data_460
# 
_chem_comp.id                                    460 
_chem_comp.name                                  2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4-YL]-1,5-NAPHTHYRIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "NAPHTHYRIDINE INHIBITOR" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-04-21 
_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                        289.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     460 
_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        1VJY 
_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 
460 C1   C1   C 0 1 N N N 10.435 64.424 4.982 3.057  1.342  0.531  C1   460 1  
460 C2   C2   C 0 1 Y N N 11.883 64.615 4.653 2.546  0.556  -0.647 C2   460 2  
460 C3   C3   C 0 1 Y N N 12.463 63.931 3.564 3.426  -0.218 -1.384 C3   460 3  
460 C4   C4   C 0 1 Y N N 13.840 64.145 3.293 2.952  -0.941 -2.469 C4   460 4  
460 C5   C5   C 0 1 Y N N 14.602 65.026 4.107 1.605  -0.861 -2.779 C5   460 5  
460 C6   C6   C 0 1 Y N N 13.944 65.680 5.186 0.775  -0.060 -1.994 C6   460 6  
460 N7   N7   N 0 1 Y N N 12.602 65.475 5.450 1.269  0.611  -0.960 N7   460 7  
460 C8   C8   C 0 1 N N N 14.639 66.615 6.095 -0.664 0.035  -2.312 C8   460 8  
460 N9   N9   N 0 1 N N N 14.419 66.546 7.436 -1.178 0.112  -3.588 N9   460 9  
460 N10  N10  N 0 1 N N N 15.184 67.517 7.972 -2.540 0.187  -3.573 N10  460 10 
460 C12  C12  C 0 1 N N N 15.896 68.218 7.037 -2.952 0.167  -2.156 C12  460 11 
460 C13  C13  C 0 1 N N N 15.582 67.678 5.796 -1.652 0.065  -1.387 C13  460 12 
460 C14  C14  C 0 1 Y N N 16.165 68.185 4.540 -1.494 0.009  0.070  C14  460 13 
460 C15  C15  C 0 1 Y N N 15.393 68.392 3.368 -2.639 0.051  0.892  C15  460 14 
460 C16  C16  C 0 1 Y N N 16.042 68.887 2.208 -2.505 0.000  2.244  C16  460 15 
460 C17  C17  C 0 1 Y N N 17.417 69.172 2.204 -1.205 -0.095 2.788  C17  460 16 
460 N18  N18  N 0 1 Y N N 18.032 69.655 1.071 -1.015 -0.149 4.108  N18  460 17 
460 C19  C19  C 0 1 Y N N 19.392 69.915 1.136 0.188  -0.237 4.622  C19  460 18 
460 C20  C20  C 0 1 Y N N 20.162 69.710 2.295 1.324  -0.279 3.817  C20  460 19 
460 C21  C21  C 0 1 Y N N 19.498 69.212 3.451 1.200  -0.229 2.458  C21  460 20 
460 C22  C22  C 0 1 Y N N 18.118 68.931 3.444 -0.094 -0.134 1.910  C22  460 21 
460 N23  N23  N 0 1 Y N N 17.511 68.451 4.576 -0.279 -0.086 0.589  N23  460 22 
460 H11  1H1  H 0 1 N N N 10.247 63.333 5.113 3.370  2.333  0.200  H11  460 23 
460 H12  2H1  H 0 1 N N N 9.977  64.965 5.843 2.265  1.441  1.273  H12  460 24 
460 H13  3H1  H 0 1 N N N 9.836  64.648 4.069 3.907  0.822  0.974  H13  460 25 
460 H3   H3   H 0 1 N N N 11.858 63.249 2.943 4.471  -0.259 -1.116 H3   460 26 
460 H4   H4   H 0 1 N N N 14.320 63.625 2.447 3.619  -1.552 -3.059 H4   460 27 
460 H5   H5   H 0 1 N N N 15.673 65.197 3.907 1.203  -1.410 -3.618 H5   460 28 
460 HN9  HN9  H 0 1 N N N 14.589 65.622 7.834 -0.640 0.107  -4.395 HN9  460 29 
460 H10  H10  H 0 1 N N N 15.802 67.138 8.690 -2.886 -0.664 -3.988 H10  460 30 
460 H121 1H12 H 0 0 N N N 16.992 68.234 7.243 -3.582 -0.698 -1.955 H121 460 31 
460 H122 2H12 H 0 0 N N N 15.725 69.318 7.091 -3.475 1.088  -1.899 H122 460 32 
460 H15  H15  H 0 1 N N N 14.312 68.173 3.359 -3.621 0.125  0.448  H15  460 33 
460 H16  H16  H 0 1 N N N 15.462 69.055 1.285 -3.372 0.032  2.887  H16  460 34 
460 H19  H19  H 0 1 N N N 19.882 70.302 0.227 0.300  -0.278 5.695  H19  460 35 
460 H20  H20  H 0 1 N N N 21.243 69.931 2.297 2.302  -0.352 4.268  H20  460 36 
460 H21  H21  H 0 1 N N N 20.069 69.039 4.379 2.071  -0.260 1.820  H21  460 37 
# 
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 
460 C1  C2   SING N N 1  
460 C1  H11  SING N N 2  
460 C1  H12  SING N N 3  
460 C1  H13  SING N N 4  
460 C2  C3   DOUB Y N 5  
460 C2  N7   SING Y N 6  
460 C3  C4   SING Y N 7  
460 C3  H3   SING N N 8  
460 C4  C5   DOUB Y N 9  
460 C4  H4   SING N N 10 
460 C5  C6   SING Y N 11 
460 C5  H5   SING N N 12 
460 C6  N7   DOUB Y N 13 
460 C6  C8   SING N N 14 
460 C8  N9   SING N N 15 
460 C8  C13  DOUB N N 16 
460 N9  N10  SING N N 17 
460 N9  HN9  SING N N 18 
460 N10 C12  SING N N 19 
460 N10 H10  SING N N 20 
460 C12 C13  SING N N 21 
460 C12 H121 SING N N 22 
460 C12 H122 SING N N 23 
460 C13 C14  SING N N 24 
460 C14 C15  DOUB Y N 25 
460 C14 N23  SING Y N 26 
460 C15 C16  SING Y N 27 
460 C15 H15  SING N N 28 
460 C16 C17  DOUB Y N 29 
460 C16 H16  SING N N 30 
460 C17 N18  SING Y N 31 
460 C17 C22  SING Y N 32 
460 N18 C19  DOUB Y N 33 
460 C19 C20  SING Y N 34 
460 C19 H19  SING N N 35 
460 C20 C21  DOUB Y N 36 
460 C20 H20  SING N N 37 
460 C21 C22  SING Y N 38 
460 C21 H21  SING N N 39 
460 C22 N23  DOUB Y N 40 
# 
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 
460 SMILES           ACDLabs              10.04 n1c(cccc1C4=C(c3nc2c(nccc2)cc3)CNN4)C                                                                       
460 InChI            InChI                1.02b InChI=1/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,19,22H,10H2,1H3 
460 InChIKey         InChI                1.02b YRBHUKMLAGQYHS-UHFFFAOYAG                                                                                   
460 SMILES_CANONICAL CACTVS               3.341 Cc1cccc(n1)C2=C(CNN2)c3ccc4ncccc4n3                                                                         
460 SMILES           CACTVS               3.341 Cc1cccc(n1)C2=C(CNN2)c3ccc4ncccc4n3                                                                         
460 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(n1)C2=C(CNN2)c3ccc4c(n3)cccn4                                                                       
460 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc(n1)C2=C(CNN2)c3ccc4c(n3)cccn4                                                                       
# 
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 
460 "SYSTEMATIC NAME" ACDLabs              10.04 2-[5-(6-methylpyridin-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]-1,5-naphthyridine 
460 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[3-(6-methylpyridin-2-yl)-2,5-dihydro-1H-pyrazol-4-yl]-1,5-naphthyridine 
# 
