data_AS0 # _chem_comp.id AS0 _chem_comp.name "4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H35 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-14 _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 449.582 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AS0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 AS0 C1 C1 C 0 1 N N N 30.060 -5.229 26.509 -0.174 -0.212 8.939 C1 AS0 1 AS0 C3 C3 C 0 1 N N N 28.186 -3.829 26.785 -1.468 0.917 7.335 C3 AS0 2 AS0 C4 C4 C 0 1 N N R 27.498 -2.408 26.694 -1.521 2.202 6.499 C4 AS0 3 AS0 C5 C5 C 0 1 N N N 27.790 -1.742 25.317 -2.782 2.213 5.595 C5 AS0 4 AS0 C6 C6 C 0 1 N N N 28.853 -0.594 25.569 -2.307 1.921 4.161 C6 AS0 5 AS0 O2 O2 O 0 1 N N N 29.582 -3.843 26.456 -0.300 0.952 8.128 O2 AS0 6 AS0 C7 C7 C 0 1 N N S 29.202 -0.585 27.065 -0.841 1.520 4.313 C7 AS0 7 AS0 C8 C8 C 0 1 N N S 29.597 0.711 27.905 0.061 1.595 3.076 C8 AS0 8 AS0 C9 C9 C 0 1 N N N 30.925 1.087 27.184 -0.548 0.770 1.927 C9 AS0 9 AS0 C10 C10 C 0 1 N N N 31.575 2.306 27.881 0.469 0.560 0.818 C10 AS0 10 AS0 C11 C11 C 0 1 Y N N 31.903 1.995 29.326 1.661 -0.170 1.373 C11 AS0 11 AS0 C12 C12 C 0 1 Y N N 32.992 2.570 29.901 2.166 -1.238 0.734 C12 AS0 12 AS0 C13 C13 C 0 1 Y N N 33.394 2.298 31.328 3.297 -2.008 1.309 C13 AS0 13 AS0 O14 O14 O 0 1 N N N 34.378 2.847 31.825 3.737 -2.990 0.717 O14 AS0 14 AS0 C15 C15 C 0 1 Y N N 32.545 1.310 32.148 3.823 -1.586 2.660 C15 AS0 15 AS0 C16 C16 C 0 1 Y N N 31.277 0.710 31.473 3.650 -0.086 2.860 C16 AS0 16 AS0 C17 C17 C 0 1 Y N N 30.982 1.042 30.018 2.214 0.343 2.634 C17 AS0 17 AS0 C18 C18 C 0 1 N N N 29.895 0.438 29.409 1.500 1.172 3.441 C18 AS0 18 AS0 C19 C19 C 0 1 N N R 28.929 -0.551 30.132 2.072 1.761 4.748 C19 AS0 19 AS0 C20 C20 C 0 1 N N N 28.367 -1.708 29.211 1.027 1.863 5.904 C20 AS0 20 AS0 C21 C21 C 0 1 N N S 28.011 -1.305 27.713 -0.350 2.398 5.480 C21 AS0 21 AS0 C22 C22 C 0 1 N N N 26.805 -0.341 27.861 -0.237 3.907 5.128 C22 AS0 22 AS0 C23 C23 C 0 1 Y N N 27.771 0.182 30.908 2.920 3.023 4.576 C23 AS0 23 AS0 C24 C24 C 0 1 Y N N 27.639 1.621 30.900 3.540 3.595 5.683 C24 AS0 24 AS0 C25 C25 C 0 1 Y N N 26.607 2.260 31.641 4.313 4.745 5.526 C25 AS0 25 AS0 C26 C26 C 0 1 Y N N 25.691 1.507 32.394 4.464 5.318 4.263 C26 AS0 26 AS0 C27 C27 C 0 1 N N N 24.652 2.222 33.144 5.270 6.518 4.100 C27 AS0 27 AS0 N28 N28 N 0 1 N N N 23.756 1.583 33.856 5.449 7.098 2.948 N28 AS0 28 AS0 O29 O29 O 0 1 N N N 22.807 2.317 34.561 6.266 8.219 3.118 O29 AS0 29 AS0 C30 C30 C 0 1 Y N N 25.785 0.072 32.419 3.841 4.740 3.157 C30 AS0 30 AS0 C31 C31 C 0 1 Y N N 26.822 -0.584 31.673 3.068 3.590 3.313 C31 AS0 31 AS0 O32 O32 O 0 1 N N N 26.052 -2.618 26.972 -1.578 3.286 7.425 O32 AS0 32 AS0 C33 C33 C 0 1 N N N 25.600 -3.997 27.297 -2.724 3.194 8.258 C33 AS0 33 AS0 H11 1H1 H 0 1 N N N 30.180 -5.616 25.486 0.648 -0.828 8.568 H11 AS0 34 AS0 H12A 2H1 H 0 0 N N N 31.029 -5.263 27.029 -1.109 -0.778 8.913 H12A AS0 35 AS0 H13 3H1 H 0 1 N N N 29.330 -5.848 27.051 0.037 0.092 9.967 H13 AS0 36 AS0 H31A 1H3 H 0 0 N N N 27.669 -4.497 26.081 -1.435 0.055 6.673 H31A AS0 37 AS0 H32 2H3 H 0 1 N N N 28.109 -4.147 27.835 -2.345 0.863 7.975 H32 AS0 38 AS0 H51 1H5 H 0 1 N N N 26.866 -1.320 24.895 -3.297 3.181 5.630 H51 AS0 39 AS0 H52 2H5 H 0 1 N N N 28.177 -2.481 24.601 -3.508 1.456 5.917 H52 AS0 40 AS0 H61 1H6 H 0 1 N N N 29.758 -0.785 24.974 -2.904 1.129 3.697 H61 AS0 41 AS0 H62 2H6 H 0 1 N N N 28.439 0.380 25.270 -2.408 2.821 3.543 H62 AS0 42 AS0 H7 H7 H 0 1 N N N 30.206 -1.034 27.098 -0.841 0.469 4.645 H7 AS0 43 AS0 H8 H8 H 0 1 N N N 28.795 1.463 27.929 0.119 2.638 2.735 H8 AS0 44 AS0 H91 1H9 H 0 1 N N N 30.711 1.339 26.135 -1.425 1.287 1.522 H91 AS0 45 AS0 H92 2H9 H 0 1 N N N 31.616 0.233 27.229 -0.897 -0.204 2.296 H92 AS0 46 AS0 H101 1H10 H 0 0 N N N 32.504 2.567 27.352 0.787 1.525 0.404 H101 AS0 47 AS0 H102 2H10 H 0 0 N N N 30.864 3.145 27.855 -0.000 0.000 -0.000 H102 AS0 48 AS0 H12 H12 H 0 1 N N N 33.593 3.248 29.313 1.750 -1.599 -0.201 H12 AS0 49 AS0 H151 1H15 H 0 0 N N N 32.820 1.042 33.158 3.290 -2.154 3.432 H151 AS0 50 AS0 H152 2H15 H 0 0 N N N 32.820 1.036 33.177 4.887 -1.839 2.713 H152 AS0 51 AS0 H161 1H16 H 0 0 N N N 30.614 0.065 32.031 4.284 0.451 2.140 H161 AS0 52 AS0 H162 2H16 H 0 0 N N N 30.615 0.075 32.080 4.035 0.171 3.848 H162 AS0 53 AS0 H19 H19 H 0 1 N N N 29.566 -1.048 30.879 2.797 1.044 5.152 H19 AS0 54 AS0 H201 1H20 H 0 0 N N N 27.442 -2.077 29.678 0.906 0.849 6.310 H201 AS0 55 AS0 H202 2H20 H 0 0 N N N 29.177 -2.449 29.136 1.428 2.470 6.727 H202 AS0 56 AS0 H221 1H22 H 0 0 N N N 26.646 -0.113 28.925 0.156 4.472 5.978 H221 AS0 57 AS0 H222 2H22 H 0 0 N N N 27.011 0.590 27.313 0.435 4.054 4.277 H222 AS0 58 AS0 H223 3H22 H 0 0 N N N 25.903 -0.817 27.449 -1.218 4.315 4.867 H223 AS0 59 AS0 H24 H24 H 0 1 N N N 28.332 2.218 30.325 3.428 3.156 6.670 H24 AS0 60 AS0 H25 H25 H 0 1 N N N 26.527 3.337 31.625 4.795 5.186 6.395 H25 AS0 61 AS0 H27 H27 H 0 1 N N N 24.625 3.301 33.108 5.749 6.947 5.009 H27 AS0 62 AS0 HO29 HO29 H 0 0 N N N 23.125 2.484 35.441 6.329 8.555 2.208 HO29 AS0 63 AS0 H30 H30 H 0 1 N N N 25.080 -0.509 32.995 3.952 5.177 2.168 H30 AS0 64 AS0 H31 H31 H 0 1 N N N 26.891 -1.662 31.686 2.586 3.147 2.446 H31 AS0 65 AS0 H331 1H33 H 0 0 N N N 25.488 -4.575 26.368 -2.415 2.950 9.277 H331 AS0 66 AS0 H332 2H33 H 0 0 N N N 26.344 -4.484 27.944 -3.394 2.422 7.873 H332 AS0 67 AS0 H333 3H33 H 0 0 N N N 24.633 -3.952 27.819 -3.242 4.156 8.257 H333 AS0 68 # 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 AS0 C1 O2 SING N N 1 AS0 C1 H11 SING N N 2 AS0 C1 H12A SING N N 3 AS0 C1 H13 SING N N 4 AS0 C3 O2 SING N N 5 AS0 C3 C4 SING N N 6 AS0 C3 H31A SING N N 7 AS0 C3 H32 SING N N 8 AS0 C4 C5 SING N N 9 AS0 C4 O32 SING N N 10 AS0 C4 C21 SING N N 11 AS0 C5 C6 SING N N 12 AS0 C5 H51 SING N N 13 AS0 C5 H52 SING N N 14 AS0 C6 C7 SING N N 15 AS0 C6 H61 SING N N 16 AS0 C6 H62 SING N N 17 AS0 C7 C21 SING N N 18 AS0 C7 C8 SING N N 19 AS0 C7 H7 SING N N 20 AS0 C8 C9 SING N N 21 AS0 C8 C18 SING N N 22 AS0 C8 H8 SING N N 23 AS0 C9 C10 SING N N 24 AS0 C9 H91 SING N N 25 AS0 C9 H92 SING N N 26 AS0 C10 C11 SING N N 27 AS0 C10 H101 SING N N 28 AS0 C10 H102 SING N N 29 AS0 C11 C12 DOUB Y N 30 AS0 C11 C17 SING Y N 31 AS0 C12 C13 SING Y N 32 AS0 C12 H12 SING N N 33 AS0 C13 O14 DOUB N N 34 AS0 C13 C15 SING Y N 35 AS0 C15 C16 SING Y N 36 AS0 C15 H151 SING N N 37 AS0 C15 H152 SING N N 38 AS0 C16 C17 SING Y N 39 AS0 C16 H161 SING N N 40 AS0 C16 H162 SING N N 41 AS0 C17 C18 DOUB N N 42 AS0 C18 C19 SING N N 43 AS0 C19 C20 SING N N 44 AS0 C19 C23 SING N N 45 AS0 C19 H19 SING N N 46 AS0 C20 C21 SING N N 47 AS0 C20 H201 SING N N 48 AS0 C20 H202 SING N N 49 AS0 C21 C22 SING N N 50 AS0 C22 H221 SING N N 51 AS0 C22 H222 SING N N 52 AS0 C22 H223 SING N N 53 AS0 C23 C24 DOUB Y N 54 AS0 C23 C31 SING Y N 55 AS0 C24 C25 SING Y N 56 AS0 C24 H24 SING N N 57 AS0 C25 C26 DOUB Y N 58 AS0 C25 H25 SING N N 59 AS0 C26 C30 SING Y N 60 AS0 C26 C27 SING N N 61 AS0 C27 N28 DOUB N E 62 AS0 C27 H27 SING N N 63 AS0 N28 O29 SING N N 64 AS0 O29 HO29 SING N N 65 AS0 C30 C31 DOUB Y N 66 AS0 C30 H30 SING N N 67 AS0 C31 H31 SING N N 68 AS0 O32 C33 SING N N 69 AS0 C33 H331 SING N N 70 AS0 C33 H332 SING N N 71 AS0 C33 H333 SING N N 72 # 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 AS0 SMILES ACDLabs 10.04 "O=C5C=C4C(=C3C(c1ccc(\C=N\O)cc1)CC2(C(CCC2(OC)COC)C3CC4)C)CC5" AS0 SMILES_CANONICAL CACTVS 3.341 "COC[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)\C=N\O)OC" AS0 SMILES CACTVS 3.341 "COC[C]1(CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3[CH](C[C]12C)c5ccc(cc5)C=NO)OC" AS0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(COC)OC)c5ccc(cc5)\C=N\O" AS0 SMILES "OpenEye OEToolkits" 1.5.0 "CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(COC)OC)c5ccc(cc5)C=NO" AS0 InChI InChI 1.03 "InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1" AS0 InChIKey InChI 1.03 GJMNAFGEUJBOCE-MEQIQULJSA-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 AS0 "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(11alpha,13alpha,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]benzaldehyde oxime" AS0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(8S,11R,13S,14S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AS0 "Create component" 2007-02-14 RCSB AS0 "Modify aromatic_flag" 2011-06-04 RCSB AS0 "Modify descriptor" 2011-06-04 RCSB #