data_VYE
# 
_chem_comp.id                                    VYE 
_chem_comp.name                                  "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H35 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-10-11 
_chem_comp.pdbx_modified_date                    2012-12-14 
_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                        435.003 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VYE 
_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        3VYE 
_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 
VYE C1  C1  C  0 1 N N S 179.793 202.150 100.721 -2.830  0.886  0.188  C1  VYE 1  
VYE C2  C2  C  0 1 N N N 179.424 203.616 100.517 -3.152  1.997  -0.814 C2  VYE 2  
VYE N3  N3  N  0 1 N N N 179.510 204.020 99.122  -2.139  3.055  -0.716 N3  VYE 3  
VYE C4  C4  C  0 1 N N N 178.623 203.216 98.283  -0.803  2.544  -1.050 C4  VYE 4  
VYE C5  C5  C  0 1 N N R 178.956 201.729 98.362  -0.411  1.450  -0.055 C5  VYE 5  
VYE C6  C6  C  0 1 N N N 178.991 201.209 99.801  -1.441  0.318  -0.115 C6  VYE 6  
VYE N7  N7  N  0 1 N N N 178.108 200.935 97.474  0.916   0.924  -0.401 N7  VYE 7  
VYE C8  C8  C  0 1 N N N 176.792 200.594 97.952  1.051   -0.479 0.012  C8  VYE 8  
VYE C9  C9  C  0 1 N N N 175.850 200.006 96.883  2.461   -0.947 -0.211 C9  VYE 9  
VYE N10 N10 N  0 1 N N N 176.417 199.635 95.674  3.483   -0.103 -0.391 N10 VYE 10 
VYE C11 C11 C  0 1 N N N 177.860 199.785 95.391  3.319   1.347  -0.423 C11 VYE 11 
VYE C12 C12 C  0 1 N N N 178.746 199.975 96.602  1.981   1.737  0.208  C12 VYE 12 
VYE O13 O13 O  0 1 N N N 174.660 199.885 97.119  2.682   -2.139 -0.229 O13 VYE 13 
VYE C14 C14 C  0 1 N N N 180.118 200.500 96.150  1.707   3.221  -0.046 C14 VYE 14 
VYE C15 C15 C  0 1 N N N 178.931 198.641 97.340  2.028   1.475  1.715  C15 VYE 15 
VYE C16 C16 C  0 1 Y N N 175.603 199.109 94.686  4.768   -0.635 -0.555 C16 VYE 16 
VYE C17 C17 C  0 1 Y N N 175.304 197.763 94.585  5.578   -0.853 0.553  C17 VYE 17 
VYE C18 C18 C  0 1 Y N N 174.487 197.252 93.592  6.846   -1.378 0.387  C18 VYE 18 
VYE C19 C19 C  0 1 Y N N 173.950 198.135 92.661  7.308   -1.685 -0.880 C19 VYE 19 
VYE C20 C20 C  0 1 Y N N 174.238 199.497 92.740  6.504   -1.468 -1.984 C20 VYE 20 
VYE C21 C21 C  0 1 Y N N 175.067 199.986 93.754  5.233   -0.950 -1.824 C21 VYE 21 
VYE CL1 CL1 CL 0 0 N N N 175.962 196.673 95.735  4.999   -0.467 2.143  CL1 VYE 22 
VYE C23 C23 C  0 1 N N N 179.645 201.751 102.197 -3.858  -0.210 0.072  C23 VYE 23 
VYE O24 O24 O  0 1 N N N 178.706 201.065 102.592 -3.514  -1.335 -0.222 O24 VYE 24 
VYE N25 N25 N  0 1 N N N 180.635 202.223 102.977 -5.159  0.061  0.296  N25 VYE 25 
VYE C26 C26 C  0 1 N N N 180.600 201.903 104.397 -6.159  -1.005 0.183  C26 VYE 26 
VYE C27 C27 C  0 1 N N N 181.038 200.452 104.606 -7.547  -0.436 0.484  C27 VYE 27 
VYE C28 C28 C  0 1 N N N 182.519 200.300 104.962 -8.590  -1.548 0.366  C28 VYE 28 
VYE C29 C29 C  0 1 N N N 183.097 198.957 104.515 -9.959  -1.010 0.787  C29 VYE 29 
VYE C30 C30 C  0 1 N N N 183.389 201.487 104.534 -8.657  -2.034 -1.083 C30 VYE 30 
VYE H1  H1  H  0 1 N N N 180.855 202.038 100.457 -2.844  1.293  1.199  H1  VYE 31 
VYE H2  H2  H  0 1 N N N 180.111 204.239 101.108 -3.152  1.586  -1.824 H2  VYE 32 
VYE H3  H3  H  0 1 N N N 178.393 203.773 100.867 -4.135  2.413  -0.592 H3  VYE 33 
VYE H4  H4  H  0 1 N N N 180.452 203.904 98.806  -2.145  3.479  0.199  H4  VYE 34 
VYE H6  H6  H  0 1 N N N 178.724 203.548 97.239  -0.814  2.131  -2.059 H6  VYE 35 
VYE H7  H7  H  0 1 N N N 177.586 203.366 98.617  -0.079  3.358  -0.999 H7  VYE 36 
VYE H8  H8  H  0 1 N N N 179.984 201.631 97.983  -0.387  1.866  0.953  H8  VYE 37 
VYE H9  H9  H  0 1 N N N 177.961 201.132 100.179 -1.189  -0.443 0.624  H9  VYE 38 
VYE H10 H10 H  0 1 N N N 179.460 200.214 99.810  -1.438  -0.124 -1.111 H10 VYE 39 
VYE H12 H12 H  0 1 N N N 176.327 201.506 98.354  0.803   -0.571 1.069  H12 VYE 40 
VYE H13 H13 H  0 1 N N N 176.902 199.853 98.757  0.370   -1.096 -0.574 H13 VYE 41 
VYE H14 H14 H  0 1 N N N 178.197 198.881 94.863  4.131   1.815  0.134  H14 VYE 42 
VYE H15 H15 H  0 1 N N N 177.988 200.660 94.737  3.346   1.691  -1.457 H15 VYE 43 
VYE H16 H16 H  0 1 N N N 180.765 200.639 97.028  1.590   3.391  -1.116 H16 VYE 44 
VYE H17 H17 H  0 1 N N N 180.581 199.774 95.465  0.794   3.516  0.471  H17 VYE 45 
VYE H18 H18 H  0 1 N N N 179.990 201.462 95.633  2.543   3.814  0.326  H18 VYE 46 
VYE H19 H19 H  0 1 N N N 179.577 198.793 98.218  2.826   2.068  2.162  H19 VYE 47 
VYE H20 H20 H  0 1 N N N 177.951 198.264 97.667  1.074   1.753  2.162  H20 VYE 48 
VYE H21 H21 H  0 1 N N N 179.398 197.910 96.664  2.218   0.417  1.893  H21 VYE 49 
VYE H22 H22 H  0 1 N N N 174.272 196.195 93.541  7.476   -1.548 1.247  H22 VYE 50 
VYE H23 H23 H  0 1 N N N 173.308 197.765 91.875  8.301   -2.090 -1.008 H23 VYE 51 
VYE H24 H24 H  0 1 N N N 173.818 200.178 92.014  6.868   -1.709 -2.972 H24 VYE 52 
VYE H25 H25 H  0 1 N N N 175.289 201.041 93.812  4.606   -0.781 -2.687 H25 VYE 53 
VYE H26 H26 H  0 1 N N N 181.373 202.777 102.592 -5.434  0.961  0.531  H26 VYE 54 
VYE H27 H27 H  0 1 N N N 181.282 202.573 104.940 -6.144  -1.411 -0.828 H27 VYE 55 
VYE H28 H28 H  0 1 N N N 179.576 202.035 104.777 -5.928  -1.796 0.896  H28 VYE 56 
VYE H29 H29 H  0 1 N N N 180.439 200.023 105.423 -7.561  -0.029 1.495  H29 VYE 57 
VYE H30 H30 H  0 1 N N N 180.845 199.894 103.678 -7.777  0.356  -0.229 H30 VYE 58 
VYE H31 H31 H  0 1 N N N 182.558 200.287 106.061 -8.311  -2.379 1.015  H31 VYE 59 
VYE H32 H32 H  0 1 N N N 182.435 198.144 104.847 -10.238 -0.180 0.139  H32 VYE 60 
VYE H33 H33 H  0 1 N N N 183.177 198.939 103.418 -10.703 -1.803 0.704  H33 VYE 61 
VYE H34 H34 H  0 1 N N N 184.095 198.822 104.958 -9.912  -0.664 1.820  H34 VYE 62 
VYE H35 H35 H  0 1 N N N 182.928 202.424 104.880 -7.682  -2.417 -1.383 H35 VYE 63 
VYE H36 H36 H  0 1 N N N 184.391 201.386 104.977 -9.401  -2.827 -1.167 H36 VYE 64 
VYE H37 H37 H  0 1 N N N 183.473 201.503 103.437 -8.936  -1.204 -1.732 H37 VYE 65 
# 
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 
VYE C19 C20 DOUB Y N 1  
VYE C19 C18 SING Y N 2  
VYE C20 C21 SING Y N 3  
VYE C18 C17 DOUB Y N 4  
VYE C21 C16 DOUB Y N 5  
VYE C17 C16 SING Y N 6  
VYE C17 CL1 SING N N 7  
VYE C16 N10 SING N N 8  
VYE C11 N10 SING N N 9  
VYE C11 C12 SING N N 10 
VYE N10 C9  SING N N 11 
VYE C14 C12 SING N N 12 
VYE C12 C15 SING N N 13 
VYE C12 N7  SING N N 14 
VYE C9  O13 DOUB N N 15 
VYE C9  C8  SING N N 16 
VYE N7  C8  SING N N 17 
VYE N7  C5  SING N N 18 
VYE C4  C5  SING N N 19 
VYE C4  N3  SING N N 20 
VYE C5  C6  SING N N 21 
VYE N3  C2  SING N N 22 
VYE C6  C1  SING N N 23 
VYE C2  C1  SING N N 24 
VYE C1  C23 SING N N 25 
VYE C23 O24 DOUB N N 26 
VYE C23 N25 SING N N 27 
VYE N25 C26 SING N N 28 
VYE C26 C27 SING N N 29 
VYE C29 C28 SING N N 30 
VYE C30 C28 SING N N 31 
VYE C27 C28 SING N N 32 
VYE C1  H1  SING N N 33 
VYE C2  H2  SING N N 34 
VYE C2  H3  SING N N 35 
VYE N3  H4  SING N N 36 
VYE C4  H6  SING N N 37 
VYE C4  H7  SING N N 38 
VYE C5  H8  SING N N 39 
VYE C6  H9  SING N N 40 
VYE C6  H10 SING N N 41 
VYE C8  H12 SING N N 42 
VYE C8  H13 SING N N 43 
VYE C11 H14 SING N N 44 
VYE C11 H15 SING N N 45 
VYE C14 H16 SING N N 46 
VYE C14 H17 SING N N 47 
VYE C14 H18 SING N N 48 
VYE C15 H19 SING N N 49 
VYE C15 H20 SING N N 50 
VYE C15 H21 SING N N 51 
VYE C18 H22 SING N N 52 
VYE C19 H23 SING N N 53 
VYE C20 H24 SING N N 54 
VYE C21 H25 SING N N 55 
VYE N25 H26 SING N N 56 
VYE C26 H27 SING N N 57 
VYE C26 H28 SING N N 58 
VYE C27 H29 SING N N 59 
VYE C27 H30 SING N N 60 
VYE C28 H31 SING N N 61 
VYE C29 H32 SING N N 62 
VYE C29 H33 SING N N 63 
VYE C29 H34 SING N N 64 
VYE C30 H35 SING N N 65 
VYE C30 H36 SING N N 66 
VYE C30 H37 SING N N 67 
# 
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 
VYE SMILES           ACDLabs              12.01 "Clc3ccccc3N2C(=O)CN(C1CNCC(C(=O)NCCC(C)C)C1)C(C2)(C)C"                                                                                                                 
VYE InChI            InChI                1.03  "InChI=1S/C23H35ClN4O2/c1-16(2)9-10-26-22(30)17-11-18(13-25-12-17)28-14-21(29)27(15-23(28,3)4)20-8-6-5-7-19(20)24/h5-8,16-18,25H,9-15H2,1-4H3,(H,26,30)/t17-,18+/m0/s1" 
VYE InChIKey         InChI                1.03  OIPASSZLGANZOF-ZWKOTPCHSA-N                                                                                                                                             
VYE SMILES_CANONICAL CACTVS               3.370 "CC(C)CCNC(=O)[C@@H]1CNC[C@@H](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl"                                                                                                         
VYE SMILES           CACTVS               3.370 "CC(C)CCNC(=O)[CH]1CNC[CH](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl"                                                                                                             
VYE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl"                                                                                                           
VYE SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CCNC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl"                                                                                                                   
# 
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 
VYE "SYSTEMATIC NAME" ACDLabs              12.01 "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide"            
VYE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VYE "Create component" 2012-10-11 PDBJ 
VYE "Initial release"  2012-12-14 RCSB 
# 
