data_9IP
# 
_chem_comp.id                                    9IP 
_chem_comp.name                                  N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-12 
_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                        306.362 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9IP 
_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 
9IP C1   C1   C 0 1 N N N 70.369 45.231 1.627  8.627  -3.509 -0.462 C1   9IP 1  
9IP O2   O2   O 0 1 N N N 70.294 46.277 2.612  7.603  -2.895 0.323  O2   9IP 2  
9IP C3   C3   C 0 1 Y N N 71.075 46.153 3.730  6.358  -2.842 -0.212 C3   9IP 3  
9IP C4   C4   C 0 1 Y N N 72.131 45.257 3.851  6.097  -3.367 -1.467 C4   9IP 4  
9IP N5   N5   N 0 1 Y N N 72.877 45.134 4.951  4.880  -3.350 -2.056 N5   9IP 5  
9IP C6   C6   C 0 1 Y N N 72.549 45.904 5.995  3.879  -2.778 -1.350 C6   9IP 6  
9IP C7   C7   C 0 1 Y N N 71.511 46.835 5.988  4.039  -2.226 -0.091 C7   9IP 7  
9IP C8   C8   C 0 1 Y N N 70.753 46.938 4.829  5.304  -2.261 0.483  C8   9IP 8  
9IP C9   C9   C 0 1 Y N N 71.190 47.631 7.207  2.921  -1.631 0.608  C9   9IP 9  
9IP C10  C10  C 0 1 Y N N 72.203 48.001 8.083  1.885  -1.036 -0.112 C10  9IP 10 
9IP C11  C11  C 0 1 Y N N 71.914 48.686 9.241  0.807  -0.463 0.561  C11  9IP 11 
9IP C12  C12  C 0 1 Y N N 70.608 49.000 9.559  0.764  -0.484 1.955  C12  9IP 12 
9IP C13  C13  C 0 1 Y N N 69.567 48.626 8.722  1.800  -1.079 2.676  C13  9IP 13 
9IP C14  C14  C 0 1 N N N 68.147 48.973 9.097  1.753  -1.100 4.166  C14  9IP 14 
9IP N15  N15  N 0 1 N N N 67.125 48.404 8.225  2.380  0.058  4.751  N15  9IP 15 
9IP C16  C16  C 0 1 Y N N 66.697 47.045 8.249  2.515  0.256  6.117  C16  9IP 16 
9IP C17  C17  C 0 1 Y N N 67.271 46.118 9.113  2.032  -0.695 7.025  C17  9IP 17 
9IP C18  C18  C 0 1 Y N N 66.852 44.804 9.095  2.171  -0.497 8.394  C18  9IP 18 
9IP C19  C19  C 0 1 Y N N 65.842 44.418 8.235  2.796  0.664  8.821  C19  9IP 19 
9IP N20  N20  N 0 1 Y N N 65.272 45.296 7.394  3.280  1.613  7.989  N20  9IP 20 
9IP C21  C21  C 0 1 Y N N 65.673 46.604 7.365  3.127  1.385  6.665  C21  9IP 21 
9IP N22  N22  N 0 1 N N N 65.054 47.427 6.513  3.625  2.363  5.767  N22  9IP 22 
9IP C23  C23  C 0 1 Y N N 69.868 47.933 7.547  2.878  -1.652 2.002  C23  9IP 23 
9IP H11A 1H1  H 0 0 N N N 70.388 45.675 0.621  9.051  -4.354 0.087  H11A 9IP 24 
9IP H12A 2H1  H 0 0 N N N 71.285 44.643 1.786  9.407  -2.776 -0.684 H12A 9IP 25 
9IP H13  3H1  H 0 1 N N N 69.491 44.575 1.721  8.191  -3.869 -1.398 H13  9IP 26 
9IP H4   H4   H 0 1 N N N 72.361 44.624 3.007  6.881  -3.834 -2.054 H4   9IP 27 
9IP H6   H6   H 0 1 N N N 73.126 45.797 6.902  2.916  -2.783 -1.852 H6   9IP 28 
9IP H8   H8   H 0 1 N N N 69.920 47.623 4.783  5.477  -1.840 1.471  H8   9IP 29 
9IP H10  H10  H 0 1 N N N 73.228 47.748 7.853  1.904  -1.012 -1.200 H10  9IP 30 
9IP H11  H11  H 0 1 N N N 72.714 48.980 9.905  -0.000 -0.001 -0.000 H11  9IP 31 
9IP H12  H12  H 0 1 N N N 70.395 49.542 10.468 -0.081 -0.036 2.472  H12  9IP 32 
9IP H141 1H14 H 0 0 N N N 68.049 50.068 9.057  0.717  -1.134 4.530  H141 9IP 33 
9IP H142 2H14 H 0 0 N N N 67.976 48.547 10.097 2.260  -1.987 4.572  H142 9IP 34 
9IP HN15 HN15 H 0 0 N N N 67.478 48.541 7.300  2.745  0.772  4.128  HN15 9IP 35 
9IP H17  H17  H 0 1 N N N 68.046 46.428 9.799  1.545  -1.596 6.661  H17  9IP 36 
9IP H18  H18  H 0 1 N N N 67.312 44.080 9.751  1.801  -1.226 9.105  H18  9IP 37 
9IP H19  H19  H 0 1 N N N 65.505 43.392 8.239  2.929  0.866  9.879  H19  9IP 38 
9IP H221 1H22 H 0 0 N N N 64.899 48.311 6.955  4.588  2.613  5.814  H221 9IP 39 
9IP H222 2H22 H 0 0 N N N 65.623 47.556 5.701  2.982  2.844  5.177  H222 9IP 40 
9IP H23  H23  H 0 1 N N N 69.067 47.626 6.891  3.683  -2.114 2.570  H23  9IP 41 
# 
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 
9IP C1  O2   SING N N 1  
9IP C1  H11A SING N N 2  
9IP C1  H12A SING N N 3  
9IP C1  H13  SING N N 4  
9IP O2  C3   SING N N 5  
9IP C3  C4   DOUB Y N 6  
9IP C3  C8   SING Y N 7  
9IP C4  N5   SING Y N 8  
9IP C4  H4   SING N N 9  
9IP N5  C6   DOUB Y N 10 
9IP C6  C7   SING Y N 11 
9IP C6  H6   SING N N 12 
9IP C7  C8   DOUB Y N 13 
9IP C7  C9   SING N N 14 
9IP C8  H8   SING N N 15 
9IP C9  C23  DOUB Y N 16 
9IP C9  C10  SING Y N 17 
9IP C10 C11  DOUB Y N 18 
9IP C10 H10  SING N N 19 
9IP C11 C12  SING Y N 20 
9IP C11 H11  SING N N 21 
9IP C12 C13  DOUB Y N 22 
9IP C12 H12  SING N N 23 
9IP C13 C23  SING Y N 24 
9IP C13 C14  SING N N 25 
9IP C14 N15  SING N N 26 
9IP C14 H141 SING N N 27 
9IP C14 H142 SING N N 28 
9IP N15 C16  SING N N 29 
9IP N15 HN15 SING N N 30 
9IP C16 C21  SING Y N 31 
9IP C16 C17  DOUB Y N 32 
9IP C17 C18  SING Y N 33 
9IP C17 H17  SING N N 34 
9IP C18 C19  DOUB Y N 35 
9IP C18 H18  SING N N 36 
9IP C19 N20  SING Y N 37 
9IP C19 H19  SING N N 38 
9IP N20 C21  DOUB Y N 39 
9IP C21 N22  SING N N 40 
9IP N22 H221 SING N N 41 
9IP N22 H222 SING N N 42 
9IP C23 H23  SING N N 43 
# 
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 
9IP SMILES           ACDLabs              10.04 O(c1cc(cnc1)c2cccc(c2)CNc3cccnc3N)C                                                                                                
9IP InChI            InChI                1.02b InChI=1/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)/f/h19H2 
9IP InChIKey         InChI                1.02b PGAWZMRRCVSRIM-SDRQFZCRCW                                                                                                          
9IP SMILES_CANONICAL CACTVS               3.341 COc1cncc(c1)c2cccc(CNc3cccnc3N)c2                                                                                                  
9IP SMILES           CACTVS               3.341 COc1cncc(c1)c2cccc(CNc3cccnc3N)c2                                                                                                  
9IP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(cnc1)c2cccc(c2)CNc3cccnc3N                                                                                                  
9IP SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(cnc1)c2cccc(c2)CNc3cccnc3N                                                                                                  
# 
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 
9IP "SYSTEMATIC NAME" ACDLabs              10.04 N~3~-[3-(5-methoxypyridin-3-yl)benzyl]pyridine-2,3-diamine         
9IP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[[3-(5-methoxypyridin-3-yl)phenyl]methyl]pyridine-2,3-diamine" 
# 
