data_I0G # _chem_comp.id I0G _chem_comp.name "(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-11 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 282.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I0G _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 2I0G _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 I0G C4 C4 C 0 1 N N R 77.037 39.863 67.579 -0.890 -5.231 -1.051 C4 I0G 1 I0G C6 C6 C 0 1 Y N N 77.880 40.890 68.352 -0.629 -3.770 -0.762 C6 I0G 2 I0G C7 C7 C 0 1 Y N N 78.787 41.732 67.642 -1.507 -2.784 -1.239 C7 I0G 3 I0G C8 C8 C 0 1 Y N N 79.573 42.683 68.347 -1.282 -1.434 -0.965 C8 I0G 4 I0G C10 C10 C 0 1 Y N N 79.457 42.788 69.749 -0.173 -1.050 -0.217 C10 I0G 5 I0G C17 C17 C 0 1 Y N N 75.674 38.571 72.330 3.183 -7.358 -0.295 C17 I0G 6 I0G C21 C21 C 0 1 Y N N 74.155 36.351 71.450 3.602 -7.191 2.458 C21 I0G 7 I0G C22 C22 C 0 1 Y N N 74.964 37.052 70.538 2.679 -6.347 1.841 C22 I0G 8 I0G C24 C24 C 0 1 N N N 74.727 40.646 67.134 -2.097 -6.014 0.892 C24 I0G 9 I0G C1 C1 C 0 1 N N N 74.729 39.897 68.492 -0.621 -6.353 1.095 C1 I0G 10 I0G C2 C2 C 0 1 N N S 76.049 39.064 68.511 0.067 -6.141 -0.267 C2 I0G 11 I0G O9 O9 O 0 1 N N N 80.440 43.498 67.688 -2.150 -0.493 -1.428 O9 I0G 12 I0G C11 C11 C 0 1 Y N N 78.565 41.963 70.442 0.721 -2.014 0.245 C11 I0G 13 I0G C12 C12 C 0 1 Y N N 77.774 41.012 69.753 0.505 -3.365 -0.043 C12 I0G 14 I0G O13 O13 O 0 1 N N N 76.920 40.250 70.514 1.445 -4.236 0.446 O13 I0G 15 I0G C14 C14 C 0 1 N N R 76.642 38.949 69.962 1.464 -5.515 -0.206 C14 I0G 16 I0G C16 C16 C 0 1 Y N N 75.734 38.170 70.962 2.470 -6.432 0.465 C16 I0G 17 I0G C18 C18 C 0 1 Y N N 74.862 37.862 73.241 4.107 -8.202 0.323 C18 I0G 18 I0G C19 C19 C 0 1 Y N N 74.102 36.748 72.796 4.316 -8.118 1.699 C19 I0G 19 I0G O20 O20 O 0 1 N N N 73.332 36.065 73.660 5.217 -8.942 2.302 O20 I0G 20 I0G C23 C23 C 0 1 N N N 76.143 40.540 66.529 -2.259 -5.744 -0.598 C23 I0G 21 I0G H4 H4 H 0 1 N N N 77.776 39.190 67.119 -0.759 -5.383 -2.130 H4 I0G 22 I0G H7 H7 H 0 1 N N N 78.876 41.647 66.569 -2.378 -3.057 -1.829 H7 I0G 23 I0G H10 H10 H 0 1 N N N 80.057 43.506 70.288 -0.003 0.000 -0.001 H10 I0G 24 I0G H17 H17 H 0 1 N N N 76.251 39.419 72.669 3.026 -7.430 -1.367 H17 I0G 25 I0G H21 H21 H 0 1 N N N 73.573 35.505 71.114 3.761 -7.122 3.531 H21 I0G 26 I0G H22 H22 H 0 1 N N N 75.001 36.738 69.505 2.127 -5.628 2.441 H22 I0G 27 I0G H241 1H24 H 0 0 N N N 74.462 41.703 67.288 -2.353 -5.118 1.469 H241 I0G 28 I0G H242 2H24 H 0 0 N N N 73.987 40.200 66.453 -2.754 -6.821 1.231 H242 I0G 29 I0G H11A 1H1 H 0 0 N N N 74.705 40.609 69.330 -0.199 -5.722 1.886 H11A I0G 30 I0G H12 2H1 H 0 1 N N N 73.843 39.254 68.601 -0.502 -7.392 1.422 H12 I0G 31 I0G H2 H2 H 0 1 N N N 75.880 38.032 68.170 0.120 -7.116 -0.773 H2 I0G 32 I0G HO9 HO9 H 0 1 N N N 80.100 43.688 66.821 -1.736 0.026 -2.136 HO9 I0G 33 I0G H11 H11 H 0 1 N N N 78.479 42.052 71.515 1.589 -1.706 0.820 H11 I0G 34 I0G H14 H14 H 0 1 N N N 77.570 38.372 69.839 1.845 -5.364 -1.226 H14 I0G 35 I0G H18 H18 H 0 1 N N N 74.819 38.167 74.276 4.659 -8.922 -0.274 H18 I0G 36 I0G HO20 HO20 H 0 0 N N N 73.819 35.904 74.460 5.510 -9.630 1.683 HO20 I0G 37 I0G H231 1H23 H 0 0 N N N 76.119 39.941 65.607 -2.480 -6.690 -1.110 H231 I0G 38 I0G H232 2H23 H 0 0 N N N 76.532 41.536 66.271 -3.090 -5.063 -0.798 H232 I0G 39 # 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 I0G C4 C23 SING N N 1 I0G C4 C6 SING N N 2 I0G C4 C2 SING N N 3 I0G C4 H4 SING N N 4 I0G C6 C7 SING Y N 5 I0G C6 C12 DOUB Y N 6 I0G C7 C8 DOUB Y N 7 I0G C7 H7 SING N N 8 I0G C8 O9 SING N N 9 I0G C8 C10 SING Y N 10 I0G C10 C11 DOUB Y N 11 I0G C10 H10 SING N N 12 I0G C17 C16 SING Y N 13 I0G C17 C18 DOUB Y N 14 I0G C17 H17 SING N N 15 I0G C21 C22 SING Y N 16 I0G C21 C19 DOUB Y N 17 I0G C21 H21 SING N N 18 I0G C22 C16 DOUB Y N 19 I0G C22 H22 SING N N 20 I0G C24 C23 SING N N 21 I0G C24 C1 SING N N 22 I0G C24 H241 SING N N 23 I0G C24 H242 SING N N 24 I0G C1 C2 SING N N 25 I0G C1 H11A SING N N 26 I0G C1 H12 SING N N 27 I0G C2 C14 SING N N 28 I0G C2 H2 SING N N 29 I0G O9 HO9 SING N N 30 I0G C11 C12 SING Y N 31 I0G C11 H11 SING N N 32 I0G C12 O13 SING N N 33 I0G O13 C14 SING N N 34 I0G C14 C16 SING N N 35 I0G C14 H14 SING N N 36 I0G C18 C19 SING Y N 37 I0G C18 H18 SING N N 38 I0G C19 O20 SING N N 39 I0G O20 HO20 SING N N 40 I0G C23 H231 SING N N 41 I0G C23 H232 SING N N 42 # 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 I0G SMILES ACDLabs 10.04 "Oc1ccc(cc1)C4Oc2c(cc(O)cc2)C3CCCC34" I0G SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3[C@@H]4CCC[C@H]24" I0G SMILES CACTVS 3.341 "Oc1ccc(cc1)[CH]2Oc3ccc(O)cc3[CH]4CCC[CH]24" I0G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4O2)O)O" I0G SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C2C3CCCC3c4cc(ccc4O2)O)O" I0G InChI InChI 1.03 "InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1" I0G InChIKey InChI 1.03 XIESSJVMWNJCGZ-VKJFTORMSA-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 I0G "SYSTEMATIC NAME" ACDLabs 10.04 "(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol" I0G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I0G "Create component" 2006-08-11 RCSB I0G "Modify descriptor" 2011-06-04 RCSB #