data_CVE
# 
_chem_comp.id                                    CVE 
_chem_comp.name                                  "(3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H27 N7 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-12-07 
_chem_comp.pdbx_modified_date                    2018-04-27 
_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                        561.546 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CVE 
_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        6F6R 
_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 
CVE C4  C1  C 0 1 N N N -0.461 31.748 7.206  -2.444 1.273  0.124  C4  CVE 1  
CVE C6  C2  C 0 1 N N N -2.378 30.338 7.976  -3.827 3.071  0.687  C6  CVE 2  
CVE N1  N1  N 0 1 N N N -2.936 31.482 8.500  -2.923 3.950  0.218  N1  CVE 3  
CVE C9  C3  C 0 1 N N R -0.395 29.256 7.013  -4.599 0.813  1.160  C9  CVE 4  
CVE C10 C4  C 0 1 N N N 0.909  29.027 7.771  -3.990 -0.012 2.296  C10 CVE 5  
CVE C11 C5  C 0 1 N N N -0.296 29.237 5.481  -5.046 -0.108 0.054  C11 CVE 6  
CVE O7  O1  O 0 1 N N N -2.992 29.287 7.924  -4.871 3.480  1.158  O7  CVE 7  
CVE C14 C6  C 0 1 N N N -4.272 31.376 9.086  -3.207 5.386  0.282  C14 CVE 8  
CVE O8  O2  O 0 1 N N N 0.574  31.857 6.543  -2.237 0.074  0.079  O8  CVE 9  
CVE C2  C7  C 0 1 N N N -2.304 32.691 8.453  -1.738 3.515  -0.318 C2  CVE 10 
CVE C3  C8  C 0 1 N N N -1.123 32.925 7.817  -1.477 2.187  -0.376 C3  CVE 11 
CVE N5  N2  N 0 1 N N N -1.102 30.476 7.440  -3.595 1.746  0.642  N5  CVE 12 
CVE N12 N3  N 0 1 N N N 0.879  28.864 4.951  -5.972 -1.056 0.300  N12 CVE 13 
CVE O13 O3  O 0 1 N N N -1.274 29.532 4.794  -4.573 0.004  -1.057 O13 CVE 14 
CVE N15 N4  N 0 1 N N N -0.265 34.041 7.875  -0.269 1.720  -0.921 N15 CVE 15 
CVE C16 C9  C 0 1 N N N -0.248 34.966 8.893  0.566  0.975  -0.170 C16 CVE 16 
CVE C17 C10 C 0 1 Y N N 0.627  36.158 8.694  1.882  0.576  -0.705 C17 CVE 17 
CVE O18 O4  O 0 1 N N N -0.825 34.776 9.962  0.234  0.630  0.948  O18 CVE 18 
CVE C19 C11 C 0 1 Y N N 0.433  37.286 9.491  2.749  -0.197 0.073  C19 CVE 19 
CVE C20 C12 C 0 1 Y N N 1.287  38.373 9.400  3.976  -0.567 -0.428 C20 CVE 20 
CVE C21 C13 C 0 1 Y N N 2.355  38.353 8.508  4.354  -0.172 -1.709 C21 CVE 21 
CVE C22 C14 C 0 1 Y N N 2.557  37.229 7.710  3.493  0.599  -2.485 C22 CVE 22 
CVE C23 C15 C 0 1 Y N N 1.693  36.150 7.792  2.263  0.967  -1.992 C23 CVE 23 
CVE N24 N5  N 0 1 N N N 3.197  39.484 8.458  5.596  -0.547 -2.213 N24 CVE 24 
CVE C25 C16 C 0 1 Y N N 4.032  39.952 7.459  6.681  -0.680 -1.357 C25 CVE 25 
CVE C26 C17 C 0 1 Y N N 4.806  41.117 7.733  7.903  -1.170 -1.851 C26 CVE 26 
CVE N27 N6  N 0 1 Y N N 5.641  41.629 6.853  8.939  -1.302 -1.058 N27 CVE 27 
CVE N28 N7  N 0 1 Y N N 4.109  39.313 6.301  6.560  -0.340 -0.088 N28 CVE 28 
CVE C29 C18 C 0 1 Y N N 4.970  39.829 5.369  7.609  -0.463 0.734  C29 CVE 29 
CVE C30 C19 C 0 1 Y N N 5.737  40.984 5.644  8.835  -0.968 0.235  C30 CVE 30 
CVE C31 C20 C 0 1 Y N N 6.603  41.492 4.646  9.932  -1.095 1.104  C31 CVE 31 
CVE C32 C21 C 0 1 Y N N 6.690  40.865 3.428  9.804  -0.732 2.410  C32 CVE 32 
CVE C33 C22 C 0 1 Y N N 5.935  39.728 3.158  8.598  -0.237 2.901  C33 CVE 33 
CVE C34 C23 C 0 1 Y N N 5.084  39.210 4.102  7.510  -0.116 2.092  C34 CVE 34 
CVE C35 C24 C 0 1 N N S 1.044  28.544 3.533  -6.407 -1.951 -0.775 C35 CVE 35 
CVE C36 C25 C 0 1 N N N 1.701  27.192 3.334  -7.522 -1.279 -1.579 C36 CVE 36 
CVE O37 O5  O 0 1 N N N 0.286  29.596 0.963  -6.025 -5.156 1.121  O37 CVE 37 
CVE C38 C26 C 0 1 N N N 1.485  29.693 1.320  -5.800 -3.979 0.516  C38 CVE 38 
CVE C39 C27 C 0 1 N N N 1.796  29.660 2.814  -6.929 -3.257 -0.172 C39 CVE 39 
CVE O40 O6  O 0 1 N N N 2.455  29.806 0.539  -4.691 -3.499 0.523  O40 CVE 40 
CVE O41 O7  O 0 1 N N N 1.722  26.773 1.970  -8.669 -1.103 -0.746 O41 CVE 41 
CVE H1  H1  H 0 1 N N N -1.047 28.411 7.279  -5.455 1.372  1.536  H1  CVE 42 
CVE H2  H2  H 0 1 N N N 0.716  29.062 8.853  -4.737 -0.706 2.681  H2  CVE 43 
CVE H3  H3  H 0 1 N N N 1.320  28.042 7.504  -3.134 -0.572 1.920  H3  CVE 44 
CVE H4  H4  H 0 1 N N N 1.632  29.811 7.502  -3.667 0.654  3.096  H4  CVE 45 
CVE H5  H5  H 0 1 N N N -4.587 32.361 9.462  -2.839 5.787  1.226  H5  CVE 46 
CVE H6  H6  H 0 1 N N N -4.982 31.031 8.320  -2.709 5.891  -0.546 H6  CVE 47 
CVE H7  H7  H 0 1 N N N -4.252 30.656 9.917  -4.282 5.547  0.212  H7  CVE 48 
CVE H8  H8  H 0 1 N N N -2.775 33.522 8.957  -1.017 4.226  -0.693 H8  CVE 49 
CVE H9  H9  H 0 1 N N N 1.676  28.802 5.551  -6.350 -1.146 1.189  H9  CVE 50 
CVE H10 H10 H 0 1 N N N 0.379  34.170 7.121  -0.036 1.934  -1.838 H10 CVE 51 
CVE H11 H11 H 0 1 N N N -0.392 37.312 10.187 2.456  -0.503 1.066  H11 CVE 52 
CVE H12 H12 H 0 1 N N N 1.123  39.239 10.024 4.646  -1.164 0.172  H12 CVE 53 
CVE H13 H13 H 0 1 N N N 3.391  37.199 7.025  3.788  0.900  -3.480 H13 CVE 54 
CVE H14 H14 H 0 1 N N N 1.845  35.294 7.152  1.595  1.564  -2.595 H14 CVE 55 
CVE H15 H15 H 0 1 N N N 3.189  40.043 9.287  5.703  -0.716 -3.162 H15 CVE 56 
CVE H16 H16 H 0 1 N N N 4.704  41.596 8.695  7.989  -1.441 -2.893 H16 CVE 57 
CVE H17 H17 H 0 1 N N N 7.195  42.373 4.843  10.873 -1.478 0.738  H17 CVE 58 
CVE H18 H18 H 0 1 N N N 7.352  41.259 2.671  10.649 -0.831 3.075  H18 CVE 59 
CVE H19 H19 H 0 1 N N N 6.020  39.247 2.194  8.521  0.043  3.941  H19 CVE 60 
CVE H20 H20 H 0 1 N N N 4.501  38.329 3.877  6.581  0.270  2.486  H20 CVE 61 
CVE H21 H21 H 0 1 N N N 0.042  28.488 3.082  -5.564 -2.166 -1.432 H21 CVE 62 
CVE H22 H22 H 0 1 N N N 1.147  26.444 3.921  -7.178 -0.307 -1.934 H22 CVE 63 
CVE H23 H23 H 0 1 N N N 2.737  27.250 3.698  -7.784 -1.906 -2.431 H23 CVE 64 
CVE H24 H24 H 0 1 N N N 0.234  29.622 0.015  -5.270 -5.582 1.549  H24 CVE 65 
CVE H25 H25 H 0 1 N N N 2.876  29.503 2.948  -7.713 -3.034 0.552  H25 CVE 66 
CVE H26 H26 H 0 1 N N N 1.508  30.625 3.258  -7.334 -3.886 -0.964 H26 CVE 67 
CVE H27 H27 H 0 1 N N N 2.143  25.924 1.906  -9.417 -0.681 -1.191 H27 CVE 68 
# 
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 
CVE O40 C38 DOUB N N 1  
CVE O37 C38 SING N N 2  
CVE C38 C39 SING N N 3  
CVE O41 C36 SING N N 4  
CVE C39 C35 SING N N 5  
CVE C33 C32 DOUB Y N 6  
CVE C33 C34 SING Y N 7  
CVE C36 C35 SING N N 8  
CVE C32 C31 SING Y N 9  
CVE C35 N12 SING N N 10 
CVE C34 C29 DOUB Y N 11 
CVE C31 C30 DOUB Y N 12 
CVE O13 C11 DOUB N N 13 
CVE N12 C11 SING N N 14 
CVE C29 C30 SING Y N 15 
CVE C29 N28 SING Y N 16 
CVE C11 C9  SING N N 17 
CVE C30 N27 SING Y N 18 
CVE N28 C25 DOUB Y N 19 
CVE O8  C4  DOUB N N 20 
CVE N27 C26 DOUB Y N 21 
CVE C9  N5  SING N N 22 
CVE C9  C10 SING N N 23 
CVE C4  N5  SING N N 24 
CVE C4  C3  SING N N 25 
CVE N5  C6  SING N N 26 
CVE C25 C26 SING Y N 27 
CVE C25 N24 SING N N 28 
CVE C22 C23 DOUB Y N 29 
CVE C22 C21 SING Y N 30 
CVE C23 C17 SING Y N 31 
CVE C3  N15 SING N N 32 
CVE C3  C2  DOUB N N 33 
CVE N15 C16 SING N N 34 
CVE O7  C6  DOUB N N 35 
CVE C6  N1  SING N N 36 
CVE C2  N1  SING N N 37 
CVE N24 C21 SING N N 38 
CVE N1  C14 SING N N 39 
CVE C21 C20 DOUB Y N 40 
CVE C17 C16 SING N N 41 
CVE C17 C19 DOUB Y N 42 
CVE C16 O18 DOUB N N 43 
CVE C20 C19 SING Y N 44 
CVE C9  H1  SING N N 45 
CVE C10 H2  SING N N 46 
CVE C10 H3  SING N N 47 
CVE C10 H4  SING N N 48 
CVE C14 H5  SING N N 49 
CVE C14 H6  SING N N 50 
CVE C14 H7  SING N N 51 
CVE C2  H8  SING N N 52 
CVE N12 H9  SING N N 53 
CVE N15 H10 SING N N 54 
CVE C19 H11 SING N N 55 
CVE C20 H12 SING N N 56 
CVE C22 H13 SING N N 57 
CVE C23 H14 SING N N 58 
CVE N24 H15 SING N N 59 
CVE C26 H16 SING N N 60 
CVE C31 H17 SING N N 61 
CVE C32 H18 SING N N 62 
CVE C33 H19 SING N N 63 
CVE C34 H20 SING N N 64 
CVE C35 H21 SING N N 65 
CVE C36 H22 SING N N 66 
CVE C36 H23 SING N N 67 
CVE O37 H24 SING N N 68 
CVE C39 H25 SING N N 69 
CVE C39 H26 SING N N 70 
CVE O41 H27 SING N N 71 
# 
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 
CVE InChI            InChI                1.03  
"InChI=1S/C27H27N7O7/c1-15(24(38)30-18(14-35)11-23(36)37)34-26(40)21(13-33(2)27(34)41)32-25(39)16-7-9-17(10-8-16)29-22-12-28-19-5-3-4-6-20(19)31-22/h3-10,12-13,15,18,35H,11,14H2,1-2H3,(H,29,31)(H,30,38)(H,32,39)(H,36,37)/t15-,18+/m1/s1" 
CVE InChIKey         InChI                1.03  FDRYWPYDHDHBBU-QAPCUYQASA-N 
CVE SMILES_CANONICAL CACTVS               3.385 "C[C@@H](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)C1=O)C(=O)N[C@H](CO)CC(O)=O" 
CVE SMILES           CACTVS               3.385 "C[CH](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)C1=O)C(=O)N[CH](CO)CC(O)=O" 
CVE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(=O)N[C@@H](CC(=O)O)CO)N1C(=O)C(=CN(C1=O)C)NC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3" 
CVE SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C(=O)NC(CC(=O)O)CO)N1C(=O)C(=CN(C1=O)C)NC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3" 
# 
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 
CVE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic 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 
CVE "Create component" 2017-12-07 EBI  
CVE "Initial release"  2018-05-02 RCSB 
# 
