data_SS3
# 
_chem_comp.id                                    SS3 
_chem_comp.name                                  (2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 N4 O" 
_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                        358.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SS3 
_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 
SS3 N1   N1   N 0 1 Y N N 16.057 6.617  37.911 -7.885 0.918  -0.068 N1   SS3 1  
SS3 N3   N3   N 0 1 Y N N 22.680 11.803 37.286 -0.983 -2.704 -0.025 N3   SS3 2  
SS3 C4   C4   C 0 1 Y N N 16.843 8.731  37.728 -5.734 1.597  -0.028 C4   SS3 3  
SS3 C5   C5   C 0 1 Y N N 17.097 10.098 37.655 -4.504 2.253  -0.002 C5   SS3 4  
SS3 C6   C6   C 0 1 Y N N 18.425 10.560 37.404 -3.345 1.534  0.004  C6   SS3 5  
SS3 C8   C8   C 0 1 Y N N 17.363 6.437  37.675 -7.186 -0.181 -0.074 C8   SS3 6  
SS3 C13  C13  C 0 1 Y N N 23.298 6.140  36.835 7.068  0.191  1.012  C13  SS3 7  
SS3 C15  C15  C 0 1 Y N N 21.951 4.095  36.842 8.677  1.372  -0.311 C15  SS3 8  
SS3 C9   C9   C 0 1 N N N 18.043 5.091  37.571 -7.737 -1.583 -0.103 C9   SS3 9  
SS3 C17  C17  C 0 1 Y N N 24.112 5.620  35.784 6.394  -0.177 -0.137 C17  SS3 10 
SS3 C20  C20  C 0 1 Y N N 20.922 10.148 36.958 -2.099 -0.629 -0.010 C20  SS3 11 
SS3 C21  C21  C 0 1 Y N N 21.822 9.417  36.139 -0.872 0.038  0.017  C21  SS3 12 
SS3 C22  C22  C 0 1 Y N N 23.160 9.869  35.887 0.290  -0.723 0.022  C22  SS3 13 
SS3 C24  C24  C 0 1 N N N 23.760 8.266  34.106 2.655  -0.971 0.050  C24  SS3 14 
SS3 C1   C1   C 0 1 Y N N 19.514 9.656  37.222 -3.371 0.135  -0.017 C1   SS3 15 
SS3 C2   C2   C 0 1 Y N N 19.228 8.256  37.303 -4.582 -0.540 -0.042 C2   SS3 16 
SS3 C3   C3   C 0 1 Y N N 17.932 7.781  37.548 -5.774 0.189  -0.049 C3   SS3 17 
SS3 N5   N5   N 0 1 Y N N 15.746 7.926  37.944 -7.035 2.028  -0.040 N5   SS3 18 
SS3 C14  C14  C 0 1 Y N N 22.225 5.383  37.359 8.209  0.968  0.925  C14  SS3 19 
SS3 C16  C16  C 0 1 Y N N 23.829 4.324  35.274 6.860  0.230  -1.373 C16  SS3 20 
SS3 C18  C18  C 0 1 Y N N 23.535 11.084 36.497 0.193  -2.107 -0.000 C18  SS3 21 
SS3 C19  C19  C 0 1 Y N N 21.410 11.354 37.515 -2.110 -2.022 -0.031 C19  SS3 22 
SS3 C26  C26  C 0 1 Y N N 22.753 3.566  35.803 8.000  1.007  -1.460 C26  SS3 23 
SS3 O1   O1   O 0 1 N N N 24.141 9.225  35.098 1.508  -0.119 0.047  O1   SS3 24 
SS3 C23  C23  C 0 1 N N S 24.913 7.237  33.929 3.924  -0.118 0.079  C23  SS3 25 
SS3 C25  C25  C 0 1 N N N 25.262 6.432  35.218 5.151  -1.024 -0.043 C25  SS3 26 
SS3 N4   N4   N 0 1 N N N 26.100 7.956  33.473 3.987  0.623  1.346  N4   SS3 27 
SS3 H2   H2   H 0 1 N N N 20.032 7.547  37.172 -4.603 -1.620 -0.058 H2   SS3 28 
SS3 H5   H5   H 0 1 N N N 16.293 10.806 37.788 -4.469 3.332  0.014  H5   SS3 29 
SS3 HA   HA   H 0 1 N N N 14.823 8.275  38.107 -7.320 2.955  -0.032 HA   SS3 30 
SS3 H9C1 1H9C H 0 0 N N N 18.208 4.844  36.512 -7.855 -1.906 -1.137 H9C1 SS3 31 
SS3 H9C2 2H9C H 0 0 N N N 19.010 5.128  38.094 -7.049 -2.254 0.411  H9C2 SS3 32 
SS3 H9C3 3H9C H 0 0 N N N 17.406 4.322  38.032 -8.705 -1.604 0.397  H9C3 SS3 33 
SS3 H6   H6   H 0 1 N N N 18.610 11.623 37.350 -2.397 2.051  0.024  H6   SS3 34 
SS3 H21  H21  H 0 1 N N N 21.489 8.492  35.692 -0.828 1.117  0.033  H21  SS3 35 
SS3 H19  H19  H 0 1 N N N 20.756 11.940 38.143 -3.052 -2.548 -0.052 H19  SS3 36 
SS3 H18  H18  H 0 1 N N N 24.534 11.461 36.335 1.093  -2.704 0.004  H18  SS3 37 
SS3 H241 1H24 H 0 0 N N N 22.846 7.745  34.427 2.628  -1.613 0.931  H241 SS3 38 
SS3 H242 2H24 H 0 0 N N N 23.567 8.776  33.151 2.652  -1.588 -0.849 H242 SS3 39 
SS3 H23  H23  H 0 1 N N N 24.568 6.493  33.196 3.908  0.586  -0.753 H23  SS3 40 
SS3 H251 1H25 H 0 0 N N N 25.578 7.151  35.989 5.061  -1.639 -0.939 H251 SS3 41 
SS3 H252 2H25 H 0 0 N N N 26.048 5.714  34.939 5.216  -1.668 0.834  H252 SS3 42 
SS3 H4N1 1H4N H 0 0 N N N 26.033 8.120  32.489 3.222  1.276  1.422  H4N1 SS3 43 
SS3 H4N2 2H4N H 0 0 N N N 26.165 8.831  33.953 4.003  -0.008 2.134  H4N2 SS3 44 
SS3 H13  H13  H 0 1 N N N 23.504 7.122  37.234 6.702  -0.125 1.977  H13  SS3 45 
SS3 H16  H16  H 0 1 N N N 24.436 3.914  34.480 6.334  -0.058 -2.271 H16  SS3 46 
SS3 H14  H14  H 0 1 N N N 21.615 5.788  38.153 8.733  1.259  1.823  H14  SS3 47 
SS3 H26  H26  H 0 1 N N N 22.545 2.581  35.411 8.365  1.325  -2.425 H26  SS3 48 
SS3 H15  H15  H 0 1 N N N 21.131 3.516  37.240 9.568  1.979  -0.379 H15  SS3 49 
# 
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 
SS3 C8  N1   DOUB Y N 1  
SS3 N5  N1   SING Y N 2  
SS3 C19 N3   SING Y N 3  
SS3 C3  C4   SING Y N 4  
SS3 C4  C5   DOUB N N 5  
SS3 C5  C6   SING N N 6  
SS3 C1  C6   DOUB Y N 7  
SS3 C3  C8   SING N N 8  
SS3 C17 C13  SING Y N 9  
SS3 C14 C15  SING N N 10 
SS3 C26 C15  DOUB N N 11 
SS3 C8  C9   SING N N 12 
SS3 C25 C17  SING N N 13 
SS3 C1  C20  SING N N 14 
SS3 C20 C21  SING Y N 15 
SS3 C21 C22  DOUB Y N 16 
SS3 O1  C24  SING Y N 17 
SS3 C2  C1   SING Y N 18 
SS3 C3  C2   DOUB Y N 19 
SS3 C4  N5   SING N N 20 
SS3 C13 C14  DOUB Y N 21 
SS3 C17 C16  DOUB N N 22 
SS3 C22 C18  SING N N 23 
SS3 N3  C18  DOUB N N 24 
SS3 C20 C19  DOUB N N 25 
SS3 C16 C26  SING Y N 26 
SS3 C22 O1   SING N N 27 
SS3 C24 C23  SING Y N 28 
SS3 C23 C25  SING N N 29 
SS3 C23 N4   SING Y N 30 
SS3 C2  H2   SING Y N 31 
SS3 C5  H5   SING Y N 32 
SS3 N5  HA   SING Y N 33 
SS3 C9  H9C1 SING N N 34 
SS3 C9  H9C2 SING Y N 35 
SS3 C9  H9C3 SING N N 36 
SS3 C6  H6   SING Y N 37 
SS3 C21 H21  SING N N 38 
SS3 C19 H19  SING N N 39 
SS3 C18 H18  SING Y N 40 
SS3 C24 H241 SING N N 41 
SS3 C24 H242 SING Y N 42 
SS3 C23 H23  SING N N 43 
SS3 C25 H251 SING N N 44 
SS3 C25 H252 SING N N 45 
SS3 N4  H4N1 SING N N 46 
SS3 N4  H4N2 SING N N 47 
SS3 C13 H13  SING N N 48 
SS3 C16 H16  SING N N 49 
SS3 C14 H14  SING N N 50 
SS3 C26 H26  SING N N 51 
SS3 C15 H15  SING N N 52 
# 
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 
SS3 SMILES           ACDLabs              10.04 n2c(c1cc(ccc1n2)c4cc(OCC(N)Cc3ccccc3)cnc4)C                                                                                                                     
SS3 InChI            InChI                1.02b InChI=1/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1/f/h26H 
SS3 InChIKey         InChI                1.02b BPNUQXPIQBZCMR-MYIVHCKPDD                                                                                                                                       
SS3 SMILES_CANONICAL CACTVS               3.341 Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4ccccc4)c3                                                                                                               
SS3 SMILES           CACTVS               3.341 Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4ccccc4)c3                                                                                                                 
SS3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccccc4)N                                                                                                                
SS3 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4ccccc4)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 
SS3 "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-1-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}-3-phenylpropan-2-amine 
SS3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy-3-phenyl-propan-2-amine  
# 
