data_ENS
# 
_chem_comp.id                                    ENS 
_chem_comp.name                                  "methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}acrylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H29 Cl N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}prop-2-enoate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-29 
_chem_comp.pdbx_modified_date                    2008-12-26 
_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                        512.989 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ENS 
_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        3ENS 
_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 
ENS C1   C1   C  0 1 N N N 0.651  8.179  25.488 1.217  4.123  -0.002 C1   ENS 1  
ENS C2   C2   C  0 1 Y N N 5.901  5.418  28.167 4.328  -0.075 1.760  C2   ENS 2  
ENS C3   C3   C  0 1 Y N N 7.021  5.298  27.334 4.690  -1.351 1.432  C3   ENS 3  
ENS C4   C4   C  0 1 Y N N 4.626  5.653  27.619 3.228  0.523  1.161  C4   ENS 4  
ENS C5   C5   C  0 1 Y N N 7.711  5.344  24.923 4.057  -3.409 -0.087 C5   ENS 5  
ENS C6   C6   C  0 1 Y N N 6.978  5.536  23.758 3.051  -3.542 -0.968 C6   ENS 6  
ENS C7   C7   C  0 1 Y N N 6.818  5.420  25.964 3.951  -2.064 0.484  C7   ENS 7  
ENS C8   C8   C  0 1 Y N N 5.586  5.654  25.412 2.836  -1.468 -0.128 C8   ENS 8  
ENS C9   C9   C  0 1 Y N N 4.440  5.777  26.211 2.480  -0.163 0.221  C9   ENS 9  
ENS C10  C10  C  0 1 N N N 3.418  9.643  28.428 -1.515 -0.083 0.721  C10  ENS 10 
ENS C11  C11  C  0 1 N N N 1.104  7.056  25.740 1.551  2.830  -0.518 C11  ENS 11 
ENS C12  C12  C  0 1 N N N 2.451  6.958  26.186 0.970  1.685  0.035  C12  ENS 12 
ENS C13  C13  C  0 1 N N N 0.408  5.959  25.355 2.471  2.711  -1.589 C13  ENS 13 
ENS C14  C14  C  0 1 N N N 4.693  12.729 29.280 -4.613 -0.527 0.029  C14  ENS 14 
ENS C15  C15  C  0 1 N N N 0.438  9.179  29.548 -1.967 2.346  2.747  C15  ENS 15 
ENS C16  C16  C  0 1 N N N 0.972  10.467 30.182 -3.109 2.315  1.748  C16  ENS 16 
ENS C17  C17  C  0 1 N N N 7.261  15.151 30.094 -7.334 -2.838 -0.837 C17  ENS 17 
ENS C18  C18  C  0 1 N N N 6.915  14.515 31.438 -7.004 -2.280 -2.247 C18  ENS 18 
ENS C19  C19  C  0 1 N N N 1.542  8.244  29.030 -1.270 1.010  2.924  C19  ENS 19 
ENS C20  C20  C  0 1 N N N 1.785  11.316 29.199 -2.587 2.069  0.331  C20  ENS 20 
ENS C21  C21  C  0 1 N N N 6.215  14.596 29.130 -6.839 -1.690 0.076  C21  ENS 21 
ENS C22  C22  C  0 1 N N N 6.321  13.164 31.050 -5.688 -1.508 -2.014 C22  ENS 22 
ENS C23  C23  C  0 1 N N S 2.399  8.861  27.898 -0.533 0.608  1.643  C23  ENS 23 
ENS C24  C24  C  0 1 N N N -1.398 4.920  24.481 4.028  3.609  -3.132 C24  ENS 24 
ENS C25  C25  C  0 1 N N N 4.179  11.461 29.928 -3.423 -0.063 -0.771 C25  ENS 25 
ENS N26  N26  N  0 1 N N N 0.168  9.426  25.265 0.952  5.149  0.408  N26  ENS 26 
ENS N27  N27  N  0 1 Y N N 5.674  5.728  24.065 2.310  -2.391 -1.006 N27  ENS 27 
ENS N28  N28  N  0 1 N N N 3.149  10.809 29.109 -2.475 0.617  0.115  N28  ENS 28 
ENS N29  N29  N  0 1 N N N 5.670  13.428 29.785 -5.621 -1.182 -0.582 N29  ENS 29 
ENS N30  N30  N  0 1 N N N 3.226  6.058  25.648 1.372  0.448  -0.378 N30  ENS 30 
ENS N31  N31  N  0 1 N N N 3.009  7.765  27.153 -0.000 1.804  0.987  N31  ENS 31 
ENS O32  O32  O  0 1 N N N 4.705  9.216  28.289 -1.426 -1.278 0.529  O32  ENS 32 
ENS O33  O33  O  0 1 N N N 1.001  4.727  25.418 2.681  1.623  -2.092 O33  ENS 33 
ENS O34  O34  O  0 1 N N N 4.203  13.060 28.062 -4.665 -0.311 1.221  O34  ENS 34 
ENS O35  O35  O  0 1 N N N -0.750 6.126  24.851 3.115  3.803  -2.050 O35  ENS 35 
ENS CL36 CL36 CL 0 0 N N N 9.436  5.087  25.062 5.255  -4.604 0.301  CL36 ENS 36 
ENS H2   H2   H  0 1 N N N 6.017  5.330  29.237 4.899  0.471  2.497  H2   ENS 37 
ENS H3   H3   H  0 1 N N N 8.005  5.118  27.741 5.548  -1.808 1.904  H3   ENS 38 
ENS H4   H4   H  0 1 N N N 3.774  5.741  28.277 2.954  1.532  1.432  H4   ENS 39 
ENS H6   H6   H  0 1 N N N 7.387  5.533  22.759 2.856  -4.425 -1.558 H6   ENS 40 
ENS H15  H15  H  0 1 N N N -0.140 8.636  30.311 -1.232 3.080  2.413  H15  ENS 41 
ENS H15A H15A H  0 0 N N N -0.172 9.473  28.681 -2.358 2.665  3.713  H15A ENS 42 
ENS H16  H16  H  0 1 N N N 0.116  11.063 30.531 -3.800 1.516  2.019  H16  ENS 43 
ENS H16A H16A H  0 0 N N N 1.639  10.181 31.008 -3.636 3.268  1.775  H16A ENS 44 
ENS H17  H17  H  0 1 N N N 7.209  16.248 30.148 -8.406 -2.996 -0.721 H17  ENS 45 
ENS H17A H17A H  0 0 N N N 8.288  14.918 29.775 -6.782 -3.758 -0.643 H17A ENS 46 
ENS H18  H18  H  0 1 N N N 7.807  14.397 32.070 -6.854 -3.092 -2.958 H18  ENS 47 
ENS H18A H18A H  0 0 N N N 6.224  15.129 32.035 -7.790 -1.606 -2.588 H18A ENS 48 
ENS H19  H19  H  0 1 N N N 2.209  8.004  29.871 -0.553 1.084  3.742  H19  ENS 49 
ENS H19A H19A H  0 0 N N N 1.045  7.356  28.613 -2.011 0.248  3.165  H19A ENS 50 
ENS H20  H20  H  0 1 N N N 1.315  11.271 28.206 -3.283 2.493  -0.394 H20  ENS 51 
ENS H20A H20A H  0 0 N N N 1.810  12.356 29.556 -1.607 2.532  0.216  H20A ENS 52 
ENS H21  H21  H  0 1 N N N 5.428  15.339 28.936 -7.591 -0.904 0.139  H21  ENS 53 
ENS H21A H21A H  0 0 N N N 6.654  14.347 28.152 -6.603 -2.070 1.070  H21A ENS 54 
ENS H22  H22  H  0 1 N N N 7.101  12.395 30.948 -4.839 -2.132 -2.292 H22  ENS 55 
ENS H22A H22A H  0 0 N N N 5.629  12.770 31.809 -5.686 -0.591 -2.603 H22A ENS 56 
ENS H23  H23  H  0 1 N N N 1.762  9.487  27.256 0.282  -0.073 1.888  H23  ENS 57 
ENS H24  H24  H  0 1 N N N -1.566 4.912  23.394 4.475  4.565  -3.405 H24  ENS 58 
ENS H24A H24A H  0 0 N N N -0.767 4.064  24.761 4.811  2.916  -2.827 H24A ENS 59 
ENS H24B H24B H  0 0 N N N -2.364 4.849  25.001 3.494  3.200  -3.990 H24B ENS 60 
ENS H25  H25  H  0 1 N N N 5.021  10.764 30.057 -2.937 -0.923 -1.232 H25  ENS 61 
ENS H25A H25A H  0 0 N N N 3.730  11.728 30.896 -3.754 0.627  -1.547 H25A ENS 62 
ENS HN27 HN27 H  0 0 N N N 4.925  5.892  23.423 1.533  -2.247 -1.567 HN27 ENS 63 
ENS HN31 HN31 H  0 0 N N N 3.277  7.119  27.868 -0.337 2.681  1.229  HN31 ENS 64 
ENS H29  H29  H  0 1 N N N 2.933  5.573  24.824 0.890  -0.007 -1.086 H29  ENS 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 
ENS C1  C11  SING N N 1  
ENS C1  N26  TRIP N N 2  
ENS C2  C3   DOUB Y N 3  
ENS C2  C4   SING Y N 4  
ENS C2  H2   SING N N 5  
ENS C3  C7   SING Y N 6  
ENS C3  H3   SING N N 7  
ENS C4  C9   DOUB Y N 8  
ENS C4  H4   SING N N 9  
ENS C5  C6   DOUB Y N 10 
ENS C5  C7   SING Y N 11 
ENS C5  CL36 SING N N 12 
ENS C6  N27  SING Y N 13 
ENS C6  H6   SING N N 14 
ENS C7  C8   DOUB Y N 15 
ENS C8  C9   SING Y N 16 
ENS C8  N27  SING Y N 17 
ENS C9  N30  SING N N 18 
ENS C10 C23  SING N N 19 
ENS C10 N28  SING N N 20 
ENS C10 O32  DOUB N N 21 
ENS C11 C12  DOUB N Z 22 
ENS C11 C13  SING N N 23 
ENS C12 N30  SING N N 24 
ENS C12 N31  SING N N 25 
ENS C13 O33  DOUB N N 26 
ENS C13 O35  SING N N 27 
ENS C14 C25  SING N N 28 
ENS C14 N29  SING N N 29 
ENS C14 O34  DOUB N N 30 
ENS C15 C16  SING N N 31 
ENS C15 C19  SING N N 32 
ENS C15 H15  SING N N 33 
ENS C15 H15A SING N N 34 
ENS C16 C20  SING N N 35 
ENS C16 H16  SING N N 36 
ENS C16 H16A SING N N 37 
ENS C17 C18  SING N N 38 
ENS C17 C21  SING N N 39 
ENS C17 H17  SING N N 40 
ENS C17 H17A SING N N 41 
ENS C18 C22  SING N N 42 
ENS C18 H18  SING N N 43 
ENS C18 H18A SING N N 44 
ENS C19 C23  SING N N 45 
ENS C19 H19  SING N N 46 
ENS C19 H19A SING N N 47 
ENS C20 N28  SING N N 48 
ENS C20 H20  SING N N 49 
ENS C20 H20A SING N N 50 
ENS C21 N29  SING N N 51 
ENS C21 H21  SING N N 52 
ENS C21 H21A SING N N 53 
ENS C22 N29  SING N N 54 
ENS C22 H22  SING N N 55 
ENS C22 H22A SING N N 56 
ENS C23 N31  SING N N 57 
ENS C23 H23  SING N N 58 
ENS C24 O35  SING N N 59 
ENS C24 H24  SING N N 60 
ENS C24 H24A SING N N 61 
ENS C24 H24B SING N N 62 
ENS C25 N28  SING N N 63 
ENS C25 H25  SING N N 64 
ENS C25 H25A SING N N 65 
ENS N27 HN27 SING N N 66 
ENS N31 HN31 SING N N 67 
ENS N30 H29  SING N N 68 
# 
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 
ENS SMILES           ACDLabs              10.04 N#C/C(C(=O)OC)=C(\NC2C(=O)N(CC(=O)N1CCCC1)CCCC2)Nc3cccc4c3ncc4Cl                                                                                                                                 
ENS InChI            InChI                1.02b InChI=1/C25H29ClN6O4/c1-36-25(35)17(13-27)23(29-19-9-6-7-16-18(26)14-28-22(16)19)30-20-8-2-3-12-32(24(20)34)15-21(33)31-10-4-5-11-31/h6-7,9,14,20,28-30H,2-5,8,10-12,15H2,1H3/b23-17+/t20-/m0/s1 
ENS InChIKey         InChI                1.02b QDGDCWKBZPDHTQ-UZXYXVAJBB                                                                                                                                                                        
ENS SMILES_CANONICAL CACTVS               3.341 COC(=O)C(/C#N)=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)\Nc3cccc4c(Cl)c[nH]c34                                                                                                                          
ENS SMILES           CACTVS               3.341 COC(=O)C(C#N)=C(N[CH]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc3cccc4c(Cl)c[nH]c34                                                                                                                             
ENS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COC(=O)C(=C(Nc1cccc2c1[nH]cc2Cl)N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)C#N                                                                                                                              
ENS SMILES           "OpenEye OEToolkits" 1.5.0 COC(=O)C(=C(Nc1cccc2c1[nH]cc2Cl)NC3CCCCN(C3=O)CC(=O)N4CCCC4)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 
ENS "SYSTEMATIC NAME" ACDLabs              10.04 "methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}prop-2-enoate" 
ENS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]amino]prop-2-enoate"     
# 
