data_SS4
# 
_chem_comp.id                                    SS4 
_chem_comp.name                                  "3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H21 Br N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-02 
_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                        437.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SS4 
_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 
SS4 N1   N1   N  0 1 Y N N 3.564  10.139 4.622  -9.640  1.445  -0.066 N1   SS4 1  
SS4 N3   N3   N  0 1 Y N N 9.554  10.053 -1.137 -3.132  -2.844 -0.167 N3   SS4 2  
SS4 C4   C4   C  0 1 Y N N 4.178  9.935  2.461  -7.433  1.902  0.036  C4   SS4 3  
SS4 C5   C5   C  0 1 Y N N 4.311  9.823  1.109  -6.145  2.429  0.116  C5   SS4 4  
SS4 C6   C6   C  0 1 Y N N 5.587  9.707  0.548  -5.063  1.600  0.090  C6   SS4 5  
SS4 C8   C8   C  0 1 Y N N 4.894  10.069 4.680  -9.053  0.284  -0.131 C8   SS4 6  
SS4 C13  C13  C  0 1 Y N N 13.355 11.361 3.107  5.147   -0.832 1.130  C13  SS4 7  
SS4 C15  C15  C  0 1 Y N N 13.592 12.309 0.913  6.886   0.261  -0.102 C15  SS4 8  
SS4 C9   C9   C  0 1 N N N 5.699  10.128 5.957  -9.739  -1.053 -0.250 C9   SS4 9  
SS4 C17  C17  C  0 1 Y N N 13.808 10.129 2.639  4.459   -1.064 -0.047 C17  SS4 10 
SS4 C20  C20  C  0 1 Y N N 8.099  9.591  0.713  -4.037  -0.672 -0.040 C20  SS4 11 
SS4 C21  C21  C  0 1 Y N N 9.151  8.954  1.356  -2.751  -0.134 0.040  C21  SS4 12 
SS4 C22  C22  C  0 1 Y N N 10.405 8.871  0.747  -1.670  -1.006 0.012  C22  SS4 13 
SS4 C24  C24  C  0 1 N N N 11.564 8.164  2.713  0.658   -1.490 0.052  C24  SS4 14 
SS4 C1   C1   C  0 1 Y N N 6.739  9.703  1.336  -5.227  0.214  -0.015 C1   SS4 15 
SS4 C2   C2   C  0 1 Y N N 6.582  9.818  2.717  -6.498  -0.334 -0.095 C2   SS4 16 
SS4 C3   C3   C  0 1 Y N N 5.342  9.934  3.295  -7.612  0.509  -0.070 C3   SS4 17 
SS4 N5   N5   N  0 1 Y N N 3.135  10.064 3.351  -8.685  2.461  0.037  N5   SS4 18 
SS4 C14  C14  C  0 1 Y N N 13.245 12.449 2.251  6.360   -0.169 1.102  C14  SS4 19 
SS4 C16  C16  C  0 1 Y N N 14.176 10.012 1.302  4.984   -0.633 -1.251 C16  SS4 20 
SS4 C18  C18  C  0 1 Y N N 10.556 9.438  -0.508 -1.903  -2.370 -0.093 C18  SS4 21 
SS4 C19  C19  C  0 1 Y N N 8.356  10.130 -0.540 -4.185  -2.054 -0.144 C19  SS4 22 
SS4 C26  C26  C  0 1 Y N N 14.064 11.093 0.439  6.197   0.029  -1.279 C26  SS4 23 
SS4 O1   O1   O  0 1 N N N 11.536 8.270  1.302  -0.399  -0.529 0.086  O1   SS4 24 
SS4 C10  C10  C  0 1 N N S 12.986 7.756  3.153  2.005   -0.771 0.146  C10  SS4 25 
SS4 C25  C25  C  0 1 N N N 13.880 8.945  3.574  3.137   -1.786 -0.017 C25  SS4 26 
SS4 N4   N4   N  0 1 N N N 13.630 6.916  2.145  2.119   -0.115 1.455  N4   SS4 27 
SS4 BR1  BR1  BR 0 0 N N N 13.421 13.766 -0.258 8.545   1.168  -0.140 BR1  SS4 28 
SS4 H5   H5   H  0 1 N N N 2.172  10.098 3.083  -8.877  3.410  0.099  H5   SS4 29 
SS4 H18  H18  H  0 1 N N N 11.519 9.380  -0.994 -1.067  -3.053 -0.115 H18  SS4 30 
SS4 H19  H19  H  0 1 N N N 7.554  10.635 -1.058 -5.175  -2.482 -0.207 H19  SS4 31 
SS4 HA   HA   H  0 1 N N N 3.437  9.824  0.475  -6.004  3.497  0.197  HA   SS4 32 
SS4 H6   H6   H  0 1 N N N 5.683  9.618  -0.524 -4.069  2.018  0.152  H6   SS4 33 
SS4 H9C1 1H9C H  0 0 N N N 6.772  10.142 5.714  -9.872  -1.301 -1.303 H9C1 SS4 34 
SS4 H9C2 2H9C H  0 0 N N N 5.437  11.040 6.514  -9.129  -1.818 0.230  H9C2 SS4 35 
SS4 H9C3 3H9C H  0 0 N N N 5.474  9.245  6.573  -10.713 -1.006 0.238  H9C3 SS4 36 
SS4 H13  H13  H  0 1 N N N 13.086 11.471 4.147  4.735   -1.164 2.071  H13  SS4 37 
SS4 H14  H14  H  0 1 N N N 12.892 13.399 2.623  6.897   0.012  2.022  H14  SS4 38 
SS4 H26  H26  H  0 1 N N N 14.343 10.988 -0.599 6.607   0.365  -2.220 H26  SS4 39 
SS4 H16  H16  H  0 1 N N N 14.553 9.070  0.932  4.447   -0.815 -2.170 H16  SS4 40 
SS4 H251 1H25 H  0 0 N N N 14.922 8.594  3.598  3.002   -2.336 -0.948 H251 SS4 41 
SS4 H252 2H25 H  0 0 N N N 13.517 9.288  4.554  3.123   -2.484 0.821  H252 SS4 42 
SS4 H21  H21  H  0 1 N N N 8.999  8.520  2.333  -2.601  0.933  0.120  H21  SS4 43 
SS4 H241 1H24 H  0 0 N N N 11.300 9.133  3.163  0.552   -2.176 0.892  H241 SS4 44 
SS4 H242 2H24 H  0 0 N N N 10.839 7.407  3.045  0.609   -2.050 -0.882 H242 SS4 45 
SS4 H10  H10  H  0 1 N N N 12.859 7.159  4.068  2.072   -0.022 -0.643 H10  SS4 46 
SS4 H2   H2   H  0 1 N N N 7.458  9.816  3.348  -6.626  -1.403 -0.176 H2   SS4 47 
SS4 H4N1 1H4N H  0 0 N N N 13.777 7.448  1.311  2.059   -0.789 2.204  H4N1 SS4 48 
SS4 H4N2 2H4N H  0 0 N N N 14.510 6.593  2.493  2.972   0.420  1.518  H4N2 SS4 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 
SS4 N1  C8   DOUB Y N 1  
SS4 N1  N5   SING Y N 2  
SS4 N3  C18  SING Y N 3  
SS4 N3  C19  DOUB Y N 4  
SS4 C4  C5   SING Y N 5  
SS4 C4  C3   DOUB Y N 6  
SS4 C4  N5   SING Y N 7  
SS4 C5  C6   DOUB Y N 8  
SS4 C5  HA   SING N N 9  
SS4 C6  C1   SING Y N 10 
SS4 C6  H6   SING N N 11 
SS4 C8  C9   SING N N 12 
SS4 C8  C3   SING Y N 13 
SS4 C13 C17  SING Y N 14 
SS4 C13 C14  DOUB Y N 15 
SS4 C13 H13  SING N N 16 
SS4 C15 C14  SING Y N 17 
SS4 C15 C26  DOUB Y N 18 
SS4 C15 BR1  SING N N 19 
SS4 C9  H9C1 SING N N 20 
SS4 C9  H9C2 SING N N 21 
SS4 C9  H9C3 SING N N 22 
SS4 C17 C16  DOUB Y N 23 
SS4 C17 C25  SING N N 24 
SS4 C20 C21  DOUB Y N 25 
SS4 C20 C1   SING N N 26 
SS4 C20 C19  SING Y N 27 
SS4 C21 C22  SING Y N 28 
SS4 C21 H21  SING N N 29 
SS4 C22 C18  DOUB Y N 30 
SS4 C22 O1   SING N N 31 
SS4 C24 O1   SING N N 32 
SS4 C24 C10  SING N N 33 
SS4 C24 H241 SING N N 34 
SS4 C24 H242 SING N N 35 
SS4 C1  C2   DOUB Y N 36 
SS4 C2  C3   SING Y N 37 
SS4 C2  H2   SING N N 38 
SS4 N5  H5   SING N N 39 
SS4 C14 H14  SING N N 40 
SS4 C16 C26  SING Y N 41 
SS4 C16 H16  SING N N 42 
SS4 C18 H18  SING N N 43 
SS4 C19 H19  SING N N 44 
SS4 C26 H26  SING N N 45 
SS4 C10 C25  SING N N 46 
SS4 C10 N4   SING N N 47 
SS4 C10 H10  SING N N 48 
SS4 C25 H251 SING N N 49 
SS4 C25 H252 SING N N 50 
SS4 N4  H4N1 SING N N 51 
SS4 N4  H4N2 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 
SS4 SMILES           ACDLabs              10.04 Brc1ccc(cc1)CC(N)COc4cc(c2cc3c(cc2)nnc3C)cnc4                                                                                                                       
SS4 InChI            InChI                1.02b InChI=1/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1/f/h27H 
SS4 InChIKey         InChI                1.02b VLPMRZSKJUTRBQ-SECOMMCFDY                                                                                                                                           
SS4 SMILES_CANONICAL CACTVS               3.341 Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3                                                                                                               
SS4 SMILES           CACTVS               3.341 Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4ccc(Br)cc4)c3                                                                                                                 
SS4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccc(cc4)Br)N                                                                                                                
SS4 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4ccc(cc4)Br)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 
SS4 "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-1-(4-bromophenyl)-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine 
SS4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-(4-bromophenyl)-3-[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy-propan-2-amine  
# 
