data_NTH # _chem_comp.id NTH _chem_comp.name "SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H30 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 374.471 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NTH _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 1BUQ _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 NTH C1 C1 C 0 1 N N N -14.146 4.663 -1.109 -1.717 -1.089 -4.037 C1 NTH 1 NTH C2 C2 C 0 1 N N N -13.839 3.328 -0.505 -2.030 -1.066 -5.533 C2 NTH 2 NTH C3 C3 C 0 1 N N N -12.358 3.242 -0.223 -1.793 0.347 -6.026 C3 NTH 3 NTH O3 O3 O 0 1 N N N -11.738 2.214 -0.400 -2.618 0.939 -6.691 O3 NTH 4 NTH C4 C4 C 0 1 N N N -11.642 4.509 0.304 -0.513 0.961 -5.656 C4 NTH 5 NTH C5 C5 C 0 1 N N N -12.333 5.689 0.421 0.168 0.499 -4.609 C5 NTH 6 NTH C6 C6 C 0 1 N N N -11.615 6.904 1.040 1.494 1.162 -4.283 C6 NTH 7 NTH C7 C7 C 0 1 N N N -11.790 8.070 0.099 1.516 1.504 -2.792 C7 NTH 8 NTH C8 C8 C 0 1 N N R -13.279 8.378 -0.179 1.246 0.233 -1.982 C8 NTH 9 NTH C9 C9 C 0 1 N N S -13.959 7.175 -0.903 -0.180 -0.252 -2.270 C9 NTH 10 NTH C10 C10 C 0 1 N N R -13.853 5.805 -0.062 -0.286 -0.627 -3.754 C10 NTH 11 NTH C11 C11 C 0 1 N N N -15.436 7.495 -1.264 -0.549 -1.466 -1.421 C11 NTH 12 NTH C12 C12 C 0 1 N N N -15.584 8.806 -2.120 -0.340 -1.195 0.077 C12 NTH 13 NTH C13 C13 C 0 1 N N S -14.915 10.002 -1.389 1.112 -0.803 0.261 C13 NTH 14 NTH C14 C14 C 0 1 N N S -13.412 9.609 -1.086 1.323 0.540 -0.485 C14 NTH 15 NTH C15 C15 C 0 1 N N N -12.719 10.958 -0.724 2.697 0.984 0.030 C15 NTH 16 NTH C16 C16 C 0 1 N N N -13.437 11.995 -1.653 2.631 0.637 1.542 C16 NTH 17 NTH C17 C17 C 0 1 N N R -14.601 11.189 -2.216 1.560 -0.489 1.684 C17 NTH 18 NTH O17 O17 O 0 1 N N N -14.937 11.186 -3.417 0.432 -0.016 2.465 O17 NTH 19 NTH C18 C18 C 0 1 N N N -15.995 10.465 -0.372 2.019 -1.878 -0.341 C18 NTH 20 NTH C20 C20 C 0 1 N N N -14.086 11.734 -4.297 0.415 -0.193 3.796 C20 NTH 21 NTH O20 O20 O 0 1 N N N -13.212 11.077 -4.851 1.339 -0.746 4.343 O20 NTH 22 NTH C21 C21 C 0 1 N N N -13.772 13.518 -6.055 -0.525 -0.026 6.084 C21 NTH 23 NTH C22 C22 C 0 1 N N N -14.209 13.223 -4.617 -0.756 0.298 4.606 C22 NTH 24 NTH C23 C23 C 0 1 N N N -13.895 15.010 -6.364 -1.697 0.464 6.895 C23 NTH 25 NTH O23 O23 O 0 1 N N N -14.336 15.828 -5.622 -2.621 1.017 6.347 O23 NTH 26 NTH O24 O24 O 0 1 N N N -13.441 15.317 -7.590 -1.714 0.287 8.225 O24 NTH 27 NTH H11 H11 H 0 1 N N N -13.517 4.813 -1.987 -2.412 -0.427 -3.520 H11 NTH 28 NTH H12 H12 H 0 1 N N N -15.198 4.697 -1.390 -1.849 -2.103 -3.662 H12 NTH 29 NTH H21 H21 H 0 1 N N N -14.120 2.543 -1.205 -3.070 -1.347 -5.698 H21 NTH 30 NTH H22 H22 H 0 1 N N N -14.391 3.220 0.428 -1.371 -1.757 -6.059 H22 NTH 31 NTH H7 H7 H 0 1 N N N -10.590 4.464 0.581 -0.125 1.789 -6.231 H7 NTH 32 NTH H61 H61 H 0 1 N N N -10.555 6.680 1.139 1.600 2.075 -4.870 H61 NTH 33 NTH H62 H62 H 0 1 N N N -12.075 7.142 1.998 2.311 0.479 -4.514 H62 NTH 34 NTH H71 H71 H 0 1 N N N -11.296 7.838 -0.845 0.745 2.244 -2.576 H71 NTH 35 NTH H72 H72 H 0 1 N N N -11.326 8.951 0.541 2.493 1.906 -2.524 H72 NTH 36 NTH H8 H8 H 0 1 N N N -13.755 8.586 0.785 1.964 -0.539 -2.254 H8 NTH 37 NTH H9 H9 H 0 1 N N N -13.453 7.000 -1.856 -0.880 0.555 -2.057 H9 NTH 38 NTH H10 H10 H 0 1 N N N -14.498 5.742 0.812 0.382 -1.467 -3.939 H10 NTH 39 NTH H111 1H11 H 0 0 N N N -15.845 6.659 -1.833 0.072 -2.310 -1.720 H111 NTH 40 NTH H112 2H11 H 0 0 N N N -16.002 7.617 -0.340 -1.595 -1.717 -1.595 H112 NTH 41 NTH H121 1H12 H 0 0 N N N -15.104 8.661 -3.088 -0.557 -2.096 0.650 H121 NTH 42 NTH H122 2H12 H 0 0 N N N -16.642 9.021 -2.272 -0.989 -0.382 0.401 H122 NTH 43 NTH H14 H14 H 0 1 N N N -12.916 9.318 -2.021 0.560 1.267 -0.207 H14 NTH 44 NTH H151 1H15 H 0 0 N N N -12.870 11.205 0.327 3.492 0.421 -0.459 H151 NTH 45 NTH H152 2H15 H 0 0 N N N -11.651 10.917 -0.936 2.836 2.055 -0.114 H152 NTH 46 NTH H161 1H16 H 0 0 N N N -12.773 12.327 -2.451 3.601 0.278 1.887 H161 NTH 47 NTH H162 2H16 H 0 0 N N N -13.798 12.847 -1.079 2.332 1.516 2.114 H162 NTH 48 NTH H17 H17 H 0 1 N N N -15.374 11.860 -1.836 2.000 -1.370 2.152 H17 NTH 49 NTH H181 1H18 H 0 0 N N N -15.878 9.910 0.559 1.752 -2.033 -1.387 H181 NTH 50 NTH H182 2H18 H 0 0 N N N -16.986 10.278 -0.785 3.058 -1.555 -0.275 H182 NTH 51 NTH H183 3H18 H 0 0 N N N -15.877 11.531 -0.177 1.892 -2.810 0.208 H183 NTH 52 NTH H221 1H22 H 0 0 N N N -14.392 12.974 -6.770 -0.425 -1.105 6.207 H221 NTH 53 NTH H222 2H22 H 0 0 N N N -12.734 13.224 -6.216 0.384 0.464 6.426 H222 NTH 54 NTH H211 1H21 H 0 0 N N N -13.594 13.773 -3.903 -0.856 1.376 4.483 H211 NTH 55 NTH H212 2H21 H 0 0 N N N -15.248 13.516 -4.458 -1.666 -0.193 4.264 H212 NTH 56 NTH H24 H24 H 0 1 N N N -13.517 16.244 -7.782 -2.465 0.602 8.745 H24 NTH 57 # 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 NTH C1 C2 SING N N 1 NTH C1 C10 SING N N 2 NTH C1 H11 SING N N 3 NTH C1 H12 SING N N 4 NTH C2 C3 SING N N 5 NTH C2 H21 SING N N 6 NTH C2 H22 SING N N 7 NTH C3 O3 DOUB N N 8 NTH C3 C4 SING N N 9 NTH C4 C5 DOUB N N 10 NTH C4 H7 SING N N 11 NTH C5 C6 SING N N 12 NTH C5 C10 SING N N 13 NTH C6 C7 SING N N 14 NTH C6 H61 SING N N 15 NTH C6 H62 SING N N 16 NTH C7 C8 SING N N 17 NTH C7 H71 SING N N 18 NTH C7 H72 SING N N 19 NTH C8 C9 SING N N 20 NTH C8 C14 SING N N 21 NTH C8 H8 SING N N 22 NTH C9 C10 SING N N 23 NTH C9 C11 SING N N 24 NTH C9 H9 SING N N 25 NTH C10 H10 SING N N 26 NTH C11 C12 SING N N 27 NTH C11 H111 SING N N 28 NTH C11 H112 SING N N 29 NTH C12 C13 SING N N 30 NTH C12 H121 SING N N 31 NTH C12 H122 SING N N 32 NTH C13 C14 SING N N 33 NTH C13 C17 SING N N 34 NTH C13 C18 SING N N 35 NTH C14 C15 SING N N 36 NTH C14 H14 SING N N 37 NTH C15 C16 SING N N 38 NTH C15 H151 SING N N 39 NTH C15 H152 SING N N 40 NTH C16 C17 SING N N 41 NTH C16 H161 SING N N 42 NTH C16 H162 SING N N 43 NTH C17 O17 SING N N 44 NTH C17 H17 SING N N 45 NTH O17 C20 SING N N 46 NTH C18 H181 SING N N 47 NTH C18 H182 SING N N 48 NTH C18 H183 SING N N 49 NTH C20 O20 DOUB N N 50 NTH C20 C22 SING N N 51 NTH C21 C22 SING N N 52 NTH C21 C23 SING N N 53 NTH C21 H221 SING N N 54 NTH C21 H222 SING N N 55 NTH C22 H211 SING N N 56 NTH C22 H212 SING N N 57 NTH C23 O23 DOUB N N 58 NTH C23 O24 SING N N 59 NTH O24 H24 SING N N 60 # 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 NTH SMILES ACDLabs 10.04 "O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3C(=CC(=O)CC3)CC4" NTH SMILES_CANONICAL CACTVS 3.341 "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@H]2OC(=O)CCC(O)=O" NTH SMILES CACTVS 3.341 "C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2OC(=O)CCC(O)=O" NTH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@H]34" NTH SMILES "OpenEye OEToolkits" 1.5.0 "CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=CC(=O)CCC34" NTH InChI InChI 1.03 "InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1" NTH InChIKey InChI 1.03 IRQUJNVGEAJGSD-KIEDKLRZSA-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 NTH "SYSTEMATIC NAME" ACDLabs 10.04 "4-oxo-4-{[(9beta,10alpha,13alpha,14beta,17alpha)-3-oxoestr-4-en-17-yl]oxy}butanoic acid" NTH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[(8R,9S,10R,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NTH "Create component" 1999-07-08 RCSB NTH "Modify descriptor" 2011-06-04 RCSB #