data_LG2
# 
_chem_comp.id                                    LG2 
_chem_comp.name                                  "6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H29 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-23 
_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                        363.493 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LG2 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
LG2 C1   C1   C 0 1 Y N N -40.326 -50.956 117.689 -0.196 -0.525 2.436  C1   LG2 1  
LG2 C2   C2   C 0 1 Y N N -41.307 -50.371 116.835 0.285  -1.046 1.242  C2   LG2 2  
LG2 C3   C3   C 0 1 Y N N -40.985 -49.722 115.594 1.032  -0.263 0.387  C3   LG2 3  
LG2 C4   C4   C 0 1 Y N N -39.576 -49.659 115.182 1.313  1.047  0.724  C4   LG2 4  
LG2 C5   C5   C 0 1 Y N N -38.570 -50.251 116.051 0.838  1.566  1.911  C5   LG2 5  
LG2 C6   C6   C 0 1 Y N N -38.927 -50.898 117.293 0.083  0.780  2.773  C6   LG2 6  
LG2 C7   C7   C 0 1 N N N -37.829 -51.524 118.184 -0.390 1.405  4.059  C7   LG2 7  
LG2 C8   C8   C 0 1 N N N -38.460 -52.554 119.172 -1.532 0.590  4.663  C8   LG2 8  
LG2 C9   C9   C 0 1 N N N -39.585 -51.850 119.947 -1.094 -0.877 4.736  C9   LG2 9  
LG2 C10  C10  C 0 1 N N N -40.769 -51.648 119.004 -1.021 -1.429 3.314  C10  LG2 10 
LG2 C11  C11  C 0 1 N N N -42.161 -49.174 114.837 1.550  -0.838 -0.906 C11  LG2 11 
LG2 C12  C12  C 0 1 Y N N -42.852 -50.109 113.899 0.749  -0.497 -2.136 C12  LG2 12 
LG2 N13  N13  N 0 1 Y N N -42.220 -51.278 113.540 1.373  -0.096 -3.226 N13  LG2 13 
LG2 C14  C14  C 0 1 Y N N -42.850 -52.181 112.720 0.721  0.209  -4.329 C14  LG2 14 
LG2 C15  C15  C 0 1 Y N N -44.175 -51.946 112.219 -0.670 0.127  -4.376 C15  LG2 15 
LG2 C16  C16  C 0 1 Y N N -44.843 -50.734 112.566 -1.362 -0.290 -3.231 C16  LG2 16 
LG2 C17  C17  C 0 1 Y N N -44.176 -49.810 113.412 -0.629 -0.604 -2.101 C17  LG2 17 
LG2 C18  C18  C 0 1 N N N -44.882 -52.967 111.341 -1.402 0.474  -5.611 C18  LG2 18 
LG2 O19  O19  O 0 1 N N N -46.021 -52.743 110.953 -2.614 0.399  -5.640 O19  LG2 19 
LG2 O20  O20  O 0 1 N N N -44.278 -54.122 110.994 -0.725 0.874  -6.705 O20  LG2 20 
LG2 C21  C21  C 0 1 N N N -41.974 -47.792 114.263 3.066  -0.968 -1.064 C21  LG2 21 
LG2 C22  C22  C 0 1 N N N -42.914 -48.013 115.435 2.209  -2.217 -0.851 C22  LG2 22 
LG2 C23  C23  C 0 1 N N N -37.133 -50.391 118.963 0.771  1.458  5.052  C23  LG2 23 
LG2 C24  C24  C 0 1 N N N -36.739 -52.244 117.375 -0.879 2.827  3.778  C24  LG2 24 
LG2 C25  C25  C 0 1 N N N -41.365 -53.014 118.670 -2.436 -1.535 2.740  C25  LG2 25 
LG2 C26  C26  C 0 1 N N N -41.862 -50.894 119.759 -0.384 -2.820 3.345  C26  LG2 26 
LG2 C27  C27  C 0 1 N N N -39.105 -49.013 113.894 2.130  1.908  -0.203 C27  LG2 27 
LG2 HC2  2HC  H 0 1 N N N -42.365 -50.419 117.142 0.069  -2.071 0.979  HC2  LG2 28 
LG2 HC5  5HC  H 0 1 N N N -37.979 -50.976 115.445 1.054  2.591  2.173  HC5  LG2 29 
LG2 HC81 1HC8 H 0 0 N N N -37.704 -53.024 119.844 -2.418 0.678  4.034  HC81 LG2 30 
LG2 HC82 2HC8 H 0 0 N N N -38.806 -53.483 118.661 -1.754 0.957  5.665  HC82 LG2 31 
LG2 HC91 1HC9 H 0 0 N N N -39.868 -52.393 120.879 -1.820 -1.448 5.315  HC91 LG2 32 
LG2 HC92 2HC9 H 0 0 N N N -39.248 -50.899 120.421 -0.113 -0.944 5.206  HC92 LG2 33 
LG2 HC41 1HC4 H 0 0 N N N -42.326 -53.110 112.439 1.269  0.529  -5.203 HC41 LG2 34 
LG2 HC61 1HC6 H 0 0 N N N -45.856 -50.520 112.185 -2.439 -0.365 -3.232 HC61 LG2 35 
LG2 HC71 1HC7 H 0 0 N N N -44.669 -48.865 113.696 -1.129 -0.930 -1.200 HC71 LG2 36 
LG2 HO02 2HO0 H 0 0 N N N -44.719 -54.759 110.445 -1.205 1.102  -7.513 HO02 LG2 37 
LG2 H211 1H21 H 0 0 N N N -42.068 -47.338 113.249 3.484  -0.807 -2.058 H211 LG2 38 
LG2 H212 2H21 H 0 0 N N N -41.099 -47.130 114.065 3.689  -0.637 -0.233 H212 LG2 39 
LG2 H221 1H22 H 0 0 N N N -43.017 -47.581 116.458 2.268  -2.709 0.119  H221 LG2 40 
LG2 H222 2H22 H 0 0 N N N -43.987 -47.789 115.641 2.063  -2.879 -1.705 H222 LG2 41 
LG2 H231 1H23 H 0 0 N N N -36.341 -50.842 119.605 0.437  1.928  5.978  H231 LG2 42 
LG2 H232 2H23 H 0 0 N N N -37.851 -49.765 119.543 1.116  0.446  5.263  H232 LG2 43 
LG2 H233 3H23 H 0 0 N N N -36.739 -49.590 118.295 1.589  2.039  4.625  H233 LG2 44 
LG2 H241 1H24 H 0 0 N N N -35.947 -52.695 118.017 -1.204 3.290  4.710  H241 LG2 45 
LG2 H242 2H24 H 0 0 N N N -36.293 -51.563 116.613 -0.066 3.412  3.347  H242 LG2 46 
LG2 H243 3H24 H 0 0 N N N -37.186 -53.008 116.697 -1.713 2.793  3.078  H243 LG2 47 
LG2 H251 1H25 H 0 0 N N N -41.684 -53.512 119.616 -3.036 -2.189 3.373  H251 LG2 48 
LG2 H252 2H25 H 0 0 N N N -40.669 -53.646 118.071 -2.890 -0.544 2.708  H252 LG2 49 
LG2 H253 3H25 H 0 0 N N N -42.193 -52.946 117.926 -2.390 -1.947 1.732  H253 LG2 50 
LG2 H261 1H26 H 0 0 N N N -42.181 -51.392 120.705 -0.979 -3.477 3.980  H261 LG2 51 
LG2 H262 2H26 H 0 0 N N N -42.740 -50.709 119.097 -0.348 -3.226 2.334  H262 LG2 52 
LG2 H263 3H26 H 0 0 N N N -41.550 -49.842 119.955 0.626  -2.747 3.745  H263 LG2 53 
LG2 H271 1H27 H 0 0 N N N -38.036 -48.965 113.581 3.191  1.748  -0.007 H271 LG2 54 
LG2 H272 2H27 H 0 0 N N N -39.497 -47.969 113.886 1.907  1.643  -1.236 H272 LG2 55 
LG2 H273 3H27 H 0 0 N N N -39.671 -49.490 113.060 1.885  2.957  -0.035 H273 LG2 56 
# 
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 
LG2 C1  C2   DOUB Y N 1  
LG2 C1  C6   SING Y N 2  
LG2 C1  C10  SING N N 3  
LG2 C2  C3   SING Y N 4  
LG2 C2  HC2  SING N N 5  
LG2 C3  C4   DOUB Y N 6  
LG2 C3  C11  SING N N 7  
LG2 C4  C5   SING Y N 8  
LG2 C4  C27  SING N N 9  
LG2 C5  C6   DOUB Y N 10 
LG2 C5  HC5  SING N N 11 
LG2 C6  C7   SING N N 12 
LG2 C7  C8   SING N N 13 
LG2 C7  C23  SING N N 14 
LG2 C7  C24  SING N N 15 
LG2 C8  C9   SING N N 16 
LG2 C8  HC81 SING N N 17 
LG2 C8  HC82 SING N N 18 
LG2 C9  C10  SING N N 19 
LG2 C9  HC91 SING N N 20 
LG2 C9  HC92 SING N N 21 
LG2 C10 C25  SING N N 22 
LG2 C10 C26  SING N N 23 
LG2 C11 C12  SING N N 24 
LG2 C11 C21  SING N N 25 
LG2 C11 C22  SING N N 26 
LG2 C12 N13  DOUB Y N 27 
LG2 C12 C17  SING Y N 28 
LG2 N13 C14  SING Y N 29 
LG2 C14 C15  DOUB Y N 30 
LG2 C14 HC41 SING N N 31 
LG2 C15 C16  SING Y N 32 
LG2 C15 C18  SING N N 33 
LG2 C16 C17  DOUB Y N 34 
LG2 C16 HC61 SING N N 35 
LG2 C17 HC71 SING N N 36 
LG2 C18 O19  DOUB N N 37 
LG2 C18 O20  SING N N 38 
LG2 O20 HO02 SING N N 39 
LG2 C21 C22  SING N N 40 
LG2 C21 H211 SING N N 41 
LG2 C21 H212 SING N N 42 
LG2 C22 H221 SING N N 43 
LG2 C22 H222 SING N N 44 
LG2 C23 H231 SING N N 45 
LG2 C23 H232 SING N N 46 
LG2 C23 H233 SING N N 47 
LG2 C24 H241 SING N N 48 
LG2 C24 H242 SING N N 49 
LG2 C24 H243 SING N N 50 
LG2 C25 H251 SING N N 51 
LG2 C25 H252 SING N N 52 
LG2 C25 H253 SING N N 53 
LG2 C26 H261 SING N N 54 
LG2 C26 H262 SING N N 55 
LG2 C26 H263 SING N N 56 
LG2 C27 H271 SING N N 57 
LG2 C27 H272 SING N N 58 
LG2 C27 H273 SING N N 59 
# 
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 
LG2 SMILES           ACDLabs              10.04 O=C(O)c1cnc(cc1)C4(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC4                                                                                               
LG2 InChI            InChI                1.02b InChI=1/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)/f/h26H 
LG2 InChIKey         InChI                1.02b SLXTWXQUEZSSTJ-HXTKINSTCN                                                                                                                        
LG2 SMILES_CANONICAL CACTVS               3.341 Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(O)=O)C(C)(C)CCC2(C)C                                                                                               
LG2 SMILES           CACTVS               3.341 Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(O)=O)C(C)(C)CCC2(C)C                                                                                               
LG2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(=O)O)C(CCC2(C)C)(C)C                                                                                               
LG2 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(=O)O)C(CCC2(C)C)(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 
LG2 "SYSTEMATIC NAME" ACDLabs              10.04 "6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid" 
LG2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid"        
# 
