data_AT6
# 
_chem_comp.id                                    AT6 
_chem_comp.name                                  N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-16 
_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                        280.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AT6 
_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 
AT6 C2   C2   C 0 1 Y N N 126.287 113.422 93.612 5.402  1.117  -0.404 C2   AT6 1  
AT6 C1   C1   C 0 1 Y N N 125.976 114.547 94.433 5.844  -0.139 -0.030 C1   AT6 2  
AT6 C6   C6   C 0 1 Y N N 126.432 115.846 94.064 4.938  -1.039 0.522  C6   AT6 3  
AT6 N5   N5   N 0 1 Y N N 127.163 115.990 92.916 3.668  -0.701 0.687  N5   AT6 4  
AT6 C4   C4   C 0 1 Y N N 127.489 114.922 92.113 3.219  0.490  0.338  C4   AT6 5  
AT6 C3   C3   C 0 1 Y N N 127.052 113.619 92.449 4.064  1.434  -0.210 C3   AT6 6  
AT6 C10  C10  C 0 1 N N N 128.331 115.140 90.862 1.765  0.826  0.547  C10  AT6 7  
AT6 C11  C11  C 0 1 N N N 127.965 114.291 89.606 0.894  -0.224 -0.145 C11  AT6 8  
AT6 N12  N12  N 0 1 N N N 128.805 114.762 88.501 -0.520 0.103  0.058  N12  AT6 9  
AT6 C24  C24  C 0 1 N N N 128.501 115.907 87.830 -1.477 -0.688 -0.466 C24  AT6 10 
AT6 O25  O25  O 0 1 N N N 127.516 116.579 88.112 -1.167 -1.673 -1.107 O25  AT6 11 
AT6 C26  C26  C 0 1 Y N N 129.369 116.433 86.720 -2.904 -0.358 -0.260 C26  AT6 12 
AT6 C27  C27  C 0 1 Y N N 128.821 117.344 85.772 -3.260 0.770  0.481  C27  AT6 13 
AT6 C28  C28  C 0 1 Y N N 129.634 117.855 84.743 -4.588 1.081  0.668  C28  AT6 14 
AT6 C29  C29  C 0 1 Y N N 130.993 117.465 84.655 -5.580 0.261  0.125  C29  AT6 15 
AT6 C30  C30  C 0 1 Y N N 131.557 116.555 85.596 -5.224 -0.871 -0.612 C30  AT6 16 
AT6 C31  C31  C 0 1 Y N N 130.739 116.038 86.632 -3.895 -1.178 -0.803 C31  AT6 17 
AT6 C32  C32  C 0 1 N N N 131.771 118.004 83.608 -6.962 0.581  0.323  C32  AT6 18 
AT6 N33  N33  N 0 1 N N N 132.373 118.461 82.753 -8.058 0.834  0.480  N33  AT6 19 
AT6 N7   N7   N 0 1 N N N 126.145 116.915 94.835 5.369  -2.304 0.903  N7   AT6 20 
AT6 C9   C9   C 0 1 N N N 125.807 112.022 93.969 6.352  2.121  -1.005 C9   AT6 21 
AT6 H1   H1   H 0 1 N N N 125.395 114.414 95.334 6.879  -0.418 -0.163 H1   AT6 22 
AT6 H3   H3   H 0 1 N N N 127.304 112.781 91.816 3.687  2.405  -0.492 H3   AT6 23 
AT6 H101 1H10 H 0 0 N N N 129.348 114.826 91.138 1.544  0.835  1.615  H101 AT6 24 
AT6 H102 2H10 H 0 0 N N N 128.221 116.197 90.580 1.555  1.809  0.125  H102 AT6 25 
AT6 H111 1H11 H 0 0 N N N 126.899 114.403 89.359 1.115  -0.233 -1.212 H111 AT6 26 
AT6 H112 2H11 H 0 0 N N N 128.155 113.225 89.800 1.104  -1.206 0.278  H112 AT6 27 
AT6 HN12 HN12 H 0 0 N N N 129.613 114.235 88.236 -0.767 0.889  0.570  HN12 AT6 28 
AT6 H27  H27  H 0 1 N N N 127.785 117.642 85.843 -2.493 1.404  0.901  H27  AT6 29 
AT6 H28  H28  H 0 1 N N N 129.222 118.544 84.021 -4.863 1.956  1.237  H28  AT6 30 
AT6 H30  H30  H 0 1 N N N 132.594 116.263 85.521 -5.991 -1.505 -1.032 H30  AT6 31 
AT6 H31  H31  H 0 1 N N N 131.151 115.347 87.353 -3.620 -2.053 -1.373 H31  AT6 32 
AT6 HN71 1HN7 H 0 0 N N N 125.618 116.892 95.684 6.298  -2.557 0.784  HN71 AT6 33 
AT6 HN72 2HN7 H 0 0 N N N 126.543 117.734 94.423 4.740  -2.935 1.287  HN72 AT6 34 
AT6 H91  1H9  H 0 1 N N N 124.839 112.088 94.487 6.365  2.006  -2.089 H91  AT6 35 
AT6 H92  2H9  H 0 1 N N N 126.544 111.539 94.627 6.025  3.129  -0.750 H92  AT6 36 
AT6 H93  3H9  H 0 1 N N N 125.691 111.428 93.050 7.354  1.954  -0.610 H93  AT6 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 
AT6 C2  C1   DOUB Y N 1  
AT6 C2  C3   SING Y N 2  
AT6 C2  C9   SING N N 3  
AT6 C1  C6   SING Y N 4  
AT6 C1  H1   SING N N 5  
AT6 C6  N5   DOUB Y N 6  
AT6 C6  N7   SING N N 7  
AT6 N5  C4   SING Y N 8  
AT6 C4  C3   DOUB Y N 9  
AT6 C4  C10  SING N N 10 
AT6 C3  H3   SING N N 11 
AT6 C10 C11  SING N N 12 
AT6 C10 H101 SING N N 13 
AT6 C10 H102 SING N N 14 
AT6 C11 N12  SING N N 15 
AT6 C11 H111 SING N N 16 
AT6 C11 H112 SING N N 17 
AT6 N12 C24  SING N N 18 
AT6 N12 HN12 SING N N 19 
AT6 C24 O25  DOUB N N 20 
AT6 C24 C26  SING N N 21 
AT6 C26 C27  SING Y N 22 
AT6 C26 C31  DOUB Y N 23 
AT6 C27 C28  DOUB Y N 24 
AT6 C27 H27  SING N N 25 
AT6 C28 C29  SING Y N 26 
AT6 C28 H28  SING N N 27 
AT6 C29 C30  DOUB Y N 28 
AT6 C29 C32  SING N N 29 
AT6 C30 C31  SING Y N 30 
AT6 C30 H30  SING N N 31 
AT6 C31 H31  SING N N 32 
AT6 C32 N33  TRIP N N 33 
AT6 N7  HN71 SING N N 34 
AT6 N7  HN72 SING N N 35 
AT6 C9  H91  SING N N 36 
AT6 C9  H92  SING N N 37 
AT6 C9  H93  SING N N 38 
# 
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 
AT6 SMILES           ACDLabs              10.04 N#Cc1ccc(cc1)C(=O)NCCc2nc(N)cc(c2)C                                                                                                
AT6 InChI            InChI                1.02b InChI=1/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)/f/h19H,18H2 
AT6 InChIKey         InChI                1.02b QINCZVSBLITNRD-VNHAUOCNCW                                                                                                          
AT6 SMILES_CANONICAL CACTVS               3.341 Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1                                                                                                
AT6 SMILES           CACTVS               3.341 Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1                                                                                                
AT6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N                                                                                                
AT6 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N                                                                                                
# 
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 
AT6 "SYSTEMATIC NAME" ACDLabs              10.04 N-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide   
AT6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[2-(6-amino-4-methyl-pyridin-2-yl)ethyl]-4-cyano-benzamide 
# 
