data_6IP
# 
_chem_comp.id                                    6IP 
_chem_comp.name                                  6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 N3" 
_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                        237.300 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6IP 
_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                  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 
6IP N1   N1   N 0 1 N N N 65.959 48.624 6.144 -0.682 -4.208 3.251  N1   6IP 1  
6IP C2   C2   C 0 1 Y N N 66.815 48.467 7.126 -0.238 -3.912 1.938  C2   6IP 2  
6IP C3   C3   C 0 1 Y N N 66.782 47.335 7.934 -0.394 -4.899 0.979  C3   6IP 3  
6IP C4   C4   C 0 1 Y N N 67.692 47.195 8.960 0.038  -4.624 -0.314 C4   6IP 4  
6IP C5   C5   C 0 1 Y N N 68.621 48.191 9.196 0.605  -3.388 -0.604 C5   6IP 5  
6IP C6   C6   C 0 1 Y N N 68.636 49.331 8.400 0.710  -2.483 0.430  C6   6IP 6  
6IP C7   C7   C 0 1 N N N 69.643 50.429 8.623 1.320  -1.132 0.152  C7   6IP 7  
6IP C8   C8   C 0 1 N N N 70.436 50.752 7.372 0.285  -0.075 -0.279 C8   6IP 8  
6IP C9   C9   C 0 1 Y N N 71.327 49.625 6.915 -0.767 0.197  0.745  C9   6IP 9  
6IP C10  C10  C 0 1 Y N N 72.388 49.205 7.714 -0.561 1.196  1.695  C10  6IP 10 
6IP C11  C11  C 0 1 Y N N 73.232 48.187 7.306 -1.532 1.472  2.665  C11  6IP 11 
6IP C12  C12  C 0 1 Y N N 73.022 47.588 6.070 -2.727 0.726  2.673  C12  6IP 12 
6IP C13  C13  C 0 1 Y N N 73.672 46.557 5.359 -3.895 0.734  3.486  C13  6IP 13 
6IP C14  C14  C 0 1 Y N N 73.002 46.390 4.145 -4.745 -0.237 3.008  C14  6IP 14 
6IP N15  N15  N 0 1 Y N N 71.985 47.275 4.095 -4.139 -0.836 1.936  N15  6IP 15 
6IP C16  C16  C 0 1 Y N N 71.968 48.013 5.259 -2.906 -0.268 1.709  C16  6IP 16 
6IP C17  C17  C 0 1 Y N N 71.118 49.032 5.673 -1.945 -0.555 0.733  C17  6IP 17 
6IP N18  N18  N 0 1 Y N N 67.726 49.453 7.386 0.308  -2.699 1.695  N18  6IP 18 
6IP HN11 1HN1 H 0 0 N N N 65.031 48.664 6.514 -1.656 -4.151 3.453  HN11 6IP 19 
6IP HN12 2HN1 H 0 0 N N N 66.161 49.475 5.659 -0.004 -4.373 3.962  HN12 6IP 20 
6IP H3   H3   H 0 1 N N N 66.044 46.566 7.758 -0.838 -5.861 1.213  H3   6IP 21 
6IP H4   H4   H 0 1 N N N 67.679 46.309 9.578 -0.067 -5.372 -1.094 H4   6IP 22 
6IP H5   H5   H 0 1 N N N 69.335 48.084 9.999 0.946  -3.161 -1.608 H5   6IP 23 
6IP H71  1H7  H 0 1 N N N 70.344 50.105 9.406 1.834  -0.793 1.061  H71  6IP 24 
6IP H72  2H7  H 0 1 N N N 69.093 51.335 8.915 2.103  -1.227 -0.612 H72  6IP 25 
6IP H81  1H8  H 0 1 N N N 71.070 51.625 7.585 -0.198 -0.422 -1.208 H81  6IP 26 
6IP H82  2H8  H 0 1 N N N 69.711 50.940 6.567 0.803  0.858  -0.562 H82  6IP 27 
6IP H10  H10  H 0 1 N N N 72.555 49.682 8.668 0.361  1.772  1.692  H10  6IP 28 
6IP H11  H11  H 0 1 N N N 74.044 47.862 7.940 -1.358 2.252  3.400  H11  6IP 29 
6IP H13  H13  H 0 1 N N N 74.533 45.997 5.694 -4.094 1.381  4.329  H13  6IP 30 
6IP H14  H14  H 0 1 N N N 73.255 45.674 3.377 -5.725 -0.555 3.335  H14  6IP 31 
6IP HN15 HN15 H 0 0 N N N 71.345 47.379 3.334 -4.539 -1.587 1.391  HN15 6IP 32 
6IP H17  H17  H 0 1 N N N 70.307 49.359 5.040 -2.113 -1.334 -0.005 H17  6IP 33 
# 
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 
6IP N1  C2   SING N N 1  
6IP N1  HN11 SING N N 2  
6IP N1  HN12 SING N N 3  
6IP C2  N18  DOUB Y N 4  
6IP C2  C3   SING Y N 5  
6IP C3  C4   DOUB Y N 6  
6IP C3  H3   SING N N 7  
6IP C4  C5   SING Y N 8  
6IP C4  H4   SING N N 9  
6IP C5  C6   DOUB Y N 10 
6IP C5  H5   SING N N 11 
6IP C6  N18  SING Y N 12 
6IP C6  C7   SING N N 13 
6IP C7  C8   SING N N 14 
6IP C7  H71  SING N N 15 
6IP C7  H72  SING N N 16 
6IP C8  C9   SING N N 17 
6IP C8  H81  SING N N 18 
6IP C8  H82  SING N N 19 
6IP C9  C17  SING Y N 20 
6IP C9  C10  DOUB Y N 21 
6IP C10 C11  SING Y N 22 
6IP C10 H10  SING N N 23 
6IP C11 C12  DOUB Y N 24 
6IP C11 H11  SING N N 25 
6IP C12 C16  SING Y N 26 
6IP C12 C13  SING Y N 27 
6IP C13 C14  DOUB Y N 28 
6IP C13 H13  SING N N 29 
6IP C14 N15  SING Y N 30 
6IP C14 H14  SING N N 31 
6IP N15 C16  SING Y N 32 
6IP N15 HN15 SING N N 33 
6IP C16 C17  DOUB Y N 34 
6IP C17 H17  SING N N 35 
# 
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 
6IP SMILES           ACDLabs              10.04 n1c(N)cccc1CCc2ccc3c(c2)ncc3                                                                                     
6IP InChI            InChI                1.02b InChI=1/C15H15N3/c16-15-3-1-2-13(18-15)7-5-11-4-6-12-8-9-17-14(12)10-11/h1-4,6,8-10,17H,5,7H2,(H2,16,18)/f/h16H2 
6IP InChIKey         InChI                1.02b OSHSZKRWKLQZBV-ZHLVXTBQCT                                                                                        
6IP SMILES_CANONICAL CACTVS               3.341 Nc1cccc(CCc2ccc3cc[nH]c3c2)n1                                                                                    
6IP SMILES           CACTVS               3.341 Nc1cccc(CCc2ccc3cc[nH]c3c2)n1                                                                                    
6IP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(nc(c1)N)CCc2ccc3cc[nH]c3c2                                                                                  
6IP SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(nc(c1)N)CCc2ccc3cc[nH]c3c2                                                                                  
# 
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 
6IP "SYSTEMATIC NAME" ACDLabs              10.04 6-[2-(1H-indol-6-yl)ethyl]pyridin-2-amine 
6IP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-[2-(1H-indol-6-yl)ethyl]pyridin-2-amine 
# 
