data_HMK # _chem_comp.id HMK _chem_comp.name "(6AR,12AR)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROMENE-3,6A(12AH)-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-04-27 _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 300.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HMK _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 1ZGA _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 HMK C1 C1 C 0 1 N N N 102.073 73.219 32.872 0.716 -1.523 -0.769 C1 HMK 1 HMK O1 O1 O 0 1 N N N 101.612 73.504 31.591 2.064 -1.891 -0.490 O1 HMK 2 HMK C2 C2 C 0 1 Y N N 102.281 74.559 30.907 2.741 -0.728 -0.237 C2 HMK 3 HMK C3 C3 C 0 1 Y N N 102.746 75.780 31.658 2.173 0.304 0.488 C3 HMK 4 HMK C4 C4 C 0 1 N N R 102.488 75.872 33.227 0.764 0.240 1.009 C4 HMK 5 HMK C5 C5 C 0 1 N N R 101.767 74.540 33.850 0.051 -1.036 0.517 C5 HMK 6 HMK C6 C6 C 0 1 Y N N 102.534 74.507 29.461 4.045 -0.610 -0.706 C6 HMK 7 HMK C7 C7 C 0 1 Y N N 103.214 75.592 28.737 4.783 0.530 -0.438 C7 HMK 8 HMK C8 C8 C 0 1 Y N N 103.649 76.775 29.509 4.212 1.563 0.293 C8 HMK 9 HMK C9 C9 C 0 1 Y N N 103.418 76.871 30.945 2.916 1.447 0.751 C9 HMK 10 HMK O2 O2 O 0 1 N N N 101.561 76.920 33.313 -0.006 1.312 0.433 O2 HMK 11 HMK O5 O5 O 0 1 N N N 102.361 73.983 35.034 0.018 -2.050 1.523 O5 HMK 12 HMK O6 O6 O 0 1 N N N 103.440 75.513 27.397 6.059 0.640 -0.893 O6 HMK 13 HMK C10 C10 C 0 1 Y N N 100.317 76.549 33.779 -1.266 0.882 0.201 C10 HMK 14 HMK C11 C11 C 0 1 Y N N 100.379 75.121 34.128 -1.339 -0.513 0.208 C11 HMK 15 HMK C12 C12 C 0 1 Y N N 99.128 77.366 33.947 -2.400 1.674 -0.029 C12 HMK 16 HMK C13 C13 C 0 1 Y N N 97.963 76.690 34.488 -3.579 0.966 -0.253 C13 HMK 17 HMK C14 C14 C 0 1 Y N N 97.985 75.272 34.848 -3.634 -0.434 -0.249 C14 HMK 18 HMK C15 C15 C 0 1 Y N N 99.192 74.442 34.682 -2.508 -1.225 -0.015 C15 HMK 19 HMK O3 O3 O 0 1 N N N 96.717 77.202 34.750 -4.820 1.449 -0.503 O3 HMK 20 HMK C16 C16 C 0 1 N N N 95.925 76.127 35.280 -5.719 0.347 -0.264 C16 HMK 21 HMK O4 O4 O 0 1 N N N 96.739 74.936 35.331 -4.908 -0.823 -0.498 O4 HMK 22 HMK H11 1H1 H 0 1 N N N 103.153 73.011 32.847 0.175 -2.388 -1.154 H11 HMK 23 HMK H12A 2H1 H 0 0 N N N 101.553 72.334 33.267 0.703 -0.725 -1.512 H12A HMK 24 HMK H4 H4 H 0 1 N N N 103.434 75.996 33.774 0.752 0.295 2.098 H4 HMK 25 HMK H6 H6 H 0 1 N N N 102.208 73.638 28.908 4.495 -1.425 -1.255 H6 HMK 26 HMK H8 H8 H 0 1 N N N 104.148 77.585 28.998 4.782 2.456 0.503 H8 HMK 27 HMK H9 H9 H 0 1 N N N 103.743 77.748 31.485 2.476 2.253 1.319 H9 HMK 28 HMK HO5 HO5 H 0 1 N N N 103.293 73.860 34.894 -0.514 -2.776 1.171 HO5 HMK 29 HMK HO6 HO6 H 0 1 N N N 102.610 75.495 26.936 6.634 0.281 -0.203 HO6 HMK 30 HMK H12 H12 H 0 1 N N N 99.112 78.414 33.685 -2.363 2.754 -0.032 H12 HMK 31 HMK H15 H15 H 0 1 N N N 99.207 73.396 34.951 -2.544 -2.304 -0.009 H15 HMK 32 HMK H161 1H16 H 0 0 N N N 95.049 75.955 34.638 -6.079 0.363 0.764 H161 HMK 33 HMK H162 2H16 H 0 0 N N N 95.579 76.384 36.292 -6.555 0.377 -0.963 H162 HMK 34 # 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 HMK C1 O1 SING N N 1 HMK C1 C5 SING N N 2 HMK C1 H11 SING N N 3 HMK C1 H12A SING N N 4 HMK O1 C2 SING N N 5 HMK C2 C3 SING Y N 6 HMK C2 C6 DOUB Y N 7 HMK C3 C4 SING N N 8 HMK C3 C9 DOUB Y N 9 HMK C4 C5 SING N N 10 HMK C4 O2 SING N N 11 HMK C4 H4 SING N N 12 HMK C5 O5 SING N N 13 HMK C5 C11 SING N N 14 HMK C6 C7 SING Y N 15 HMK C6 H6 SING N N 16 HMK C7 C8 DOUB Y N 17 HMK C7 O6 SING N N 18 HMK C8 C9 SING Y N 19 HMK C8 H8 SING N N 20 HMK C9 H9 SING N N 21 HMK O2 C10 SING N N 22 HMK O5 HO5 SING N N 23 HMK O6 HO6 SING N N 24 HMK C10 C11 SING Y N 25 HMK C10 C12 DOUB Y N 26 HMK C11 C15 DOUB Y N 27 HMK C12 C13 SING Y N 28 HMK C12 H12 SING N N 29 HMK C13 C14 DOUB Y N 30 HMK C13 O3 SING N N 31 HMK C14 C15 SING Y N 32 HMK C14 O4 SING N N 33 HMK C15 H15 SING N N 34 HMK O3 C16 SING N N 35 HMK C16 O4 SING N N 36 HMK C16 H161 SING N N 37 HMK C16 H162 SING N N 38 # 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 HMK SMILES ACDLabs 10.04 "O3c2cc1OCOc1cc2C4(O)C3c5ccc(O)cc5OC4" HMK SMILES_CANONICAL CACTVS 3.341 "Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1" HMK SMILES CACTVS 3.341 "Oc1ccc2[CH]3Oc4cc5OCOc5cc4[C]3(O)COc2c1" HMK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)OC[C@]3([C@@H]2Oc4c3cc5c(c4)OCO5)O" HMK SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)OCC3(C2Oc4c3cc5c(c4)OCO5)O" HMK InChI InChI 1.03 "InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1" HMK InChIKey InChI 1.03 GLMPLZUBQDAZEN-CVEARBPZSA-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 HMK "SYSTEMATIC NAME" ACDLabs 10.04 "(6aR,12aR)-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromene-3,6a(12aH)-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HMK "Create component" 2005-04-27 RCSB HMK "Modify descriptor" 2011-06-04 RCSB #