVFZSA-N 969 SMILES_CANONICAL CACTVS 3.385 "CC[C@](C)(O)C1=CC(=O)c2c(C)cc3C(=O)c4cccc(O)c4C(=O)c3c2O1" 969 SMILES CACTVS 3.385 "CC[C](C)(O)C1=CC(=O)c2c(C)cc3C(=O)c4cccc(O)c4C(=O)c3c2O1" 969 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@](C)(C1=CC(=O)c2c(cc3c(c2O1)C(=O)c4c(cccc4O)C3=O)C)O" 969 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C)(C1=CC(=O)c2c(cc3c(c2O1)C(=O)c4c(cccc4O)C3=O)C)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 969 "SYSTEMATIC NAME" ACDLabs 12.01 "11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione" 969 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-methyl-11-oxidanyl-2-[(2~{S})-2-oxidanylbutan-2-yl]naphtho[2,3-h]chromene-4,7,12-trione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 969 "Create component" 2018-01-16 PDBJ 969 "Initial release" 2018-12-12 RCSB #