data_8ES
# 
_chem_comp.id                                    8ES 
_chem_comp.name                                  "N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H29 N7 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-01 
_chem_comp.pdbx_modified_date                    2017-03-31 
_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                        623.726 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8ES 
_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        5UNG 
_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 
8ES N1  N1  N 0 1 N N N 9.214  6.699  -18.180 0.652  2.001  0.053  N1  8ES 1  
8ES N3  N2  N 0 1 Y N N 12.670 10.401 -13.572 8.793  1.506  0.263  N3  8ES 2  
8ES C4  C1  C 0 1 N N N 7.262  4.017  -19.037 0.922  3.134  3.616  C4  8ES 3  
8ES C5  C2  C 0 1 N N N 9.271  8.088  -18.170 -0.241 1.340  -0.719 C5  8ES 4  
8ES C6  C3  C 0 1 N N N 10.376 5.920  -18.609 1.914  2.465  -0.530 C6  8ES 5  
8ES C7  C4  C 0 1 Y N N 11.527 6.062  -17.608 2.916  1.339  -0.520 C7  8ES 6  
8ES C8  C5  C 0 1 Y N N 12.760 6.109  -18.076 3.823  1.234  0.519  C8  8ES 7  
8ES C10 C6  C 0 1 Y N N 13.736 6.333  -15.808 4.756  -0.729 -0.500 C10 8ES 8  
8ES C13 C7  C 0 1 Y N N 14.122 8.832  -14.154 7.565  -0.173 -0.075 C13 8ES 9  
8ES C15 C8  C 0 1 Y N N 17.206 6.794  -13.253 7.586  -3.912 -0.470 C15 8ES 10 
8ES C17 C9  C 0 1 Y N N 15.913 5.500  -14.827 5.321  -3.150 -0.679 C17 8ES 11 
8ES C20 C10 C 0 1 Y N N 5.832  8.831  -16.807 -2.859 0.798  1.919  C20 8ES 12 
8ES C21 C11 C 0 1 Y N N 5.861  10.239 -16.761 -3.816 0.125  1.214  C21 8ES 13 
8ES C22 C12 C 0 1 Y N N 6.996  10.970 -17.195 -3.635 -0.171 -0.137 C22 8ES 14 
8ES C24 C13 C 0 1 N N N 7.360  13.110 -15.864 -5.710 -0.203 -1.299 C24 8ES 15 
8ES C26 C14 C 0 1 Y N N 8.414  11.143 -14.412 -6.879 2.019  -1.495 C26 8ES 16 
8ES C28 C15 C 0 1 Y N N 7.941  11.695 -12.093 -5.522 3.675  -0.684 C28 8ES 17 
8ES O1  O1  O 0 1 N N N 7.373  14.297 -15.829 -6.607 -0.815 -1.849 O1  8ES 18 
8ES C25 C16 C 0 1 Y N N 7.684  12.373 -14.555 -5.805 1.251  -1.140 C25 8ES 19 
8ES S   S1  S 0 1 Y N N 7.262  12.981 -13.007 -4.557 2.287  -0.461 S   8ES 20 
8ES C27 C17 C 0 1 Y N N 8.554  10.731 -12.956 -6.700 3.357  -1.233 C27 8ES 21 
8ES N6  N3  N 0 1 N N N 7.026  12.424 -17.118 -4.630 -0.862 -0.836 N6  8ES 22 
8ES C29 C18 C 0 1 N N N 6.729  13.193 -18.325 -4.497 -2.303 -1.066 C29 8ES 23 
8ES C30 C19 C 0 1 Y N N 5.252  13.049 -18.697 -5.131 -3.054 0.076  C30 8ES 24 
8ES C35 C20 C 0 1 Y N N 4.166  13.472 -17.698 -6.468 -3.402 0.017  C35 8ES 25 
8ES C34 C21 C 0 1 Y N N 2.889  13.345 -18.023 -7.050 -4.090 1.065  C34 8ES 26 
8ES C33 C22 C 0 1 Y N N 2.495  12.767 -19.390 -6.296 -4.431 2.172  C33 8ES 27 
8ES C32 C23 C 0 1 Y N N 3.432  12.402 -20.252 -4.959 -4.083 2.231  C32 8ES 28 
8ES C31 C24 C 0 1 Y N N 4.914  12.548 -19.876 -4.376 -3.400 1.181  C31 8ES 29 
8ES C1  C25 C 0 1 Y N N 6.949  8.149  -17.264 -1.681 1.200  1.285  C1  8ES 30 
8ES C23 C26 C 0 1 Y N N 8.109  10.247 -17.650 -2.477 0.216  -0.790 C23 8ES 31 
8ES C   C27 C 0 1 Y N N 8.097  8.870  -17.676 -1.493 0.903  -0.083 C   8ES 32 
8ES O   O2  O 0 1 N N N 10.420 8.784  -18.586 -0.017 1.116  -1.895 O   8ES 33 
8ES C2  C28 C 0 1 N N N 8.008  6.055  -17.750 0.387  2.244  1.364  C2  8ES 34 
8ES C3  C29 C 0 1 N N N 7.877  4.525  -17.734 1.418  2.984  2.177  C3  8ES 35 
8ES N   N4  N 0 1 N N N 6.919  6.743  -17.300 -0.708 1.870  1.952  N   8ES 36 
8ES C19 C30 C 0 1 Y N N 11.279 6.149  -16.090 2.921  0.412  -1.546 C19 8ES 37 
8ES C18 C31 C 0 1 Y N N 12.302 6.270  -15.256 3.836  -0.621 -1.542 C18 8ES 38 
8ES C9  C32 C 0 1 Y N N 13.939 6.261  -17.114 4.744  0.206  0.534  C9  8ES 39 
8ES C11 C33 C 0 1 Y N N 14.945 6.508  -14.879 5.742  -1.836 -0.490 C11 8ES 40 
8ES C16 C34 C 0 1 Y N N 17.033 5.638  -14.010 6.242  -4.178 -0.668 C16 8ES 41 
8ES C14 C35 C 0 1 Y N N 16.257 7.813  -13.312 8.019  -2.615 -0.276 C14 8ES 42 
8ES C12 C36 C 0 1 Y N N 15.134 7.682  -14.130 7.104  -1.567 -0.284 C12 8ES 43 
8ES N5  N5  N 0 1 Y N N 13.611 9.498  -15.301 6.803  0.930  -0.066 N5  8ES 44 
8ES N4  N6  N 0 1 Y N N 12.719 10.465 -14.939 7.585  1.934  0.146  N4  8ES 45 
8ES N2  N7  N 0 1 Y N N 13.533 9.398  -13.083 8.806  0.224  0.128  N2  8ES 46 
8ES H1  H1  H 0 1 N N N 12.099 10.987 -12.997 9.572  2.061  0.423  H1  8ES 47 
8ES H2  H2  H 0 1 N N N 7.179  2.921  -19.001 1.667  3.669  4.204  H2  8ES 48 
8ES H3  H3  H 0 1 N N N 6.262  4.456  -19.166 -0.015 3.691  3.622  H3  8ES 49 
8ES H4  H4  H 0 1 N N N 7.902  4.308  -19.883 0.759  2.146  4.049  H4  8ES 50 
8ES H5  H5  H 0 1 N N N 10.092 4.860  -18.683 1.742  2.789  -1.556 H5  8ES 51 
8ES H6  H6  H 0 1 N N N 10.708 6.281  -19.594 2.299  3.300  0.055  H6  8ES 52 
8ES H7  H7  H 0 1 N N N 12.937 6.040  -19.139 3.812  1.959  1.320  H7  8ES 53 
8ES H8  H8  H 0 1 N N N 18.075 6.901  -12.621 8.298  -4.723 -0.464 H8  8ES 54 
8ES H9  H9  H 0 1 N N N 15.791 4.608  -15.424 4.274  -3.364 -0.833 H9  8ES 55 
8ES H10 H10 H 0 1 N N N 4.952  8.291  -16.491 -3.013 1.020  2.964  H10 8ES 56 
8ES H11 H11 H 0 1 N N N 5.000  10.773 -16.387 -4.724 -0.184 1.710  H11 8ES 57 
8ES H12 H12 H 0 1 N N N 8.815  10.579 -15.241 -7.776 1.615  -1.940 H12 8ES 58 
8ES H13 H13 H 0 1 N N N 7.910  11.623 -11.016 -5.223 4.678  -0.417 H13 8ES 59 
8ES H14 H14 H 0 1 N N N 9.049  9.833  -12.618 -7.454 4.097  -1.459 H14 8ES 60 
8ES H15 H15 H 0 1 N N N 7.350  12.822 -19.154 -4.996 -2.570 -1.997 H15 8ES 61 
8ES H16 H16 H 0 1 N N N 6.956  14.254 -18.144 -3.441 -2.565 -1.131 H16 8ES 62 
8ES H17 H17 H 0 1 N N N 4.443  13.872 -16.734 -7.058 -3.136 -0.848 H17 8ES 63 
8ES H18 H18 H 0 1 N N N 2.123  13.649 -17.325 -8.094 -4.362 1.019  H18 8ES 64 
8ES H19 H19 H 0 1 N N N 1.452  12.658 -19.649 -6.750 -4.969 2.991  H19 8ES 65 
8ES H20 H20 H 0 1 N N N 3.155  12.003 -21.216 -4.368 -4.353 3.094  H20 8ES 66 
8ES H21 H21 H 0 1 N N N 5.681  12.242 -20.573 -3.331 -3.128 1.227  H21 8ES 67 
8ES H22 H22 H 0 1 N N N 8.988  10.778 -17.985 -2.337 -0.014 -1.836 H22 8ES 68 
8ES H23 H23 H 0 1 N N N 7.234  4.227  -16.892 1.581  3.972  1.744  H23 8ES 69 
8ES H24 H24 H 0 1 N N N 8.875  4.079  -17.609 2.355  2.427  2.171  H24 8ES 70 
8ES H25 H25 H 0 1 N N N 10.271 6.111  -15.705 2.207  0.496  -2.352 H25 8ES 71 
8ES H26 H26 H 0 1 N N N 12.129 6.324  -14.191 3.842  -1.342 -2.346 H26 8ES 72 
8ES H27 H27 H 0 1 N N N 14.945 6.310  -17.503 5.451  0.125  1.345  H27 8ES 73 
8ES H28 H28 H 0 1 N N N 17.768 4.848  -13.964 5.912  -5.196 -0.815 H28 8ES 74 
8ES H29 H29 H 0 1 N N N 16.391 8.708  -12.722 9.069  -2.415 -0.117 H29 8ES 75 
# 
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 
8ES C32 C31 DOUB Y N 1  
8ES C32 C33 SING Y N 2  
8ES C31 C30 SING Y N 3  
8ES C33 C34 DOUB Y N 4  
8ES C4  C3  SING N N 5  
8ES C30 C29 SING N N 6  
8ES C30 C35 DOUB Y N 7  
8ES C6  N1  SING N N 8  
8ES C6  C7  SING N N 9  
8ES O   C5  DOUB N N 10 
8ES C29 N6  SING N N 11 
8ES N1  C5  SING N N 12 
8ES N1  C2  SING N N 13 
8ES C5  C   SING N N 14 
8ES C8  C7  DOUB Y N 15 
8ES C8  C9  SING Y N 16 
8ES C34 C35 SING Y N 17 
8ES C2  C3  SING N N 18 
8ES C2  N   DOUB N N 19 
8ES C   C23 DOUB Y N 20 
8ES C   C1  SING Y N 21 
8ES C23 C22 SING Y N 22 
8ES C7  C19 SING Y N 23 
8ES N   C1  SING N N 24 
8ES C1  C20 DOUB Y N 25 
8ES C22 N6  SING N N 26 
8ES C22 C21 DOUB Y N 27 
8ES N6  C24 SING N N 28 
8ES C9  C10 DOUB Y N 29 
8ES C20 C21 SING Y N 30 
8ES C19 C18 DOUB Y N 31 
8ES C24 O1  DOUB N N 32 
8ES C24 C25 SING N N 33 
8ES C10 C18 SING Y N 34 
8ES C10 C11 SING N N 35 
8ES N5  N4  DOUB Y N 36 
8ES N5  C13 SING Y N 37 
8ES N4  N3  SING Y N 38 
8ES C11 C17 DOUB Y N 39 
8ES C11 C12 SING Y N 40 
8ES C17 C16 SING Y N 41 
8ES C25 C26 DOUB Y N 42 
8ES C25 S   SING Y N 43 
8ES C26 C27 SING Y N 44 
8ES C13 C12 SING N N 45 
8ES C13 N2  DOUB Y N 46 
8ES C12 C14 DOUB Y N 47 
8ES C16 C15 DOUB Y N 48 
8ES N3  N2  SING Y N 49 
8ES C14 C15 SING Y N 50 
8ES S   C28 SING Y N 51 
8ES C27 C28 DOUB Y N 52 
8ES N3  H1  SING N N 53 
8ES C4  H2  SING N N 54 
8ES C4  H3  SING N N 55 
8ES C4  H4  SING N N 56 
8ES C6  H5  SING N N 57 
8ES C6  H6  SING N N 58 
8ES C8  H7  SING N N 59 
8ES C15 H8  SING N N 60 
8ES C17 H9  SING N N 61 
8ES C20 H10 SING N N 62 
8ES C21 H11 SING N N 63 
8ES C26 H12 SING N N 64 
8ES C28 H13 SING N N 65 
8ES C27 H14 SING N N 66 
8ES C29 H15 SING N N 67 
8ES C29 H16 SING N N 68 
8ES C35 H17 SING N N 69 
8ES C34 H18 SING N N 70 
8ES C33 H19 SING N N 71 
8ES C32 H20 SING N N 72 
8ES C31 H21 SING N N 73 
8ES C23 H22 SING N N 74 
8ES C3  H23 SING N N 75 
8ES C3  H24 SING N N 76 
8ES C19 H25 SING N N 77 
8ES C18 H26 SING N N 78 
8ES C9  H27 SING N N 79 
8ES C16 H28 SING N N 80 
8ES C14 H29 SING N N 81 
# 
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 
8ES SMILES           ACDLabs              12.01 "N4(C(c3c(ccc(N(C(=O)c1cccs1)Cc2ccccc2)c3)N=C4CC)=O)Cc7ccc(c6ccccc6c5nnnn5)cc7" 
8ES InChI            InChI                1.03  
"InChI=1S/C36H29N7O2S/c1-2-33-37-31-19-18-27(42(22-24-9-4-3-5-10-24)36(45)32-13-8-20-46-32)21-30(31)35(44)43(33)23-25-14-16-26(17-15-25)28-11-6-7-12-29(28)34-38-40-41-39-34/h3-21H,2,22-23H2,1H3,(H,38,39,40,41)" 
8ES InChIKey         InChI                1.03  KDPHUUTUDFDLBT-UHFFFAOYSA-N 
8ES SMILES_CANONICAL CACTVS               3.385 "CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7sccc7" 
8ES SMILES           CACTVS               3.385 "CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7sccc7" 
8ES SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7cccs7" 
8ES SMILES           "OpenEye OEToolkits" 2.0.6 "CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7cccs7" 
# 
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 
8ES "SYSTEMATIC NAME" ACDLabs              12.01 "N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide"                   
8ES "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-ethyl-4-oxidanylidene-3-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-~{N}-(phenylmethyl)thiophene-2-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 
8ES "Create component" 2017-02-01 RCSB 
8ES "Initial release"  2017-04-05 RCSB 
# 
