data_710
# 
_chem_comp.id                                    710 
_chem_comp.name                                  (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-19 
_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                        427.502 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     710 
_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                  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 
710 C    C    C 0 1 Y N N 14.159 -2.678 11.896 -3.992 0.685  -0.522 C    710 1  
710 C1   C1   C 0 1 Y N N 12.989 -1.878 11.757 -4.903 -0.347 -0.270 C1   710 2  
710 C2   C2   C 0 1 Y N N 13.020 -0.714 10.904 -4.452 -1.607 0.092  C2   710 3  
710 C3   C3   C 0 1 Y N N 15.363 -2.350 11.217 -2.651 0.464  -0.421 C3   710 4  
710 C4   C4   C 0 1 Y N N 15.406 -1.185 10.374 -2.178 -0.802 -0.063 C4   710 5  
710 C5   C5   C 0 1 Y N N 14.237 -0.408 10.240 -3.085 -1.846 0.193  C5   710 6  
710 N    N    N 0 1 Y N N 14.573 0.611  9.393  -2.341 -2.953 0.517  N    710 7  
710 N6   N6   N 0 1 Y N N 15.842 0.577  8.969  -0.982 -2.625 0.470  N6   710 8  
710 C7   C7   C 0 1 Y N N 16.362 -0.508 9.557  -0.836 -1.365 0.132  C7   710 9  
710 C8   C8   C 0 1 Y N N 17.776 -0.861 9.319  0.444  -0.646 -0.024 C8   710 10 
710 N9   N9   N 0 1 Y N N 18.686 -0.087 8.661  0.684  0.646  0.386  N9   710 11 
710 C10  C10  C 0 1 Y N N 18.415 -2.018 9.713  1.566  -1.159 -0.589 C10  710 12 
710 C11  C11  C 0 1 Y N N 19.748 -1.953 9.284  2.585  -0.112 -0.539 C11  710 13 
710 C12  C12  C 0 1 Y N N 19.902 -0.721 8.615  1.982  0.997  0.085  C12  710 14 
710 C13  C13  C 0 1 Y N N 21.136 -0.310 8.040  2.725  2.157  0.277  C13  710 15 
710 C14  C14  C 0 1 Y N N 22.237 -1.202 8.148  4.037  2.208  -0.142 C14  710 16 
710 C15  C15  C 0 1 Y N N 22.115 -2.455 8.812  4.627  1.112  -0.756 C15  710 17 
710 C16  C16  C 0 1 Y N N 20.865 -2.834 9.385  3.918  -0.038 -0.956 C16  710 18 
710 C17  C17  C 0 1 N N N 23.287 -3.399 8.885  6.064  1.192  -1.206 C17  710 19 
710 N18  N18  N 0 1 N N N 23.625 -4.083 7.529  6.943  0.748  -0.117 N18  710 20 
710 C19  C19  C 0 1 N N N 24.691 -5.164 7.726  8.288  0.617  -0.688 C19  710 21 
710 C20  C20  C 0 1 N N N 25.037 -5.846 6.384  9.265  0.148  0.392  C20  710 22 
710 C21  C21  C 0 1 N N N 23.788 -6.416 5.699  8.825  -1.225 0.908  C21  710 23 
710 C22  C22  C 0 1 N N N 22.720 -5.341 5.514  7.376  -1.132 1.396  C22  710 24 
710 C23  C23  C 0 1 N N N 22.362 -4.678 6.849  6.498  -0.596 0.264  C23  710 25 
710 C24  C24  C 0 1 Y N N 11.768 -2.243 12.499 -6.360 -0.089 -0.385 C24  710 26 
710 C25  C25  C 0 1 Y N N 10.695 -1.437 13.031 -7.057 1.060  0.032  C25  710 27 
710 N26  N26  N 0 1 Y N N 9.806  -2.231 13.637 -8.316 0.844  -0.269 N26  710 28 
710 N27  N27  N 0 1 Y N N 10.351 -3.431 13.457 -8.422 -0.316 -0.814 N27  710 29 
710 N28  N28  N 0 1 Y N N 11.506 -3.523 12.797 -7.277 -0.896 -0.893 N28  710 30 
710 C29  C29  C 0 1 N N N 10.463 0.035  13.003 -6.476 2.289  0.683  C29  710 31 
710 O    O    O 0 1 N N N 9.880  0.514  14.208 -6.487 2.125  2.103  O    710 32 
710 H    H    H 0 1 N N N 14.130 -3.552 12.530 -4.354 1.665  -0.799 H    710 33 
710 H2   H2   H 0 1 N N N 12.144 -0.095 10.775 -5.158 -2.401 0.286  H2   710 34 
710 H3   H3   H 0 1 N N N 16.239 -2.970 11.333 -1.954 1.265  -0.617 H3   710 35 
710 HN   HN   H 0 1 N N N 13.926 1.321  9.114  -2.701 -3.825 0.743  HN   710 36 
710 HN9  HN9  H 0 1 N N N 18.495 0.813  8.269  0.037  1.222  0.822  HN9  710 37 
710 H10  H10  H 0 1 N N N 17.965 -2.834 10.259 1.684  -2.151 -0.999 H10  710 38 
710 H13  H13  H 0 1 N N N 21.233 0.643  7.541  2.274  3.015  0.754  H13  710 39 
710 H14  H14  H 0 1 N N N 23.187 -0.923 7.717  4.611  3.110  0.008  H14  710 40 
710 H16  H16  H 0 1 N N N 20.765 -3.782 9.892  4.384  -0.886 -1.434 H16  710 41 
710 H171 1H17 H 0 0 N N N 23.016 -4.197 9.592  6.208  0.550  -2.075 H171 710 42 
710 H172 2H17 H 0 0 N N N 24.168 -2.825 9.207  6.305  2.221  -1.471 H172 710 43 
710 H191 1H19 H 0 0 N N N 24.299 -5.924 8.417  8.268  -0.111 -1.499 H191 710 44 
710 H192 2H19 H 0 0 N N N 25.600 -4.700 8.137  8.613  1.582  -1.076 H192 710 45 
710 H201 1H20 H 0 0 N N N 25.727 -6.678 6.588  10.267 0.075  -0.031 H201 710 46 
710 H202 2H20 H 0 0 N N N 25.497 -5.102 5.717  9.269  0.863  1.215  H202 710 47 
710 H211 1H21 H 0 0 N N N 23.375 -7.213 6.334  8.893  -1.956 0.102  H211 710 48 
710 H212 2H21 H 0 0 N N N 24.072 -6.810 4.712  9.470  -1.529 1.733  H212 710 49 
710 H221 1H22 H 0 0 N N N 21.815 -5.815 5.106  7.027  -2.121 1.691  H221 710 50 
710 H222 2H22 H 0 0 N N N 23.104 -4.573 4.827  7.322  -0.456 2.250  H222 710 51 
710 H231 1H23 H 0 0 N N N 21.649 -3.863 6.657  5.461  -0.553 0.599  H231 710 52 
710 H232 2H23 H 0 0 N N N 21.918 -5.432 7.516  6.572  -1.260 -0.598 H232 710 53 
710 H27  H27  H 0 1 N N N 9.902  -4.251 13.811 -9.255 -0.702 -1.124 H27  710 54 
710 H291 1H29 H 0 0 N N N 9.764  0.251  12.181 -7.073 3.160  0.413  H291 710 55 
710 H292 2H29 H 0 0 N N N 11.430 0.538  12.859 -5.450 2.430  0.342  H292 710 56 
710 HO   HO   H 0 1 N N N 10.556 0.621  14.867 -6.108 2.931  2.480  HO   710 57 
# 
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 
710 C   C1   SING Y N 1  
710 C   C3   DOUB Y N 2  
710 C   H    SING N N 3  
710 C1  C2   DOUB Y N 4  
710 C1  C24  SING N N 5  
710 C2  C5   SING Y N 6  
710 C2  H2   SING N N 7  
710 C3  C4   SING Y N 8  
710 C3  H3   SING N N 9  
710 C4  C5   DOUB Y N 10 
710 C4  C7   SING Y N 11 
710 C5  N    SING Y N 12 
710 N   N6   SING Y N 13 
710 N   HN   SING N N 14 
710 N6  C7   DOUB Y N 15 
710 C7  C8   SING N N 16 
710 C8  N9   SING Y N 17 
710 C8  C10  DOUB Y N 18 
710 N9  C12  SING Y N 19 
710 N9  HN9  SING N N 20 
710 C10 C11  SING Y N 21 
710 C10 H10  SING N N 22 
710 C11 C12  DOUB Y N 23 
710 C11 C16  SING Y N 24 
710 C12 C13  SING Y N 25 
710 C13 C14  DOUB Y N 26 
710 C13 H13  SING N N 27 
710 C14 C15  SING Y N 28 
710 C14 H14  SING N N 29 
710 C15 C16  DOUB Y N 30 
710 C15 C17  SING N N 31 
710 C16 H16  SING N N 32 
710 C17 N18  SING N N 33 
710 C17 H171 SING N N 34 
710 C17 H172 SING N N 35 
710 N18 C19  SING N N 36 
710 N18 C23  SING N N 37 
710 C19 C20  SING N N 38 
710 C19 H191 SING N N 39 
710 C19 H192 SING N N 40 
710 C20 C21  SING N N 41 
710 C20 H201 SING N N 42 
710 C20 H202 SING N N 43 
710 C21 C22  SING N N 44 
710 C21 H211 SING N N 45 
710 C21 H212 SING N N 46 
710 C22 C23  SING N N 47 
710 C22 H221 SING N N 48 
710 C22 H222 SING N N 49 
710 C23 H231 SING N N 50 
710 C23 H232 SING N N 51 
710 C24 C25  SING Y N 52 
710 C24 N28  DOUB Y N 53 
710 C25 N26  DOUB Y N 54 
710 C25 C29  SING N N 55 
710 N26 N27  SING Y N 56 
710 N27 N28  SING Y N 57 
710 N27 H27  SING N N 58 
710 C29 O    SING N N 59 
710 C29 H291 SING N N 60 
710 C29 H292 SING N N 61 
710 O   HO   SING N N 62 
# 
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 
710 SMILES           ACDLabs              10.04 OCc1nnnc1c2cc3c(cc2)c(nn3)c5cc4cc(ccc4n5)CN6CCCCC6                                                                                                                                            
710 InChI            InChI                1.02b InChI=1/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)/f/h26,30H 
710 InChIKey         InChI                1.02b FNWHPLLNMLOZTL-NVVVNYRMCM                                                                                                                                                                     
710 SMILES_CANONICAL CACTVS               3.341 OCc1n[nH]nc1c2ccc3c([nH]nc3c4[nH]c5ccc(CN6CCCCC6)cc5c4)c2                                                                                                                                     
710 SMILES           CACTVS               3.341 OCc1n[nH]nc1c2ccc3c([nH]nc3c4[nH]c5ccc(CN6CCCCC6)cc5c4)c2                                                                                                                                     
710 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1CN3CCCCC3)cc([nH]2)c4c5ccc(cc5[nH]n4)c6c(n[nH]n6)CO                                                                                                                                 
710 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1CN3CCCCC3)cc([nH]2)c4c5ccc(cc5[nH]n4)c6c(n[nH]n6)CO                                                                                                                                 
# 
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 
710 "SYSTEMATIC NAME" ACDLabs              10.04 (5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-2H-1,2,3-triazol-4-yl)methanol 
710 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [5-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-1,2,3-triazol-4-yl]methanol 
# 
