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                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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/f/h32,35H 
UZ9 InChIKey         InChI                1.02b NZNFUUCLWNSFAF-DBHIRBPIDO 
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 
# 
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" 
# 
