data_640
# 
_chem_comp.id                                    640 
_chem_comp.name                                  
;(2E)-4-{N'-[4-(4-tert-Butyl-benzyl)-pyridine-3-carbonyl]-hydrazino}-4-oxo-but-2-enoic acid
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-04-09 
_chem_comp.pdbx_modified_date                    2014-10-03 
_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                        381.425 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     640 
_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        4CXX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
640 OAD  OAD  O 0 1 N N N 33.956 -7.164 725.823 -9.672  0.984  -0.204 OAD  640 1  
640 CAU  CAU  C 0 1 N N N 33.866 -7.521 724.636 -8.390  1.369  -0.049 CAU  640 2  
640 OAG  OAG  O 0 1 N N N 34.374 -8.582 724.255 -8.128  2.537  0.160  OAG  640 3  
640 CAH  CAH  C 0 1 N N N 33.104 -6.666 723.668 -7.305  0.373  -0.133 CAH  640 4  
640 CAI  CAI  C 0 1 N N N 32.001 -7.587 723.118 -6.028  0.758  0.021  CAI  640 5  
640 CAV  CAV  C 0 1 N N N 31.178 -6.908 722.075 -4.942  -0.239 -0.063 CAV  640 6  
640 OAE  OAE  O 0 1 N N N 31.494 -5.798 721.639 -5.204  -1.407 -0.272 OAE  640 7  
640 NAS  NAS  N 0 1 N N N 30.015 -7.602 721.653 -3.659  0.147  0.092  NAS  640 8  
640 NAT  NAT  N 0 1 N N N 29.210 -6.974 720.723 -2.629  -0.799 0.012  NAT  640 9  
640 CAW  CAW  C 0 1 N N N 28.833 -7.649 719.483 -1.347  -0.413 0.167  CAW  640 10 
640 OAF  OAF  O 0 1 N N N 29.176 -8.769 719.246 -1.085  0.755  0.376  OAF  640 11 
640 CBA  CBA  C 0 1 Y N N 27.936 -6.959 718.509 -0.259  -1.411 0.082  CBA  640 12 
640 CAP  CAP  C 0 1 Y N N 26.598 -6.854 718.820 -0.551  -2.770 -0.040 CAP  640 13 
640 NAR  NAR  N 0 1 Y N N 25.749 -6.269 717.986 0.417   -3.659 -0.115 NAR  640 14 
640 CAJ  CAJ  C 0 1 Y N N 26.188 -5.782 716.809 1.689   -3.309 -0.079 CAJ  640 15 
640 CAM  CAM  C 0 1 Y N N 27.527 -5.856 716.403 2.061   -1.982 0.041  CAM  640 16 
640 CAZ  CAZ  C 0 1 Y N N 28.440 -6.505 717.273 1.081   -1.008 0.117  CAZ  640 17 
640 CAQ  CAQ  C 0 1 N N N 29.967 -6.644 716.996 1.447   0.448  0.242  CAQ  640 18 
640 CAX  CAX  C 0 1 Y N N 30.388 -6.986 715.542 2.943   0.600  0.145  CAX  640 19 
640 CAK  CAK  C 0 1 Y N N 30.345 -8.278 715.062 3.531   0.887  -1.074 CAK  640 20 
640 CAN  CAN  C 0 1 Y N N 30.799 -8.500 713.768 4.903   1.026  -1.163 CAN  640 21 
640 CAY  CAY  C 0 1 Y N N 31.284 -7.449 713.004 5.688   0.880  -0.034 CAY  640 22 
640 CBB  CBB  C 0 1 N N N 31.781 -7.590 711.537 7.184   1.031  -0.131 CBB  640 23 
640 CAB  CAB  C 0 1 N N N 32.049 -9.051 711.300 7.522   2.435  -0.637 CAB  640 24 
640 CAC  CAC  C 0 1 N N N 30.786 -7.028 710.552 7.808   0.823  1.250  CAC  640 25 
640 CAA  CAA  C 0 1 N N N 33.148 -6.863 711.361 7.740   -0.010 -1.105 CAA  640 26 
640 CAO  CAO  C 0 1 Y N N 31.323 -6.177 713.527 5.100   0.595  1.184  CAO  640 27 
640 CAL  CAL  C 0 1 Y N N 30.886 -5.939 714.803 3.727   0.460  1.274  CAL  640 28 
640 HAD  HAD  H 0 1 N N N 34.446 -7.814 726.313 -10.349 1.672  -0.140 HAD  640 29 
640 HAH  HAH  H 0 1 N N N 33.289 -5.633 723.413 -7.538  -0.665 -0.319 HAH  640 30 
640 HAI  HAI  H 0 1 N N N 31.842 -8.603 723.447 -5.795  1.796  0.207  HAI  640 31 
640 HAS  HAS  H 0 1 N N N 29.788 -8.507 722.013 -3.450  1.079  0.259  HAS  640 32 
640 HAT  HAT  H 0 1 N N N 28.881 -6.046 720.900 -2.838  -1.731 -0.155 HAT  640 33 
640 HAP  HAP  H 0 1 N N N 26.236 -7.254 719.756 -1.581  -3.096 -0.072 HAP  640 34 
640 HAJ  HAJ  H 0 1 N N N 25.475 -5.313 716.148 2.452   -4.071 -0.144 HAJ  640 35 
640 HAM  HAM  H 0 1 N N N 27.852 -5.435 715.463 3.105   -1.709 0.070  HAM  640 36 
640 HAQ1 HAQ1 H 0 0 N N N 30.442 -5.688 717.263 0.971   1.012  -0.561 HAQ1 640 37 
640 HAQ2 HAQ2 H 0 0 N N N 30.352 -7.440 717.650 1.105   0.828  1.205  HAQ2 640 38 
640 HAK  HAK  H 0 1 N N N 29.972 -9.088 715.670 2.918   1.001  -1.955 HAK  640 39 
640 HAL  HAL  H 0 1 N N N 30.932 -4.945 715.222 3.267   0.241  2.227  HAL  640 40 
640 HAN  HAN  H 0 1 N N N 30.774 -9.497 713.354 5.363   1.249  -2.114 HAN  640 41 
640 HAO  HAO  H 0 1 N N N 31.700 -5.362 712.928 5.712   0.482  2.066  HAO  640 42 
640 HAB1 HAB1 H 0 0 N N N 32.404 -9.197 710.269 7.127   3.177  0.056  HAB1 640 43 
640 HAB2 HAB2 H 0 0 N N N 32.817 -9.402 712.005 8.605   2.545  -0.708 HAB2 640 44 
640 HAB3 HAB3 H 0 0 N N N 31.122 -9.623 711.452 7.077   2.583  -1.621 HAB3 640 45 
640 HAC1 HAC1 H 0 0 N N N 31.174 -7.147 709.530 7.567   -0.177 1.610  HAC1 640 46 
640 HAC2 HAC2 H 0 0 N N N 29.832 -7.567 710.647 8.891   0.933  1.179  HAC2 640 47 
640 HAC3 HAC3 H 0 0 N N N 30.626 -5.960 710.761 7.412   1.565  1.943  HAC3 640 48 
640 HAA1 HAA1 H 0 0 N N N 33.489 -6.969 710.321 7.295   0.139  -2.089 HAA1 640 49 
640 HAA2 HAA2 H 0 0 N N N 33.029 -5.796 711.601 8.822   0.100  -1.175 HAA2 640 50 
640 HAA3 HAA3 H 0 0 N N N 33.891 -7.310 712.038 7.498   -1.010 -0.744 HAA3 640 51 
# 
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 
640 OAD CAU  SING N N 1  
640 CAU OAG  DOUB N N 2  
640 CAU CAH  SING N N 3  
640 CAH CAI  DOUB N E 4  
640 CAI CAV  SING N N 5  
640 CAV OAE  DOUB N N 6  
640 CAV NAS  SING N N 7  
640 NAS NAT  SING N N 8  
640 NAT CAW  SING N N 9  
640 CAW OAF  DOUB N N 10 
640 CAW CBA  SING N N 11 
640 CBA CAP  SING Y N 12 
640 CBA CAZ  DOUB Y N 13 
640 CAP NAR  DOUB Y N 14 
640 NAR CAJ  SING Y N 15 
640 CAJ CAM  DOUB Y N 16 
640 CAM CAZ  SING Y N 17 
640 CAZ CAQ  SING N N 18 
640 CAQ CAX  SING N N 19 
640 CAX CAK  SING Y N 20 
640 CAX CAL  DOUB Y N 21 
640 CAK CAN  DOUB Y N 22 
640 CAN CAY  SING Y N 23 
640 CAY CBB  SING N N 24 
640 CAY CAO  DOUB Y N 25 
640 CBB CAB  SING N N 26 
640 CBB CAC  SING N N 27 
640 CBB CAA  SING N N 28 
640 CAO CAL  SING Y N 29 
640 OAD HAD  SING N N 30 
640 CAH HAH  SING N N 31 
640 CAI HAI  SING N N 32 
640 NAS HAS  SING N N 33 
640 NAT HAT  SING N N 34 
640 CAP HAP  SING N N 35 
640 CAJ HAJ  SING N N 36 
640 CAM HAM  SING N N 37 
640 CAQ HAQ1 SING N N 38 
640 CAQ HAQ2 SING N N 39 
640 CAK HAK  SING N N 40 
640 CAL HAL  SING N N 41 
640 CAN HAN  SING N N 42 
640 CAO HAO  SING N N 43 
640 CAB HAB1 SING N N 44 
640 CAB HAB2 SING N N 45 
640 CAB HAB3 SING N N 46 
640 CAC HAC1 SING N N 47 
640 CAC HAC2 SING N N 48 
640 CAC HAC3 SING N N 49 
640 CAA HAA1 SING N N 50 
640 CAA HAA2 SING N N 51 
640 CAA HAA3 SING N N 52 
# 
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 
640 SMILES           ACDLabs              12.01 "O=C(c1c(ccnc1)Cc2ccc(cc2)C(C)(C)C)NNC(=O)\C=C\C(=O)O"                                                                                                         
640 InChI            InChI                1.03  "InChI=1S/C21H23N3O4/c1-21(2,3)16-6-4-14(5-7-16)12-15-10-11-22-13-17(15)20(28)24-23-18(25)8-9-19(26)27/h4-11,13H,12H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)/b9-8+" 
640 InChIKey         InChI                1.03  BNGBOJVHKLUMFE-CMDGGOBGSA-N                                                                                                                                    
640 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)/C=C/C(O)=O)cc1"                                                                                                           
640 SMILES           CACTVS               3.385 "CC(C)(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)C=CC(O)=O)cc1"                                                                                                             
640 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)/C=C/C(=O)O"                                                                                                           
640 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)C=CC(=O)O"                                                                                                             
# 
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 
640 "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-4-(2-{[4-(4-tert-butylbenzyl)pyridin-3-yl]carbonyl}hydrazinyl)-4-oxobut-2-enoic acid"                 
640 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E)-4-[2-[4-[(4-tert-butylphenyl)methyl]pyridin-3-yl]carbonylhydrazinyl]-4-oxidanylidene-but-2-enoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
640 "Create component"   2014-04-09 EBI  
640 "Initial release"    2014-10-01 RCSB 
640 "Modify name"        2014-10-08 EBI  
640 "Modify formula"     2014-10-08 EBI  
640 "Other modification" 2014-10-08 EBI  
# 
