data_SS5
# 
_chem_comp.id                                    SS5 
_chem_comp.name                                  (2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H34 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-01 
_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                        470.606 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SS5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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 
SS5 C1   C1   C 0 1 Y N N 15.839 7.821  2.662  3.467   -2.137 0.120  C1   SS5 1  
SS5 C2   C2   C 0 1 Y N N 16.099 6.557  3.256  3.906   -2.981 1.123  C2   SS5 2  
SS5 C3   C3   C 0 1 Y N N 17.164 6.412  4.171  5.121   -2.752 1.740  C3   SS5 3  
SS5 C4   C4   C 0 1 Y N N 17.986 7.536  4.502  5.900   -1.677 1.356  C4   SS5 4  
SS5 C5   C5   C 0 1 Y N N 17.732 8.824  3.905  5.463   -0.829 0.350  C5   SS5 5  
SS5 C6   C6   C 0 1 Y N N 16.661 8.928  3.000  4.242   -1.061 -0.268 C6   SS5 6  
SS5 C7   C7   C 0 1 N N N 14.730 8.047  1.670  2.144   -2.393 -0.555 C7   SS5 7  
SS5 O8   O8   O 0 1 N N N 18.453 10.033 4.122  6.227   0.229  -0.029 O8   SS5 8  
SS5 C9   C9   C 0 1 N N S 13.367 8.361  2.277  1.035   -1.657 0.200  C9   SS5 9  
SS5 C10  C10  C 0 1 N N N 12.382 8.665  1.151  -0.287  -1.814 -0.555 C10  SS5 10 
SS5 O11  O11  O 0 1 N N N 11.113 9.008  1.685  -1.296  -1.031 0.085  O11  SS5 11 
SS5 N12  N12  N 0 1 N N N 12.866 7.207  3.013  0.900   -2.224 1.548  N12  SS5 12 
SS5 C13  C13  C 0 1 Y N N 10.109 9.361  0.767  -2.539  -1.060 -0.463 C13  SS5 13 
SS5 C14  C14  C 0 1 Y N N 10.314 9.683  -0.615 -2.791  -1.824 -1.595 C14  SS5 14 
SS5 N15  N15  N 0 1 Y N N 9.292  10.016 -1.429 -3.993  -1.859 -2.136 N15  SS5 15 
SS5 C16  C16  C 0 1 Y N N 8.017  10.052 -0.943 -5.003  -1.179 -1.634 C16  SS5 16 
SS5 C17  C17  C 0 1 Y N N 7.700  9.755  0.406  -4.834  -0.389 -0.499 C17  SS5 17 
SS5 C18  C18  C 0 1 Y N N 8.786  9.410  1.243  -3.576  -0.330 0.104  C18  SS5 18 
SS5 C19  C19  C 0 1 Y N N 5.179  9.566  0.036  -5.791  1.166  1.204  C19  SS5 19 
SS5 C20  C20  C 0 1 Y N N 3.835  9.569  0.486  -6.828  1.875  1.734  C20  SS5 20 
SS5 C21  C21  C 0 1 Y N N 3.559  9.788  1.827  -8.089  1.820  1.143  C21  SS5 21 
SS5 C22  C22  C 0 1 Y N N 4.640  10.018 2.773  -8.288  1.029  -0.006 C22  SS5 22 
SS5 C23  C23  C 0 1 Y N N 5.964  10.014 2.313  -7.219  0.305  -0.543 C23  SS5 23 
SS5 C24  C24  C 0 1 Y N N 6.275  9.785  0.921  -5.975  0.376  0.063  C24  SS5 24 
SS5 N25  N25  N 0 1 Y N N 2.436  9.855  2.594  -9.295  2.402  1.433  N25  SS5 25 
SS5 N26  N26  N 0 1 Y N N 2.714  10.097 3.883  -10.242 1.990  0.489  N26  SS5 26 
SS5 C27  C27  C 0 1 Y N N 4.027  10.212 4.083  -9.692  1.184  -0.373 C27  SS5 27 
SS5 C28  C28  C 0 1 N N N 4.656  10.484 5.431  -10.382 0.527  -1.541 C28  SS5 28 
SS5 C29  C29  C 0 1 N N N 19.557 10.017 5.016  7.471   0.407  0.651  C29  SS5 29 
SS5 C30  C30  C 0 1 N N N 20.237 11.400 5.182  8.186   1.639  0.093  C30  SS5 30 
SS5 C31  C31  C 0 1 N N N 21.549 11.504 4.363  9.456   1.903  0.904  C31  SS5 31 
SS5 C32  C32  C 0 1 N N N 22.231 12.884 4.541  10.171  3.135  0.345  C32  SS5 32 
SS5 C33  C33  C 0 1 N N N 21.270 14.056 4.216  10.542  2.889  -1.119 C33  SS5 33 
SS5 C34  C34  C 0 1 N N N 19.931 13.955 4.980  9.271   2.625  -1.930 C34  SS5 34 
SS5 C35  C35  C 0 1 N N N 19.274 12.569 4.804  8.557   1.393  -1.371 C35  SS5 35 
SS5 H2   H2   H 0 1 N N N 15.481 5.707  3.007  3.298   -3.822 1.425  H2   SS5 36 
SS5 H6   H6   H 0 1 N N N 16.456 9.886  2.545  3.899   -0.402 -1.051 H6   SS5 37 
SS5 H7C1 1H7C H 0 0 N N N 15.017 8.901  1.039  2.185   -2.033 -1.583 H7C1 SS5 38 
SS5 H7C2 2H7C H 0 0 N N N 14.612 7.102  1.120  1.936   -3.463 -0.552 H7C2 SS5 39 
SS5 H3   H3   H 0 1 N N N 17.359 5.450  4.622  5.462   -3.413 2.524  H3   SS5 40 
SS5 H4   H4   H 0 1 N N N 18.800 7.419  5.202  6.850   -1.498 1.839  H4   SS5 41 
SS5 H9   H9   H 0 1 N N N 13.469 9.220  2.956  1.287   -0.599 0.274  H9   SS5 42 
SS5 H291 1H29 H 0 0 N N N 19.195 9.693  6.003  7.286   0.547  1.717  H291 SS5 43 
SS5 H292 2H29 H 0 0 N N N 20.308 9.333  4.595  8.095   -0.474 0.504  H292 SS5 44 
SS5 H101 1H10 H 0 0 N N N 12.763 9.507  0.555  -0.161  -1.475 -1.583 H101 SS5 45 
SS5 H102 2H10 H 0 0 N N N 12.275 7.771  0.519  -0.584  -2.863 -0.552 H102 SS5 46 
SS5 H121 1H12 H 0 0 N N N 12.751 6.436  2.387  0.219   -1.712 2.089  H121 SS5 47 
SS5 H122 2H12 H 0 0 N N N 13.518 6.960  3.730  0.666   -3.204 1.506  H122 SS5 48 
SS5 H14  H14  H 0 1 N N N 11.317 9.658  -1.016 -1.990  -2.397 -2.039 H14  SS5 49 
SS5 H18  H18  H 0 1 N N N 8.594  9.177  2.280  -3.412  0.270  0.988  H18  SS5 50 
SS5 H16  H16  H 0 1 N N N 7.215  10.318 -1.616 -5.972  -1.235 -2.107 H16  SS5 51 
SS5 H19  H19  H 0 1 N N N 5.379  9.392  -1.011 -4.817  1.219  1.666  H19  SS5 52 
SS5 H20  H20  H 0 1 N N N 3.029  9.401  -0.213 -6.672  2.481  2.615  H20  SS5 53 
SS5 H25  H25  H 0 1 N N N 1.510  9.737  2.237  -9.466  3.004  2.174  H25  SS5 54 
SS5 H23  H23  H 0 1 N N N 6.768  10.186 3.013  -7.362  -0.304 -1.424 H23  SS5 55 
SS5 H281 1H28 H 0 0 N N N 5.748  10.550 5.320  -10.793 -0.433 -1.228 H281 SS5 56 
SS5 H282 2H28 H 0 0 N N N 4.270  11.433 5.831  -11.189 1.170  -1.894 H282 SS5 57 
SS5 H283 3H28 H 0 0 N N N 4.407  9.666  6.123  -9.664  0.370  -2.346 H283 SS5 58 
SS5 H30  H30  H 0 1 N N N 20.491 11.493 6.248  7.525   2.504  0.160  H30  SS5 59 
SS5 H311 1H31 H 0 0 N N N 22.242 10.721 4.706  9.191   2.079  1.946  H311 SS5 60 
SS5 H312 2H31 H 0 0 N N N 21.300 11.379 3.299  10.116  1.039  0.836  H312 SS5 61 
SS5 H351 1H35 H 0 0 N N N 18.982 12.453 3.750  9.217   0.529  -1.438 H351 SS5 62 
SS5 H352 2H35 H 0 0 N N N 18.406 12.520 5.477  7.652   1.205  -1.949 H352 SS5 63 
SS5 H321 1H32 H 0 0 N N N 22.561 12.980 5.586  9.510   4.000  0.412  H321 SS5 64 
SS5 H322 2H32 H 0 0 N N N 23.080 12.936 3.843  11.076  3.323  0.922  H322 SS5 65 
SS5 H331 1H33 H 0 0 N N N 21.762 14.998 4.499  11.051  3.767  -1.517 H331 SS5 66 
SS5 H332 2H33 H 0 0 N N N 21.046 14.017 3.140  11.202  2.025  -1.186 H332 SS5 67 
SS5 H341 1H34 H 0 0 N N N 20.122 14.121 6.050  8.611   3.490  -1.863 H341 SS5 68 
SS5 H342 2H34 H 0 0 N N N 19.246 14.714 4.574  9.536   2.450  -2.973 H342 SS5 69 
# 
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 
SS5 C1  C2   SING Y N 1  
SS5 C2  C3   DOUB Y N 2  
SS5 C3  C4   SING N N 3  
SS5 C4  C5   DOUB Y N 4  
SS5 C1  C6   DOUB N N 5  
SS5 C5  C6   SING Y N 6  
SS5 C1  C7   SING N N 7  
SS5 C5  O8   SING Y N 8  
SS5 C7  C9   SING N N 9  
SS5 C9  C10  SING Y N 10 
SS5 C10 O11  SING N N 11 
SS5 C9  N12  SING N N 12 
SS5 O11 C13  SING N N 13 
SS5 C13 C14  SING N N 14 
SS5 C14 N15  DOUB N N 15 
SS5 N15 C16  SING N N 16 
SS5 C16 C17  DOUB N N 17 
SS5 C13 C18  DOUB N N 18 
SS5 C17 C18  SING N N 19 
SS5 C19 C20  DOUB N N 20 
SS5 C20 C21  SING N N 21 
SS5 C21 C22  DOUB N N 22 
SS5 C22 C23  SING N N 23 
SS5 C17 C24  SING N N 24 
SS5 C19 C24  SING N N 25 
SS5 C23 C24  DOUB Y N 26 
SS5 C21 N25  SING Y N 27 
SS5 N25 N26  SING Y N 28 
SS5 C22 C27  SING N N 29 
SS5 N26 C27  DOUB Y N 30 
SS5 C27 C28  SING Y N 31 
SS5 O8  C29  SING N N 32 
SS5 C29 C30  SING Y N 33 
SS5 C30 C31  SING N N 34 
SS5 C31 C32  SING N N 35 
SS5 C32 C33  SING Y N 36 
SS5 C33 C34  SING Y N 37 
SS5 C30 C35  SING N N 38 
SS5 C34 C35  SING Y N 39 
SS5 C2  H2   SING N N 40 
SS5 C6  H6   SING Y N 41 
SS5 C7  H7C1 SING Y N 42 
SS5 C7  H7C2 SING Y N 43 
SS5 C3  H3   SING Y N 44 
SS5 C4  H4   SING Y N 45 
SS5 C9  H9   SING N N 46 
SS5 C29 H291 SING Y N 47 
SS5 C29 H292 SING N N 48 
SS5 C10 H101 SING Y N 49 
SS5 C10 H102 SING N N 50 
SS5 N12 H121 SING N N 51 
SS5 N12 H122 SING N N 52 
SS5 C14 H14  SING N N 53 
SS5 C18 H18  SING N N 54 
SS5 C16 H16  SING N N 55 
SS5 C19 H19  SING N N 56 
SS5 C20 H20  SING N N 57 
SS5 N25 H25  SING N N 58 
SS5 C23 H23  SING N N 59 
SS5 C28 H281 SING N N 60 
SS5 C28 H282 SING N N 61 
SS5 C28 H283 SING N N 62 
SS5 C30 H30  SING N N 63 
SS5 C31 H311 SING N N 64 
SS5 C31 H312 SING N N 65 
SS5 C35 H351 SING N N 66 
SS5 C35 H352 SING N N 67 
SS5 C32 H321 SING N N 68 
SS5 C32 H322 SING N N 69 
SS5 C33 H331 SING N N 70 
SS5 C33 H332 SING N N 71 
SS5 C34 H341 SING N N 72 
SS5 C34 H342 SING N N 73 
# 
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 
SS5 SMILES           ACDLabs              10.04 O(c1cccc(c1)CC(N)COc4cc(c2cc3c(cc2)nnc3C)cnc4)CC5CCCCC5                                                                                                                                                       
SS5 InChI            InChI                1.02b InChI=1/C29H34N4O2/c1-20-28-15-23(10-11-29(28)33-32-20)24-14-27(17-31-16-24)35-19-25(30)12-22-8-5-9-26(13-22)34-18-21-6-3-2-4-7-21/h5,8-11,13-17,21,25H,2-4,6-7,12,18-19,30H2,1H3,(H,32,33)/t25-/m0/s1/f/h33H 
SS5 InChIKey         InChI                1.02b MFYOLTIJRSXVBH-SGCYVSDIDT                                                                                                                                                                                     
SS5 SMILES_CANONICAL CACTVS               3.341 Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3                                                                                                                                                 
SS5 SMILES           CACTVS               3.341 Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4cccc(OCC5CCCCC5)c4)c3                                                                                                                                                   
SS5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4cccc(c4)OCC5CCCCC5)N                                                                                                                                                  
SS5 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4cccc(c4)OCC5CCCCC5)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 
SS5 "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine 
SS5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy-propan-2-amine  
# 
