data_UHH # _chem_comp.id UHH _chem_comp.name "(3ALPHA,5ALPHA,7ALPHA,8ALPHA,12ALPHA,14BETA,17ALPHA)-3,7,12-TRIHYDROXYCHOL-1-EN-24-AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H39 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-19 _chem_comp.pdbx_modified_date 2018-05-11 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 405.571 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UHH _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 UHH C1 C1 C 0 1 N N N 108.445 15.565 14.260 1.051 -0.214 0.180 C1 UHH 1 UHH C2 C2 C 0 1 N N S 107.316 15.904 15.247 2.067 0.865 -0.185 C2 UHH 2 UHH C3 C3 C 0 1 N N N 108.840 17.806 16.163 0.863 1.274 -2.484 C3 UHH 3 UHH C4 C4 C 0 1 N N S 109.392 18.503 17.411 0.996 1.401 -4.016 C4 UHH 4 UHH C5 C5 C 0 1 N N R 108.239 18.959 18.348 2.101 2.408 -4.397 C5 UHH 5 UHH C6 C6 C 0 1 N N S 107.489 17.682 18.748 3.421 1.966 -3.721 C6 UHH 6 UHH C7 C7 C 0 1 N N N 106.697 18.001 20.024 4.479 2.851 -4.379 C7 UHH 7 UHH C8 C8 C 0 1 N N N 107.629 18.948 20.791 3.977 3.038 -5.822 C8 UHH 8 UHH C9 C9 C 0 1 N N N 108.504 19.589 19.724 2.575 2.389 -5.875 C9 UHH 9 UHH C10 C10 C 0 1 N N N 107.334 19.959 17.611 1.641 3.835 -3.991 C10 UHH 10 UHH C11 C11 C 0 1 N N N 106.334 16.795 14.480 1.543 2.188 0.426 C11 UHH 11 UHH C12 C12 C 0 1 N N N 109.329 14.356 14.598 1.357 -1.400 0.727 C12 UHH 12 UHH C13 C13 C 0 1 N N S 108.577 13.127 15.117 2.757 -1.833 1.028 C13 UHH 13 UHH C14 C14 C 0 1 N N N 107.582 13.520 16.206 3.804 -0.956 0.338 C14 UHH 14 UHH C15 C15 C 0 1 N N R 106.608 14.610 15.730 3.452 0.536 0.472 C15 UHH 15 UHH C16 C16 C 0 1 N N N 105.556 14.848 16.830 4.589 1.448 -0.020 C16 UHH 16 UHH C17 C17 C 0 1 N N R 106.042 15.711 18.003 4.693 1.600 -1.536 C17 UHH 17 UHH C18 C18 C 0 1 N N S 106.808 16.972 17.566 3.339 1.943 -2.187 C18 UHH 18 UHH C19 C19 C 0 1 N N S 107.884 16.635 16.492 2.205 0.959 -1.752 C19 UHH 19 UHH C20 C20 C 0 1 N N R 109.406 20.793 20.044 1.652 3.049 -6.890 C20 UHH 20 UHH C21 C21 C 0 1 N N N 110.628 20.905 19.132 0.265 2.398 -6.838 C21 UHH 21 UHH C22 C22 C 0 1 N N N 109.900 20.877 21.498 2.278 2.972 -8.301 C22 UHH 22 UHH C23 C23 C 0 1 N N N 109.321 22.029 22.307 1.478 3.661 -9.408 C23 UHH 23 UHH C24 C24 C 0 1 N N N 109.874 22.477 23.459 2.155 3.620 -10.765 C24 UHH 24 UHH N1 N1 N 0 1 N N N 109.262 23.475 24.095 1.412 4.247 -11.742 N1 UHH 25 UHH O1 O1 O 0 1 N N N 110.903 21.992 23.912 3.255 3.114 -10.966 O1 UHH 26 UHH O2 O2 O 0 1 N N N 109.525 12.218 15.694 2.921 -3.181 0.598 O2 UHH 27 UHH O3 O3 O 0 1 N N N 106.863 14.899 18.850 5.300 0.442 -2.100 O3 UHH 28 UHH O4 O4 O 0 1 N N N 110.279 17.552 18.011 1.268 0.097 -4.529 O4 UHH 29 UHH H1 H1 H 0 1 N N N 108.609 16.152 13.368 0.001 0.004 0.002 H1 UHH 30 UHH H31 1H3 H 0 1 N N N 109.688 17.407 15.588 0.141 0.477 -2.274 H31 UHH 31 UHH H32 2H3 H 0 1 N N N 108.263 18.552 15.597 0.443 2.205 -2.085 H32 UHH 32 UHH H4 H4 H 0 1 N N N 109.935 19.431 17.178 0.037 1.713 -4.442 H4 UHH 33 UHH H6 H6 H 0 1 N N N 108.159 16.857 19.031 3.647 0.936 -4.043 H6 UHH 34 UHH H71 1H7 H 0 1 N N N 105.734 18.480 19.793 5.471 2.389 -4.360 H71 UHH 35 UHH H72 2H7 H 0 1 N N N 106.433 17.102 20.600 4.552 3.822 -3.878 H72 UHH 36 UHH H81 1H8 H 0 1 N N N 108.239 18.395 21.521 3.937 4.105 -6.066 H81 UHH 37 UHH H82 2H8 H 0 1 N N N 107.069 19.698 21.368 4.651 2.559 -6.541 H82 UHH 38 UHH H9 H9 H 0 1 N N N 109.554 19.905 19.635 2.708 1.349 -6.202 H9 UHH 39 UHH H101 1H10 H 0 0 N N N 107.118 20.813 18.270 2.268 4.225 -3.184 H101 UHH 40 UHH H102 2H10 H 0 0 N N N 107.844 20.316 16.704 1.711 4.519 -4.842 H102 UHH 41 UHH H103 3H10 H 0 0 N N N 106.392 19.464 17.332 0.604 3.820 -3.644 H103 UHH 42 UHH H111 1H11 H 0 0 N N N 105.460 17.009 15.113 2.230 2.555 1.195 H111 UHH 43 UHH H112 2H11 H 0 0 N N N 106.830 17.739 14.209 1.447 2.957 -0.346 H112 UHH 44 UHH H113 3H11 H 0 0 N N N 106.006 16.277 13.566 0.562 2.037 0.886 H113 UHH 45 UHH H12 H12 H 0 1 N N N 110.402 14.371 14.479 0.550 -2.083 0.979 H12 UHH 46 UHH H13 H13 H 0 1 N N N 108.036 12.666 14.277 2.906 -1.814 2.113 H13 UHH 47 UHH H141 1H14 H 0 0 N N N 107.002 12.630 16.490 4.785 -1.162 0.785 H141 UHH 48 UHH H142 2H14 H 0 0 N N N 108.150 13.919 17.059 3.899 -1.250 -0.715 H142 UHH 49 UHH H15 H15 H 0 1 N N N 106.092 14.256 14.826 3.364 0.726 1.553 H15 UHH 50 UHH H161 1H16 H 0 0 N N N 104.698 15.359 16.369 4.426 2.446 0.407 H161 UHH 51 UHH H162 2H16 H 0 0 N N N 105.308 13.861 17.247 5.544 1.090 0.384 H162 UHH 52 UHH H17 H17 H 0 1 N N N 105.154 16.075 18.540 5.392 2.421 -1.737 H17 UHH 53 UHH H18 H18 H 0 1 N N N 106.056 17.651 17.137 3.060 2.947 -1.836 H18 UHH 54 UHH H19 H19 H 0 1 N N N 108.535 15.891 16.974 2.504 -0.040 -2.105 H19 UHH 55 UHH H20 H20 H 0 1 N N N 108.720 21.634 19.863 1.536 4.105 -6.607 H20 UHH 56 UHH H211 1H21 H 0 0 N N N 110.301 20.932 18.082 0.039 1.900 -7.788 H211 UHH 57 UHH H212 2H21 H 0 0 N N N 111.178 21.828 19.368 -0.523 3.137 -6.666 H212 UHH 58 UHH H213 3H21 H 0 0 N N N 111.284 20.036 19.290 0.210 1.647 -6.043 H213 UHH 59 UHH H221 1H22 H 0 0 N N N 109.618 19.940 22.001 2.423 1.918 -8.569 H221 UHH 60 UHH H222 2H22 H 0 0 N N N 110.986 21.046 21.449 3.279 3.423 -8.270 H222 UHH 61 UHH H231 1H23 H 0 0 N N N 109.335 22.893 21.627 1.359 4.720 -9.147 H231 UHH 62 UHH H232 2H23 H 0 0 N N N 108.371 21.603 22.662 0.470 3.239 -9.486 H232 UHH 63 UHH HN11 1HN1 H 0 0 N N N 108.436 23.778 23.619 0.515 4.658 -11.503 HN11 UHH 64 UHH HN12 2HN1 H 0 0 N N N 109.591 23.875 24.950 1.750 4.304 -12.697 HN12 UHH 65 UHH HO2 HO2 H 0 1 N N N 110.200 12.017 15.057 3.875 -3.348 0.572 HO2 UHH 66 UHH HO3 HO3 H 0 1 N N N 107.688 14.719 18.414 5.980 0.155 -1.473 HO3 UHH 67 UHH HO4 HO4 H 0 1 N N N 110.475 16.864 17.386 2.193 -0.095 -4.314 HO4 UHH 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 UHH C1 C12 DOUB N N 1 UHH C1 C2 SING N N 2 UHH C1 H1 SING N N 3 UHH C2 C11 SING N N 4 UHH C2 C15 SING N N 5 UHH C2 C19 SING N N 6 UHH C3 C19 SING N N 7 UHH C3 C4 SING N N 8 UHH C3 H31 SING N N 9 UHH C3 H32 SING N N 10 UHH C4 O4 SING N N 11 UHH C4 C5 SING N N 12 UHH C4 H4 SING N N 13 UHH C5 C10 SING N N 14 UHH C5 C6 SING N N 15 UHH C5 C9 SING N N 16 UHH C6 C18 SING N N 17 UHH C6 C7 SING N N 18 UHH C6 H6 SING N N 19 UHH C7 C8 SING N N 20 UHH C7 H71 SING N N 21 UHH C7 H72 SING N N 22 UHH C8 C9 SING N N 23 UHH C8 H81 SING N N 24 UHH C8 H82 SING N N 25 UHH C9 C20 SING N N 26 UHH C9 H9 SING N N 27 UHH C10 H101 SING N N 28 UHH C10 H102 SING N N 29 UHH C10 H103 SING N N 30 UHH C11 H111 SING N N 31 UHH C11 H112 SING N N 32 UHH C11 H113 SING N N 33 UHH C12 C13 SING N N 34 UHH C12 H12 SING N N 35 UHH C13 O2 SING N N 36 UHH C13 C14 SING N N 37 UHH C13 H13 SING N N 38 UHH C14 C15 SING N N 39 UHH C14 H141 SING N N 40 UHH C14 H142 SING N N 41 UHH C15 C16 SING N N 42 UHH C15 H15 SING N N 43 UHH C16 C17 SING N N 44 UHH C16 H161 SING N N 45 UHH C16 H162 SING N N 46 UHH C17 C18 SING N N 47 UHH C17 O3 SING N N 48 UHH C17 H17 SING N N 49 UHH C18 C19 SING N N 50 UHH C18 H18 SING N N 51 UHH C19 H19 SING N N 52 UHH C20 C21 SING N N 53 UHH C20 C22 SING N N 54 UHH C20 H20 SING N N 55 UHH C21 H211 SING N N 56 UHH C21 H212 SING N N 57 UHH C21 H213 SING N N 58 UHH C22 C23 SING N N 59 UHH C22 H221 SING N N 60 UHH C22 H222 SING N N 61 UHH C23 C24 SING N N 62 UHH C23 H231 SING N N 63 UHH C23 H232 SING N N 64 UHH C24 O1 DOUB N N 65 UHH C24 N1 SING N N 66 UHH N1 HN11 SING N N 67 UHH N1 HN12 SING N N 68 UHH O2 HO2 SING N N 69 UHH O3 HO3 SING N N 70 UHH O4 HO4 SING N N 71 # 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 UHH SMILES ACDLabs 10.04 "O=C(N)CCC(C3CCC2C1C(O)CC4CC(O)C=CC4(C)C1CC(O)C23C)C" UHH SMILES_CANONICAL CACTVS 3.341 "C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C" UHH SMILES CACTVS 3.341 "C[CH](CCC(N)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)C=C[C]4(C)[CH]3C[CH](O)[C]12C" UHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CCC(=O)N)C1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C=C[C@H](C4)O)C)O)O)C" UHH SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCC(=O)N)C1CCC2C1(C(CC3C2C(CC4C3(C=CC(C4)O)C)O)O)C" UHH InChI InChI 1.03 "InChI=1S/C24H39NO4/c1-13(4-7-21(25)29)16-5-6-17-22-18(12-20(28)24(16,17)3)23(2)9-8-15(26)10-14(23)11-19(22)27/h8-9,13-20,22,26-28H,4-7,10-12H2,1-3H3,(H2,25,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1" UHH InChIKey InChI 1.03 FMNKZHQYXMWDCG-OELDTZBJSA-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 UHH "SYSTEMATIC NAME" ACDLabs 10.04 "(3alpha,5alpha,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxychol-1-en-24-amide" UHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R)-4-[(3S,5S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UHH "Create component" 2007-01-19 RCSB UHH "Modify descriptor" 2011-06-04 RCSB UHH "Initial release" 2018-05-16 RCSB #