data_C3D
# 
_chem_comp.id                                    C3D 
_chem_comp.name                                  (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H31 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        413.551 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C3D 
_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                  PDBJ 
# 
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 
C3D C1   C1   C 0 1 N N R 30.613 -1.214 27.636 2.587  4.390  0.190  C1   C3D 1  
C3D C2   C2   C 0 1 N N S 31.104 0.165  28.234 3.986  4.587  -0.474 C2   C3D 2  
C3D C3   C3   C 0 1 N N N 30.318 1.364  27.631 4.290  3.464  -1.479 C3   C3D 3  
C3D C4   C4   C 0 1 N N N 28.831 1.277  27.985 3.252  3.450  -2.600 C4   C3D 4  
C3D C5   C5   C 0 1 Y N N 28.272 -0.107 27.653 1.828  3.581  -2.124 C5   C3D 5  
C3D C6   C6   C 0 1 Y N N 26.913 -0.204 27.405 0.793  3.279  -3.023 C6   C3D 6  
C3D C7   C7   C 0 1 Y N N 26.340 -1.448 27.103 -0.543 3.431  -2.652 C7   C3D 7  
C3D C8   C8   C 0 1 Y N N 27.121 -2.580 27.035 -0.861 3.898  -1.382 C8   C3D 8  
C3D C9   C9   C 0 1 Y N N 28.474 -2.491 27.290 0.156  4.211  -0.482 C9   C3D 9  
C3D C10  C10  C 0 1 Y N N 29.071 -1.262 27.602 1.509  4.058  -0.838 C10  C3D 10 
C3D C11  C11  C 0 1 Y N N 32.634 0.300  28.150 5.096  4.862  0.530  C11  C3D 11 
C3D C12  C12  C 0 1 Y N N 33.436 -0.090 29.184 5.264  6.145  1.043  C12  C3D 12 
C3D C13  C13  C 0 1 Y N N 34.824 0.056  29.109 6.281  6.397  1.964  C13  C3D 13 
C3D C14  C14  C 0 1 Y N N 35.442 0.620  28.039 7.128  5.364  2.368  C14  C3D 14 
C3D C15  C15  C 0 1 Y N N 34.643 1.041  27.010 6.956  4.080  1.851  C15  C3D 15 
C3D C16  C16  C 0 1 Y N N 33.273 0.884  27.061 5.939  3.828  0.931  C16  C3D 16 
C3D C17  C17  C 0 1 Y N N 31.243 -1.619 26.288 2.583  3.416  1.369  C17  C3D 17 
C3D C18  C18  C 0 1 Y N N 30.856 -1.022 25.100 2.902  3.878  2.639  C18  C3D 18 
C3D C19  C19  C 0 1 Y N N 31.402 -1.408 23.925 2.899  2.990  3.715  C19  C3D 19 
C3D C20  C20  C 0 1 Y N N 32.410 -2.343 23.908 2.578  1.648  3.511  C20  C3D 20 
C3D C21  C21  C 0 1 Y N N 32.822 -2.930 25.100 2.260  1.194  2.231  C21  C3D 21 
C3D C22  C22  C 0 1 Y N N 32.259 -2.544 26.292 2.263  2.082  1.155  C22  C3D 22 
C3D C24  C24  C 0 1 N N N 33.577 -3.853 22.369 3.482  1.056  5.630  C24  C3D 23 
C3D C25  C25  C 0 1 N N N 33.930 -3.811 20.891 3.907  -0.249 6.278  C25  C3D 24 
C3D C27  C27  C 0 1 N N N 33.267 -4.536 18.611 5.320  -1.220 7.975  C27  C3D 25 
C3D C28  C28  C 0 1 N N N 32.428 -3.785 17.560 5.902  -0.746 9.299  C28  C3D 26 
C3D O7   O7   O 0 1 N N N 24.999 -1.535 26.836 -1.533 3.129  -3.536 O7   C3D 27 
C3D O23  O23  O 0 1 N N N 32.965 -2.641 22.668 2.578  0.782  4.561  O23  C3D 28 
C3D N26  N26  N 0 1 N N N 32.820 -4.131 19.978 4.865  0.025  7.355  N26  C3D 29 
C3D C29  C29  C 0 1 N N N 31.235 -3.232 18.362 5.181  0.563  9.605  C29  C3D 30 
C3D C30  C30  C 0 1 N N N 31.951 -2.952 19.709 4.228  0.776  8.438  C30  C3D 31 
C3D H1   H1   H 0 1 N N N 30.986 -1.985 28.326 2.318  5.359  0.633  H1   C3D 32 
C3D H2   H2   H 0 1 N N N 30.870 0.183  29.309 3.930  5.517  -1.060 H2   C3D 33 
C3D H31  1H3  H 0 1 N N N 30.427 1.349  26.536 4.293  2.496  -0.960 H31  C3D 34 
C3D H32  2H3  H 0 1 N N N 30.725 2.297  28.048 5.291  3.589  -1.910 H32  C3D 35 
C3D H41  1H4  H 0 1 N N N 28.708 1.464  29.062 3.369  2.521  -3.171 H41  C3D 36 
C3D H42  2H4  H 0 1 N N N 28.284 2.029  27.397 3.456  4.284  -3.283 H42  C3D 37 
C3D H6   H6   H 0 1 N N N 26.293 0.680  27.444 1.022  2.927  -4.026 H6   C3D 38 
C3D H8   H8   H 0 1 N N N 26.677 -3.532 26.784 -1.901 4.019  -1.095 H8   C3D 39 
C3D H9   H9   H 0 1 N N N 29.083 -3.382 27.249 -0.111 4.577  0.507  H9   C3D 40 
C3D H12  H12  H 0 1 N N N 32.992 -0.517 30.071 4.610  6.956  0.734  H12  C3D 41 
C3D H13  H13  H 0 1 N N N 35.428 -0.293 29.933 6.415  7.397  2.366  H13  C3D 42 
C3D H14  H14  H 0 1 N N N 36.516 0.731  28.002 7.920  5.560  3.084  H14  C3D 43 
C3D H15  H15  H 0 1 N N N 35.093 1.504  26.144 7.615  3.276  2.166  H15  C3D 44 
C3D H16  H16  H 0 1 N N N 32.677 1.226  26.228 5.813  2.824  0.534  H16  C3D 45 
C3D H18  H18  H 0 1 N N N 30.111 -0.240 25.112 3.152  4.922  2.808  H18  C3D 46 
C3D H19  H19  H 0 1 N N N 31.046 -0.982 22.999 3.148  3.350  4.710  H19  C3D 47 
C3D H21  H21  H 0 1 N N N 33.587 -3.692 25.088 2.010  0.149  2.066  H21  C3D 48 
C3D H22  H22  H 0 1 N N N 32.611 -2.963 27.223 2.014  1.719  0.162  H22  C3D 49 
C3D H241 1H24 H 0 0 N N N 32.893 -4.689 22.576 4.354  1.568  5.212  H241 C3D 50 
C3D H242 2H24 H 0 0 N N N 34.476 -4.004 22.985 2.987  1.719  6.347  H242 C3D 51 
C3D H251 1H25 H 0 0 N N N 34.729 -4.547 20.717 3.049  -0.777 6.708  H251 C3D 52 
C3D H252 2H25 H 0 0 N N N 34.225 -2.774 20.671 4.395  -0.897 5.544  H252 C3D 53 
C3D H271 1H27 H 0 0 N N N 33.130 -5.620 18.485 6.069  -1.735 7.365  H271 C3D 54 
C3D H272 2H27 H 0 0 N N N 34.330 -4.287 18.481 4.486  -1.909 8.162  H272 C3D 55 
C3D H281 1H28 H 0 0 N N N 32.093 -4.460 16.758 6.979  -0.564 9.208  H281 C3D 56 
C3D H282 2H28 H 0 0 N N N 32.999 -2.993 17.053 5.752  -1.487 10.092 H282 C3D 57 
C3D HO7  HO7  H 0 1 N N N 24.514 -1.555 27.652 -2.362 2.948  -3.063 HO7  C3D 58 
C3D H291 1H29 H 0 0 N N N 30.795 -2.330 17.912 4.645  0.518  10.558 H291 C3D 59 
C3D H292 2H29 H 0 0 N N N 30.364 -3.901 18.426 5.909  1.381  9.668  H292 C3D 60 
C3D H301 1H30 H 0 0 N N N 32.556 -2.036 19.640 3.240  0.367  8.688  H301 C3D 61 
C3D H302 2H30 H 0 0 N N N 31.224 -2.801 20.521 4.116  1.837  8.194  H302 C3D 62 
# 
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 
C3D C1  C17  SING N N 1  
C3D C1  C10  SING N N 2  
C3D C1  C2   SING N N 3  
C3D C1  H1   SING N N 4  
C3D C2  C3   SING N N 5  
C3D C2  C11  SING N N 6  
C3D C2  H2   SING N N 7  
C3D C3  C4   SING N N 8  
C3D C3  H31  SING N N 9  
C3D C3  H32  SING N N 10 
C3D C4  C5   SING N N 11 
C3D C4  H41  SING N N 12 
C3D C4  H42  SING N N 13 
C3D C5  C6   DOUB Y N 14 
C3D C5  C10  SING Y N 15 
C3D C6  C7   SING Y N 16 
C3D C6  H6   SING N N 17 
C3D C7  O7   SING N N 18 
C3D C7  C8   DOUB Y N 19 
C3D C8  C9   SING Y N 20 
C3D C8  H8   SING N N 21 
C3D C9  C10  DOUB Y N 22 
C3D C9  H9   SING N N 23 
C3D C11 C16  SING Y N 24 
C3D C11 C12  DOUB Y N 25 
C3D C12 C13  SING Y N 26 
C3D C12 H12  SING N N 27 
C3D C13 C14  DOUB Y N 28 
C3D C13 H13  SING N N 29 
C3D C14 C15  SING Y N 30 
C3D C14 H14  SING N N 31 
C3D C15 C16  DOUB Y N 32 
C3D C15 H15  SING N N 33 
C3D C16 H16  SING N N 34 
C3D C17 C18  DOUB Y N 35 
C3D C17 C22  SING Y N 36 
C3D C18 C19  SING Y N 37 
C3D C18 H18  SING N N 38 
C3D C19 C20  DOUB Y N 39 
C3D C19 H19  SING N N 40 
C3D C20 O23  SING N N 41 
C3D C20 C21  SING Y N 42 
C3D C21 C22  DOUB Y N 43 
C3D C21 H21  SING N N 44 
C3D C22 H22  SING N N 45 
C3D C24 C25  SING N N 46 
C3D C24 O23  SING N N 47 
C3D C24 H241 SING N N 48 
C3D C24 H242 SING N N 49 
C3D C25 N26  SING N N 50 
C3D C25 H251 SING N N 51 
C3D C25 H252 SING N N 52 
C3D C27 C28  SING N N 53 
C3D C27 N26  SING N N 54 
C3D C27 H271 SING N N 55 
C3D C27 H272 SING N N 56 
C3D C28 C29  SING N N 57 
C3D C28 H281 SING N N 58 
C3D C28 H282 SING N N 59 
C3D O7  HO7  SING N N 60 
C3D N26 C30  SING N N 61 
C3D C29 C30  SING N N 62 
C3D C29 H291 SING N N 63 
C3D C29 H292 SING N N 64 
C3D C30 H301 SING N N 65 
C3D C30 H302 SING N N 66 
# 
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 
C3D SMILES           ACDLabs              10.04 O(c1ccc(cc1)C4c2ccc(O)cc2CCC4c3ccccc3)CCN5CCCC5                                                                                                                                       
C3D InChI            InChI                1.02b InChI=1/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1 
C3D InChIKey         InChI                1.02b GXESHMAMLJKROZ-IAPPQJPRBB                                                                                                                                                             
C3D SMILES_CANONICAL CACTVS               3.341 Oc1ccc2[C@H]([C@H](CCc2c1)c3ccccc3)c4ccc(OCCN5CCCC5)cc4                                                                                                                               
C3D SMILES           CACTVS               3.341 Oc1ccc2[CH]([CH](CCc2c1)c3ccccc3)c4ccc(OCCN5CCCC5)cc4                                                                                                                                 
C3D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[C@H]2CCc3cc(ccc3[C@H]2c4ccc(cc4)OCCN5CCCC5)O                                                                                                                               
C3D SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2CCc3cc(ccc3C2c4ccc(cc4)OCCN5CCCC5)O                                                                                                                                       
# 
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 
C3D "SYSTEMATIC NAME" ACDLabs              10.04 (5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol 
C3D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol 
# 
