data_AZJ
# 
_chem_comp.id                                    AZJ 
_chem_comp.name                                  "ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-12-04 
_chem_comp.pdbx_modified_date                    2014-03-21 
_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                        470.541 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AZJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4NTJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
AZJ CAA CAA C 0 1 N N N 15.921 94.175  57.389 10.439  -1.201 -0.249 CAA AZJ 1  
AZJ CAB CAB C 0 1 N N N 13.771 100.339 55.769 5.382   2.823  0.384  CAB AZJ 2  
AZJ NAC NAC N 0 1 N N N 18.732 97.525  52.124 3.085   -3.557 -0.298 NAC AZJ 3  
AZJ OAD OAD O 0 1 N N N 19.314 103.057 48.946 -2.908  -0.748 0.869  OAD AZJ 4  
AZJ OAE OAE O 0 1 N N N 13.955 97.948  57.289 7.667   1.788  0.421  OAE AZJ 5  
AZJ OAF OAF O 0 1 N N N 17.219 106.038 46.455 -4.824  -1.339 -0.935 OAF AZJ 6  
AZJ OAG OAG O 0 1 N N N 19.154 105.981 48.045 -5.380  0.774  -2.096 OAG AZJ 7  
AZJ CAH CAH C 0 1 N N N 17.880 97.980  52.757 3.494   -2.503 -0.184 CAH AZJ 8  
AZJ CAI CAI C 0 1 Y N N 17.564 101.563 43.169 -9.733  -0.266 0.728  CAI AZJ 9  
AZJ CAJ CAJ C 0 1 Y N N 18.081 102.779 42.715 -8.792  -1.127 1.263  CAJ AZJ 10 
AZJ CAK CAK C 0 1 Y N N 17.619 101.249 44.531 -9.330  0.917  0.139  CAK AZJ 11 
AZJ CAL CAL C 0 1 Y N N 18.656 103.676 43.624 -7.450  -0.803 1.210  CAL AZJ 12 
AZJ CAM CAM C 0 1 Y N N 18.188 102.148 45.439 -7.988  1.244  0.091  CAM AZJ 13 
AZJ CAN CAN C 0 1 Y N N 16.367 97.888  54.670 5.386   -0.950 -0.006 CAN AZJ 14 
AZJ CAO CAO C 0 1 N N N 15.031 95.287  56.826 9.582   0.037  0.025  CAO AZJ 15 
AZJ CAP CAP C 0 1 N N N 17.038 102.905 51.108 -0.320  0.053  -1.190 CAP AZJ 16 
AZJ CAQ CAQ C 0 1 N N N 17.577 100.787 49.712 -0.333  -0.259 1.286  CAQ AZJ 17 
AZJ CAR CAR C 0 1 N N N 16.174 102.007 51.996 1.163   0.420  -1.100 CAR AZJ 18 
AZJ CAS CAS C 0 1 N N N 16.673 99.984  50.671 1.151   0.117  1.304  CAS AZJ 19 
AZJ CAT CAT C 0 1 N N N 19.319 104.282 45.881 -5.583  0.734  0.564  CAT AZJ 20 
AZJ NAU NAU N 0 1 Y N N 15.254 100.295 53.982 3.612   1.154  0.201  NAU AZJ 21 
AZJ NAV NAV N 0 1 N N N 17.427 104.047 48.091 -3.272  0.535  -0.903 NAV AZJ 22 
AZJ OAW OAW O 0 1 N N N 15.714 96.552  56.895 8.177   -0.324 -0.037 OAW AZJ 23 
AZJ CAX CAX C 0 1 N N N 18.087 103.156 48.854 -2.467  0.035  0.055  CAX AZJ 24 
AZJ CAY CAY C 0 1 N N N 14.935 97.644  56.605 7.283   0.660  0.184  CAY AZJ 25 
AZJ CAZ CAZ C 0 1 Y N N 14.798 99.668  55.091 4.903   1.403  0.232  CAZ AZJ 26 
AZJ CBA CBA C 0 1 Y N N 18.684 103.383 44.996 -7.047  0.381  0.621  CBA AZJ 27 
AZJ CBB CBB C 0 1 Y N N 16.814 98.566  53.536 4.010   -1.176 -0.040 CBB AZJ 28 
AZJ CBC CBC C 0 1 Y N N 15.350 98.411  55.485 5.838   0.367  0.136  CBC AZJ 29 
AZJ CBD CBD C 0 1 Y N N 16.213 99.786  53.177 3.137   -0.076 0.068  CBD AZJ 30 
AZJ CBE CBE C 0 1 N N N 17.143 102.292 49.698 -1.019  0.448  0.114  CBE AZJ 31 
AZJ NBF NBF N 0 1 N N N 16.703 100.604 52.028 1.774   -0.282 0.036  NBF AZJ 32 
AZJ SBG SBG S 0 1 N N N 18.251 105.128 47.141 -4.863  0.081  -0.968 SBG AZJ 33 
AZJ H1  H1  H 0 1 N N N 15.389 93.214  57.331 10.207  -1.591 -1.240 H1  AZJ 34 
AZJ H2  H2  H 0 1 N N N 16.849 94.116  56.802 11.493  -0.930 -0.202 H2  AZJ 35 
AZJ H3  H3  H 0 1 N N N 16.164 94.396  58.439 10.226  -1.964 0.500  H3  AZJ 36 
AZJ H4  H4  H 0 1 N N N 13.534 101.275 55.243 5.607   3.020  1.433  H4  AZJ 37 
AZJ H5  H5  H 0 1 N N N 12.876 99.701  55.802 6.281   2.970  -0.214 H5  AZJ 38 
AZJ H6  H6  H 0 1 N N N 14.097 100.567 56.794 4.604   3.507  0.046  H6  AZJ 39 
AZJ H7  H7  H 0 1 N N N 17.123 100.867 42.470 -10.781 -0.521 0.766  H7  AZJ 40 
AZJ H8  H8  H 0 1 N N N 18.037 103.027 41.665 -9.107  -2.052 1.724  H8  AZJ 41 
AZJ H9  H9  H 0 1 N N N 17.221 100.309 44.883 -10.064 1.587  -0.284 H9  AZJ 42 
AZJ H10 H10 H 0 1 N N N 19.082 104.602 43.266 -6.715  -1.475 1.628  H10 AZJ 43 
AZJ H11 H11 H 0 1 N N N 18.246 101.890 46.486 -7.673  2.169  -0.369 H11 AZJ 44 
AZJ H12 H12 H 0 1 N N N 16.813 96.939  54.927 6.085   -1.770 -0.082 H12 AZJ 45 
AZJ H13 H13 H 0 1 N N N 14.103 95.342  57.414 9.814   0.426  1.017  H13 AZJ 46 
AZJ H14 H14 H 0 1 N N N 14.788 95.062  55.777 9.795   0.799  -0.724 H14 AZJ 47 
AZJ H15 H15 H 0 1 N N N 18.044 102.993 51.545 -0.777  0.586  -2.024 H15 AZJ 48 
AZJ H16 H16 H 0 1 N N N 16.579 103.903 51.040 -0.421  -1.021 -1.346 H16 AZJ 49 
AZJ H17 H17 H 0 1 N N N 17.489 100.373 48.697 -0.433  -1.338 1.169  H17 AZJ 50 
AZJ H18 H18 H 0 1 N N N 18.622 100.713 50.049 -0.798  0.051  2.221  H18 AZJ 51 
AZJ H19 H19 H 0 1 N N N 16.169 102.412 53.019 1.666   0.126  -2.022 H19 AZJ 52 
AZJ H20 H20 H 0 1 N N N 15.147 101.994 51.602 1.263   1.496  -0.959 H20 AZJ 53 
AZJ H21 H21 H 0 1 N N N 15.641 99.988  50.290 1.251   1.195  1.434  H21 AZJ 54 
AZJ H22 H22 H 0 1 N N N 17.037 98.948  50.734 1.645   -0.396 2.129  H22 AZJ 55 
AZJ H23 H23 H 0 1 N N N 20.092 103.720 46.426 -5.470  1.818  0.585  H23 AZJ 56 
AZJ H24 H24 H 0 1 N N N 19.796 105.064 45.272 -5.070  0.298  1.421  H24 AZJ 57 
AZJ H25 H25 H 0 1 N N N 16.427 104.057 48.097 -2.919  1.161  -1.555 H25 AZJ 58 
AZJ H26 H26 H 0 1 N N N 16.145 102.341 49.239 -0.953  1.528  0.249  H26 AZJ 59 
# 
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 
AZJ CAJ CAI DOUB Y N 1  
AZJ CAJ CAL SING Y N 2  
AZJ CAI CAK SING Y N 3  
AZJ CAL CBA DOUB Y N 4  
AZJ CAK CAM DOUB Y N 5  
AZJ CBA CAM SING Y N 6  
AZJ CBA CAT SING N N 7  
AZJ CAT SBG SING N N 8  
AZJ OAF SBG DOUB N N 9  
AZJ SBG OAG DOUB N N 10 
AZJ SBG NAV SING N N 11 
AZJ NAV CAX SING N N 12 
AZJ CAX OAD DOUB N N 13 
AZJ CAX CBE SING N N 14 
AZJ CBE CAQ SING N N 15 
AZJ CBE CAP SING N N 16 
AZJ CAQ CAS SING N N 17 
AZJ CAS NBF SING N N 18 
AZJ CAP CAR SING N N 19 
AZJ CAR NBF SING N N 20 
AZJ NBF CBD SING N N 21 
AZJ NAC CAH TRIP N N 22 
AZJ CAH CBB SING N N 23 
AZJ CBD CBB DOUB Y N 24 
AZJ CBD NAU SING Y N 25 
AZJ CBB CAN SING Y N 26 
AZJ NAU CAZ DOUB Y N 27 
AZJ CAN CBC DOUB Y N 28 
AZJ CAZ CBC SING Y N 29 
AZJ CAZ CAB SING N N 30 
AZJ CBC CAY SING N N 31 
AZJ CAY OAW SING N N 32 
AZJ CAY OAE DOUB N N 33 
AZJ CAO OAW SING N N 34 
AZJ CAO CAA SING N N 35 
AZJ CAA H1  SING N N 36 
AZJ CAA H2  SING N N 37 
AZJ CAA H3  SING N N 38 
AZJ CAB H4  SING N N 39 
AZJ CAB H5  SING N N 40 
AZJ CAB H6  SING N N 41 
AZJ CAI H7  SING N N 42 
AZJ CAJ H8  SING N N 43 
AZJ CAK H9  SING N N 44 
AZJ CAL H10 SING N N 45 
AZJ CAM H11 SING N N 46 
AZJ CAN H12 SING N N 47 
AZJ CAO H13 SING N N 48 
AZJ CAO H14 SING N N 49 
AZJ CAP H15 SING N N 50 
AZJ CAP H16 SING N N 51 
AZJ CAQ H17 SING N N 52 
AZJ CAQ H18 SING N N 53 
AZJ CAR H19 SING N N 54 
AZJ CAR H20 SING N N 55 
AZJ CAS H21 SING N N 56 
AZJ CAS H22 SING N N 57 
AZJ CAT H23 SING N N 58 
AZJ CAT H24 SING N N 59 
AZJ NAV H25 SING N N 60 
AZJ CBE H26 SING N N 61 
# 
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 
AZJ SMILES           ACDLabs              12.01 "O=S(=O)(NC(=O)C2CCN(c1nc(c(C(=O)OCC)cc1C#N)C)CC2)Cc3ccccc3"                                                                                                       
AZJ InChI            InChI                1.03  "InChI=1S/C23H26N4O5S/c1-3-32-23(29)20-13-19(14-24)21(25-16(20)2)27-11-9-18(10-12-27)22(28)26-33(30,31)15-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,15H2,1-2H3,(H,26,28)" 
AZJ InChIKey         InChI                1.03  NEMHKCNXXRQYRF-UHFFFAOYSA-N                                                                                                                                        
AZJ SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)c1cc(C#N)c(nc1C)N2CCC(CC2)C(=O)N[S](=O)(=O)Cc3ccccc3"                                                                                                     
AZJ SMILES           CACTVS               3.385 "CCOC(=O)c1cc(C#N)c(nc1C)N2CCC(CC2)C(=O)N[S](=O)(=O)Cc3ccccc3"                                                                                                     
AZJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O)(=O)Cc3ccccc3)C#N"                                                                                                       
AZJ SMILES           "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O)(=O)Cc3ccccc3)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 
AZJ "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate"       
AZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl 5-cyano-2-methyl-6-[4-[(phenylmethyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AZJ "Create component" 2013-12-04 PDBJ 
AZJ "Initial release"  2014-03-26 RCSB 
# 
