data_IP7
# 
_chem_comp.id                                    IP7 
_chem_comp.name                                  N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H23 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-12 
_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                        421.494 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IP7 
_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                  EBI 
# 
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 
IP7 N1   N1   N 0 1 N N N 66.036 48.611 5.949  -0.360 -4.712 -4.824 N1   IP7 1  
IP7 C2   C2   C 0 1 Y N N 65.828 48.107 7.225  -0.433 -3.770 -5.881 C2   IP7 2  
IP7 N3   N3   N 0 1 Y N N 65.229 46.925 7.377  -0.770 -4.227 -7.108 N3   IP7 3  
IP7 C4   C4   C 0 1 Y N N 65.012 46.385 8.574  -0.831 -3.307 -8.096 C4   IP7 4  
IP7 C5   C5   C 0 1 Y N N 65.399 47.046 9.730  -0.573 -1.957 -7.916 C5   IP7 5  
IP7 C6   C6   C 0 1 Y N N 66.028 48.285 9.622  -0.230 -1.525 -6.640 C6   IP7 6  
IP7 C7   C7   C 0 1 Y N N 66.247 48.845 8.354  -0.151 -2.436 -5.579 C7   IP7 7  
IP7 N8   N8   N 0 1 N N N 66.901 50.087 8.203  0.194  -2.007 -4.305 N8   IP7 8  
IP7 C9   C9   C 0 1 N N N 67.559 50.732 9.344  0.489  -0.637 -3.973 C9   IP7 9  
IP7 C10  C10  C 0 1 Y N N 68.854 50.056 9.763  0.885  -0.474 -2.543 C10  IP7 10 
IP7 C11  C11  C 0 1 Y N N 69.779 49.724 8.784  -0.099 -0.221 -1.587 C11  IP7 11 
IP7 C12  C12  C 0 1 Y N N 70.990 49.120 9.136  0.254  -0.065 -0.248 C12  IP7 12 
IP7 C13  C13  C 0 1 Y N N 71.279 48.826 10.491 1.590  -0.163 0.138  C13  IP7 13 
IP7 C14  C14  C 0 1 Y N N 70.351 49.147 11.476 2.575  -0.416 -0.817 C14  IP7 14 
IP7 C15  C15  C 0 1 Y N N 69.136 49.763 11.122 2.222  -0.572 -2.158 C15  IP7 15 
IP7 O16  O16  O 0 1 N N N 68.238 50.074 12.109 3.196  -0.818 -3.078 O16  IP7 16 
IP7 C17  C17  C 0 1 N N N 68.589 51.346 12.668 4.346  -1.531 -2.629 C17  IP7 17 
IP7 C18  C18  C 0 1 Y N N 67.732 52.416 12.036 4.926  -2.300 -3.779 C18  IP7 18 
IP7 C19  C19  C 0 1 Y N N 66.380 52.519 12.387 4.489  -3.590 -4.012 C19  IP7 19 
IP7 C20  C20  C 0 1 Y N N 65.584 53.511 11.802 5.047  -4.274 -5.086 C20  IP7 20 
IP7 C21  C21  C 0 1 Y N N 66.209 54.367 10.891 6.007  -3.653 -5.877 C21  IP7 21 
IP7 C22  C22  C 0 1 Y N N 67.555 54.212 10.574 6.372  -2.356 -5.554 C22  IP7 22 
IP7 N23  N23  N 0 1 Y N N 68.268 53.247 11.142 5.853  -1.659 -4.519 N23  IP7 23 
IP7 C24  C24  C 0 1 Y N N 71.947 48.746 8.074  -0.767 0.197  0.745  C24  IP7 24 
IP7 C25  C25  C 0 1 Y N N 73.339 48.844 8.279  -0.449 0.943  1.878  C25  IP7 25 
IP7 C26  C26  C 0 1 Y N N 74.201 48.447 7.289  -1.416 1.213  2.853  C26  IP7 26 
IP7 C27  C27  C 0 1 Y N N 73.690 47.940 6.073  -2.725 0.720  2.678  C27  IP7 27 
IP7 C28  C28  C 0 1 Y N N 74.293 47.445 4.841  -3.924 0.798  3.440  C28  IP7 28 
IP7 C29  C29  C 0 1 Y N N 73.302 47.069 4.012  -4.901 0.113  2.755  C29  IP7 29 
IP7 N30  N30  N 0 1 Y N N 72.092 47.282 4.589  -4.343 -0.379 1.605  N30  IP7 30 
IP7 C31  C31  C 0 1 Y N N 72.285 47.809 5.870  -3.015 -0.024 1.532  C31  IP7 31 
IP7 C32  C32  C 0 1 Y N N 71.423 48.212 6.900  -2.058 -0.301 0.549  C32  IP7 32 
IP7 HN11 1HN1 H 0 0 N N N 66.086 49.609 5.988  0.533  -4.943 -4.447 HN11 IP7 33 
IP7 HN12 2HN1 H 0 0 N N N 66.893 48.249 5.583  -1.190 -5.191 -4.550 HN12 IP7 34 
IP7 H4   H4   H 0 1 N N N 64.529 45.422 8.646  -1.103 -3.695 -9.072 H4   IP7 35 
IP7 H5   H5   H 0 1 N N N 65.216 46.607 10.700 -0.637 -1.260 -8.744 H5   IP7 36 
IP7 H6   H6   H 0 1 N N N 66.345 48.812 10.510 -0.022 -0.472 -6.469 H6   IP7 37 
IP7 HN8  HN8  H 0 1 N N N 67.618 49.937 7.523  0.240  -2.701 -3.566 HN8  IP7 38 
IP7 H91  1H9  H 0 1 N N N 67.791 51.770 9.063  -0.402 -0.039 -4.207 H91  IP7 39 
IP7 H92  2H9  H 0 1 N N N 66.868 50.666 10.197 1.285  -0.299 -4.651 H92  IP7 40 
IP7 H11  H11  H 0 1 N N N 69.563 49.933 7.747  -1.141 -0.145 -1.893 H11  IP7 41 
IP7 H13  H13  H 0 1 N N N 72.214 48.356 10.758 1.882  -0.045 1.179  H13  IP7 42 
IP7 H14  H14  H 0 1 N N N 70.562 48.924 12.511 3.614  -0.492 -0.511 H14  IP7 43 
IP7 H171 1H17 H 0 0 N N N 69.650 51.557 12.468 4.055  -2.203 -1.815 H171 IP7 44 
IP7 H172 2H17 H 0 0 N N N 68.422 51.332 13.755 5.077  -0.819 -2.231 H172 IP7 45 
IP7 H19  H19  H 0 1 N N N 65.953 51.836 13.106 3.740  -4.063 -3.387 H19  IP7 46 
IP7 H20  H20  H 0 1 N N N 64.536 53.610 12.043 4.734  -5.291 -5.306 H20  IP7 47 
IP7 H21  H21  H 0 1 N N N 65.640 55.159 10.427 6.455  -4.167 -6.719 H21  IP7 48 
IP7 H22  H22  H 0 1 N N N 68.021 54.879 9.864  7.116  -1.827 -6.140 H22  IP7 49 
IP7 H25  H25  H 0 1 N N N 73.724 49.230 9.211  0.559  1.329  2.022  H25  IP7 50 
IP7 H26  H26  H 0 1 N N N 75.268 48.522 7.438  -1.155 1.796  3.731  H26  IP7 51 
IP7 H28  H28  H 0 1 N N N 75.351 47.390 4.631  -4.058 1.300  4.388  H28  IP7 52 
IP7 H29  H29  H 0 1 N N N 73.449 46.655 3.025  -5.941 -0.069 2.983  H29  IP7 53 
IP7 HN30 HN30 H 0 0 N N N 71.206 47.093 4.166  -4.834 -0.925 0.911  HN30 IP7 54 
IP7 H32  H32  H 0 1 N N N 70.354 48.108 6.783  -2.318 -0.884 -0.330 H32  IP7 55 
# 
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 
IP7 N1  C2   SING N N 1  
IP7 N1  HN11 SING N N 2  
IP7 N1  HN12 SING N N 3  
IP7 C2  N3   DOUB Y N 4  
IP7 C2  C7   SING Y N 5  
IP7 N3  C4   SING Y N 6  
IP7 C4  C5   DOUB Y N 7  
IP7 C4  H4   SING N N 8  
IP7 C5  C6   SING Y N 9  
IP7 C5  H5   SING N N 10 
IP7 C6  C7   DOUB Y N 11 
IP7 C6  H6   SING N N 12 
IP7 C7  N8   SING N N 13 
IP7 N8  C9   SING N N 14 
IP7 N8  HN8  SING N N 15 
IP7 C9  C10  SING N N 16 
IP7 C9  H91  SING N N 17 
IP7 C9  H92  SING N N 18 
IP7 C10 C11  SING Y N 19 
IP7 C10 C15  DOUB Y N 20 
IP7 C11 C12  DOUB Y N 21 
IP7 C11 H11  SING N N 22 
IP7 C12 C24  SING N N 23 
IP7 C12 C13  SING Y N 24 
IP7 C13 C14  DOUB Y N 25 
IP7 C13 H13  SING N N 26 
IP7 C14 C15  SING Y N 27 
IP7 C14 H14  SING N N 28 
IP7 C15 O16  SING N N 29 
IP7 O16 C17  SING N N 30 
IP7 C17 C18  SING N N 31 
IP7 C17 H171 SING N N 32 
IP7 C17 H172 SING N N 33 
IP7 C18 N23  DOUB Y N 34 
IP7 C18 C19  SING Y N 35 
IP7 C19 C20  DOUB Y N 36 
IP7 C19 H19  SING N N 37 
IP7 C20 C21  SING Y N 38 
IP7 C20 H20  SING N N 39 
IP7 C21 C22  DOUB Y N 40 
IP7 C21 H21  SING N N 41 
IP7 C22 N23  SING Y N 42 
IP7 C22 H22  SING N N 43 
IP7 C24 C32  DOUB Y N 44 
IP7 C24 C25  SING Y N 45 
IP7 C25 C26  DOUB Y N 46 
IP7 C25 H25  SING N N 47 
IP7 C26 C27  SING Y N 48 
IP7 C26 H26  SING N N 49 
IP7 C27 C28  SING Y N 50 
IP7 C27 C31  DOUB Y N 51 
IP7 C28 C29  DOUB Y N 52 
IP7 C28 H28  SING N N 53 
IP7 C29 N30  SING Y N 54 
IP7 C29 H29  SING N N 55 
IP7 N30 C31  SING Y N 56 
IP7 N30 HN30 SING N N 57 
IP7 C31 C32  SING Y N 58 
IP7 C32 H32  SING N N 59 
# 
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 
IP7 SMILES           ACDLabs              10.04 n1ccccc1COc4ccc(c2ccc3c(c2)ncc3)cc4CNc5cccnc5N                                                                                                                   
IP7 InChI            InChI                1.02b InChI=1/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)/f/h27H2 
IP7 InChIKey         InChI                1.02b KMBPJSHPAXOXBT-XRJCTRHOCQ                                                                                                                                        
IP7 SMILES_CANONICAL CACTVS               3.341 Nc1ncccc1NCc2cc(ccc2OCc3ccccn3)c4ccc5cc[nH]c5c4                                                                                                                  
IP7 SMILES           CACTVS               3.341 Nc1ncccc1NCc2cc(ccc2OCc3ccccn3)c4ccc5cc[nH]c5c4                                                                                                                  
IP7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccnc(c1)COc2ccc(cc2CNc3cccnc3N)c4ccc5cc[nH]c5c4                                                                                                                
IP7 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccnc(c1)COc2ccc(cc2CNc3cccnc3N)c4ccc5cc[nH]c5c4                                                                                                                
# 
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 
IP7 "SYSTEMATIC NAME" ACDLabs              10.04 N~3~-[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)benzyl]pyridine-2,3-diamine         
IP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl]pyridine-2,3-diamine" 
# 
