data_UZ9 # _chem_comp.id UZ9 _chem_comp.name "(2S)-2-AMINO-6-({(4R)-4-[(10R,13S)-10,13-DIMETHYL-3-OXOHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL}AMINO)HEXANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H50 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-08 _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 502.729 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UZ9 _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 1UZ9 _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 UZ9 C1 C1 C 0 1 N N N 39.741 30.515 39.984 1.898 0.456 -7.617 C1 UZ9 1 UZ9 C2 C2 C 0 1 N N N 39.485 31.626 41.016 1.763 -1.021 -7.995 C2 UZ9 2 UZ9 C3 C3 C 0 1 N N N 38.428 31.230 42.014 0.500 -1.194 -8.810 C3 UZ9 3 UZ9 C4 C4 C 0 1 N N N 37.222 30.495 41.466 -0.791 -0.641 -8.252 C4 UZ9 4 UZ9 C5 C5 C 0 1 N N R 37.639 29.374 40.490 -0.570 0.824 -7.862 C5 UZ9 5 UZ9 C6 C6 C 0 1 N N N 36.354 28.774 39.897 -1.822 1.342 -7.148 C6 UZ9 6 UZ9 N N N 0 1 N N N 28.126 33.352 28.341 -1.564 -0.259 10.962 N UZ9 7 UZ9 CA CA C 0 1 N N S 27.514 34.222 29.347 -0.100 -0.360 10.913 CA UZ9 8 UZ9 CB CB C 0 1 N N N 28.402 34.272 30.570 0.411 0.267 9.616 CB UZ9 9 UZ9 CG CG C 0 1 N N N 29.809 34.699 30.244 -0.190 -0.472 8.419 CG UZ9 10 UZ9 CD CD C 0 1 N N N 30.224 35.767 31.233 0.321 0.155 7.121 CD UZ9 11 UZ9 CE CE C 0 1 N N N 31.443 36.470 30.691 -0.280 -0.584 5.925 CE UZ9 12 UZ9 NZ NZ N 0 1 N N N 32.620 35.922 31.308 0.210 0.016 4.682 NZ UZ9 13 UZ9 C24 C24 C 0 1 N N N 33.028 36.360 32.485 -0.189 -0.474 3.492 C24 UZ9 14 UZ9 O2 O2 O 0 1 N N N 32.405 37.178 33.159 -0.954 -1.414 3.450 O2 UZ9 15 UZ9 C23 C23 C 0 1 N N N 34.362 35.811 32.924 0.314 0.144 2.214 C23 UZ9 16 UZ9 C22 C22 C 0 1 N N N 34.301 35.285 34.359 -0.286 -0.595 1.017 C22 UZ9 17 UZ9 C20 C20 C 0 1 N N R 35.467 34.334 34.625 0.225 0.032 -0.280 C20 UZ9 18 UZ9 C21 C21 C 0 1 N N N 36.767 35.131 34.602 1.750 -0.072 -0.330 C21 UZ9 19 UZ9 C17 C17 C 0 1 N N R 35.299 33.552 35.932 -0.376 -0.707 -1.476 C17 UZ9 20 UZ9 C16 C16 C 0 1 N N N 34.005 32.702 35.966 -1.918 -0.555 -1.481 C16 UZ9 21 UZ9 C13 C13 C 0 1 N N R 36.359 32.513 36.302 0.096 -0.075 -2.781 C13 UZ9 22 UZ9 C12 C12 C 0 1 N N N 37.675 33.020 36.883 1.341 -0.656 -3.443 C12 UZ9 23 UZ9 C18 C18 C 0 1 N N N 36.647 31.603 35.096 0.267 1.433 -2.595 C18 UZ9 24 UZ9 C14 C14 C 0 1 N N S 35.635 31.756 37.411 -1.107 -0.293 -3.739 C14 UZ9 25 UZ9 C15 C15 C 0 1 N N N 34.240 31.476 36.820 -2.290 0.089 -2.844 C15 UZ9 26 UZ9 C8 C8 C 0 1 N N R 36.376 30.562 38.002 -0.889 0.582 -4.958 C8 UZ9 27 UZ9 C7 C7 C 0 1 N N N 35.552 29.768 39.035 -2.086 0.490 -5.905 C7 UZ9 28 UZ9 C9 C9 C 0 1 N N S 37.700 31.083 38.579 0.377 0.074 -5.665 C9 UZ9 29 UZ9 C11 C11 C 0 1 N N N 38.460 31.861 37.477 1.596 0.112 -4.750 C11 UZ9 30 UZ9 C10 C10 C 0 1 N N S 38.473 29.972 39.321 0.628 0.936 -6.917 C10 UZ9 31 UZ9 C19 C19 C 0 1 N N N 38.960 28.930 38.297 0.812 2.390 -6.478 C19 UZ9 32 UZ9 O1 O1 O 0 1 N N N 38.482 31.545 43.207 0.524 -1.757 -9.878 O1 UZ9 33 UZ9 C C C 0 1 N N N 27.239 35.590 28.784 0.492 0.367 12.092 C UZ9 34 UZ9 O O O 0 1 N N N 26.590 36.419 29.438 1.658 -0.041 12.617 O UZ9 35 UZ9 OXT OXT O 0 1 N N N 27.662 35.861 27.656 -0.081 1.320 12.564 OXT UZ9 36 UZ9 H1C1 1H1C H 0 0 N N N 40.328 29.685 40.441 2.750 0.584 -6.949 H1C1 UZ9 37 UZ9 H1C2 2H1C H 0 0 N N N 40.468 30.859 39.212 2.051 1.049 -8.518 H1C2 UZ9 38 UZ9 H2C1 1H2C H 0 0 N N N 39.232 32.591 40.519 1.702 -1.627 -7.091 H2C1 UZ9 39 UZ9 H2C2 2H2C H 0 0 N N N 40.429 31.933 41.524 2.626 -1.328 -8.587 H2C2 UZ9 40 UZ9 H4C1 1H4C H 0 0 N N N 36.495 31.197 40.994 -1.083 -1.214 -7.371 H4C1 UZ9 41 UZ9 H4C2 2H4C H 0 0 N N N 36.576 30.103 42.286 -1.573 -0.705 -9.008 H4C2 UZ9 42 UZ9 H5 H5 H 0 1 N N N 38.224 28.590 41.025 -0.387 1.417 -8.758 H5 UZ9 43 UZ9 H6C1 1H6C H 0 0 N N N 35.713 28.342 40.701 -2.677 1.278 -7.821 H6C1 UZ9 44 UZ9 H6C2 2H6C H 0 0 N N N 36.581 27.846 39.322 -1.669 2.380 -6.852 H6C2 UZ9 45 UZ9 HN1 1HN H 0 1 N N N 28.869 32.823 28.798 -1.789 0.723 10.926 HN1 UZ9 46 UZ9 HN2 2HN H 0 1 N N N 28.650 33.943 27.696 -1.912 -0.667 10.107 HN2 UZ9 47 UZ9 HA HA H 0 1 N N N 26.540 33.770 29.647 0.193 -1.409 10.950 HA UZ9 48 UZ9 HBC1 1HBC H 0 0 N N N 28.394 33.298 31.112 1.498 0.192 9.580 HBC1 UZ9 49 UZ9 HBC2 2HBC H 0 0 N N N 27.959 34.921 31.361 0.118 1.316 9.579 HBC2 UZ9 50 UZ9 HGC1 1HGC H 0 0 N N N 29.923 35.028 29.185 -1.276 -0.397 8.455 HGC1 UZ9 51 UZ9 HGC2 2HGC H 0 0 N N N 30.521 33.842 30.214 0.103 -1.521 8.456 HGC2 UZ9 52 UZ9 HDC1 1HDC H 0 0 N N N 30.384 35.362 32.259 1.408 0.080 7.085 HDC1 UZ9 53 UZ9 HDC2 2HDC H 0 0 N N N 29.395 36.472 31.475 0.028 1.204 7.085 HDC2 UZ9 54 UZ9 HEC1 1HEC H 0 0 N N N 31.380 37.577 30.809 -1.366 -0.509 5.961 HEC1 UZ9 55 UZ9 HEC2 2HEC H 0 0 N N N 31.493 36.432 29.578 0.013 -1.633 5.961 HEC2 UZ9 56 UZ9 HZ HZ H 0 1 N N N 33.145 35.188 30.832 0.822 0.768 4.715 HZ UZ9 57 UZ9 H231 1H23 H 0 0 N N N 35.176 36.563 32.798 1.401 0.069 2.178 H231 UZ9 58 UZ9 H232 2H23 H 0 0 N N N 34.737 35.033 32.218 0.021 1.193 2.177 H232 UZ9 59 UZ9 H221 1H22 H 0 0 N N N 33.318 34.811 34.587 -1.373 -0.520 1.053 H221 UZ9 60 UZ9 H222 2H22 H 0 0 N N N 34.262 36.113 35.104 0.006 -1.644 1.054 H222 UZ9 61 UZ9 H20 H20 H 0 1 N N N 35.504 33.597 33.789 -0.068 1.081 -0.316 H20 UZ9 62 UZ9 H211 1H21 H 0 0 N N N 37.618 34.437 34.796 2.043 -1.122 -0.293 H211 UZ9 63 UZ9 H212 2H21 H 0 0 N N N 36.751 35.993 35.309 2.115 0.374 -1.254 H212 UZ9 64 UZ9 H213 3H21 H 0 0 N N N 36.896 35.709 33.657 2.179 0.454 0.522 H213 UZ9 65 UZ9 H17 H17 H 0 1 N N N 35.242 34.291 36.765 -0.101 -1.761 -1.445 H17 UZ9 66 UZ9 H161 1H16 H 0 0 N N N 33.641 32.443 34.944 -2.391 -1.533 -1.388 H161 UZ9 67 UZ9 H162 2H16 H 0 0 N N N 33.120 33.290 36.304 -2.233 0.092 -0.662 H162 UZ9 68 UZ9 H121 1H12 H 0 0 N N N 37.518 33.841 37.621 1.148 -1.706 -3.663 H121 UZ9 69 UZ9 H122 2H12 H 0 0 N N N 38.272 33.589 36.132 2.205 -0.566 -2.785 H122 UZ9 70 UZ9 H181 1H18 H 0 0 N N N 37.420 30.846 35.366 0.515 1.892 -3.552 H181 UZ9 71 UZ9 H182 2H18 H 0 0 N N N 36.933 32.187 34.190 -0.662 1.860 -2.218 H182 UZ9 72 UZ9 H183 3H18 H 0 0 N N N 35.719 31.130 34.698 1.069 1.623 -1.882 H183 UZ9 73 UZ9 H14 H14 H 0 1 N N N 35.486 32.481 38.245 -1.175 -1.341 -4.032 H14 UZ9 74 UZ9 H151 1H15 H 0 0 N N N 34.141 30.503 36.285 -3.218 -0.333 -3.230 H151 UZ9 75 UZ9 H152 2H15 H 0 0 N N N 33.444 31.265 37.571 -2.369 1.172 -2.750 H152 UZ9 76 UZ9 H8 H8 H 0 1 N N N 36.623 29.870 37.164 -0.746 1.617 -4.647 H8 UZ9 77 UZ9 H7C1 1H7C H 0 0 N N N 34.982 30.468 39.689 -2.235 -0.548 -6.201 H7C1 UZ9 78 UZ9 H7C2 2H7C H 0 0 N N N 34.709 29.242 38.529 -2.979 0.854 -5.397 H7C2 UZ9 79 UZ9 H9 H9 H 0 1 N N N 37.424 31.836 39.353 0.200 -0.955 -5.976 H9 UZ9 80 UZ9 H111 1H11 H 0 0 N N N 39.448 32.212 37.856 2.445 -0.334 -5.268 H111 UZ9 81 UZ9 H112 2H11 H 0 0 N N N 38.802 31.167 36.674 1.831 1.150 -4.513 H112 UZ9 82 UZ9 H191 1H19 H 0 0 N N N 38.036 28.534 37.814 1.006 3.012 -7.351 H191 UZ9 83 UZ9 H192 2H19 H 0 0 N N N 39.610 28.139 38.737 -0.091 2.736 -5.978 H192 UZ9 84 UZ9 H193 3H19 H 0 0 N N N 39.709 29.328 37.574 1.656 2.457 -5.790 H193 UZ9 85 UZ9 H H H 0 1 N N N 26.416 37.282 29.082 2.038 0.425 13.373 H UZ9 86 # 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 UZ9 C1 C2 SING N N 1 UZ9 C1 C10 SING N N 2 UZ9 C1 H1C1 SING N N 3 UZ9 C1 H1C2 SING N N 4 UZ9 C2 C3 SING N N 5 UZ9 C2 H2C1 SING N N 6 UZ9 C2 H2C2 SING N N 7 UZ9 C3 C4 SING N N 8 UZ9 C3 O1 DOUB N N 9 UZ9 C4 C5 SING N N 10 UZ9 C4 H4C1 SING N N 11 UZ9 C4 H4C2 SING N N 12 UZ9 C5 C6 SING N N 13 UZ9 C5 C10 SING N N 14 UZ9 C5 H5 SING N N 15 UZ9 C6 C7 SING N N 16 UZ9 C6 H6C1 SING N N 17 UZ9 C6 H6C2 SING N N 18 UZ9 N CA SING N N 19 UZ9 N HN1 SING N N 20 UZ9 N HN2 SING N N 21 UZ9 CA CB SING N N 22 UZ9 CA C SING N N 23 UZ9 CA HA SING N N 24 UZ9 CB CG SING N N 25 UZ9 CB HBC1 SING N N 26 UZ9 CB HBC2 SING N N 27 UZ9 CG CD SING N N 28 UZ9 CG HGC1 SING N N 29 UZ9 CG HGC2 SING N N 30 UZ9 CD CE SING N N 31 UZ9 CD HDC1 SING N N 32 UZ9 CD HDC2 SING N N 33 UZ9 CE NZ SING N N 34 UZ9 CE HEC1 SING N N 35 UZ9 CE HEC2 SING N N 36 UZ9 NZ C24 SING N N 37 UZ9 NZ HZ SING N N 38 UZ9 C24 O2 DOUB N N 39 UZ9 C24 C23 SING N N 40 UZ9 C23 C22 SING N N 41 UZ9 C23 H231 SING N N 42 UZ9 C23 H232 SING N N 43 UZ9 C22 C20 SING N N 44 UZ9 C22 H221 SING N N 45 UZ9 C22 H222 SING N N 46 UZ9 C20 C21 SING N N 47 UZ9 C20 C17 SING N N 48 UZ9 C20 H20 SING N N 49 UZ9 C21 H211 SING N N 50 UZ9 C21 H212 SING N N 51 UZ9 C21 H213 SING N N 52 UZ9 C17 C16 SING N N 53 UZ9 C17 C13 SING N N 54 UZ9 C17 H17 SING N N 55 UZ9 C16 C15 SING N N 56 UZ9 C16 H161 SING N N 57 UZ9 C16 H162 SING N N 58 UZ9 C13 C12 SING N N 59 UZ9 C13 C18 SING N N 60 UZ9 C13 C14 SING N N 61 UZ9 C12 C11 SING N N 62 UZ9 C12 H121 SING N N 63 UZ9 C12 H122 SING N N 64 UZ9 C18 H181 SING N N 65 UZ9 C18 H182 SING N N 66 UZ9 C18 H183 SING N N 67 UZ9 C14 C15 SING N N 68 UZ9 C14 C8 SING N N 69 UZ9 C14 H14 SING N N 70 UZ9 C15 H151 SING N N 71 UZ9 C15 H152 SING N N 72 UZ9 C8 C7 SING N N 73 UZ9 C8 C9 SING N N 74 UZ9 C8 H8 SING N N 75 UZ9 C7 H7C1 SING N N 76 UZ9 C7 H7C2 SING N N 77 UZ9 C9 C11 SING N N 78 UZ9 C9 C10 SING N N 79 UZ9 C9 H9 SING N N 80 UZ9 C11 H111 SING N N 81 UZ9 C11 H112 SING N N 82 UZ9 C10 C19 SING N N 83 UZ9 C19 H191 SING N N 84 UZ9 C19 H192 SING N N 85 UZ9 C19 H193 SING N N 86 UZ9 C O SING N N 87 UZ9 C OXT DOUB N N 88 UZ9 O H SING N N 89 # 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 UZ9 SMILES ACDLabs 10.04 "O=C(O)C(N)CCCCNC(=O)CCC(C1CCC2C1(C)CCC4C2CCC3CC(=O)CCC34C)C" UZ9 SMILES_CANONICAL CACTVS 3.341 "C[C@H](CCC(=O)NCCCC[C@H](N)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C" UZ9 SMILES CACTVS 3.341 "C[CH](CCC(=O)NCCCC[CH](N)C(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C" UZ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CCC(=O)NCCCC[C@@H](C(=O)O)N)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C" UZ9 SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCC(=O)NCCCCC(C(=O)O)N)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C" UZ9 InChI InChI 1.03 "InChI=1S/C30H50N2O4/c1-19(7-12-27(34)32-17-5-4-6-26(31)28(35)36)23-10-11-24-22-9-8-20-18-21(33)13-15-29(20,2)25(22)14-16-30(23,24)3/h19-20,22-26H,4-18,31H2,1-3H3,(H,32,34)(H,35,36)/t19-,20-,22+,23-,24+,25+,26+,29+,30-/m1/s1" UZ9 InChIKey InChI 1.03 NZNFUUCLWNSFAF-HLKVRRRCSA-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 UZ9 "SYSTEMATIC NAME" ACDLabs 10.04 "N~6~-[(5beta,14beta,17alpha)-3,24-dioxocholan-24-yl]-L-lysine" UZ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic 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 UZ9 "Create component" 2004-03-08 RCSB UZ9 "Modify descriptor" 2011-06-04 RCSB #