data_3YU
# 
_chem_comp.id                                    3YU 
_chem_comp.name                                  "(2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H23 Cl N10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-12-10 
_chem_comp.pdbx_modified_date                    2015-02-13 
_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                        551.002 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3YU 
_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        4X6P 
_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 
3YU N14 N1  N  0 1 Y N N 10.464 18.392 -38.812 -3.444  0.118  0.054  N14 3YU 1  
3YU C13 C1  C  0 1 Y N N 9.658  17.495 -39.492 -4.275  -0.944 0.056  C13 3YU 2  
3YU C18 C2  C  0 1 Y N N 6.405  15.514 -37.545 -8.525  -0.832 0.228  C18 3YU 3  
3YU C17 C3  C  0 1 Y N N 6.977  14.982 -38.717 -7.793  0.371  0.235  C17 3YU 4  
3YU C16 C4  C  0 1 Y N N 8.067  15.587 -39.337 -6.404  0.330  0.179  C16 3YU 5  
3YU C15 C5  C  0 1 Y N N 8.623  16.733 -38.768 -5.756  -0.895 0.117  C15 3YU 6  
3YU C19 C6  C  0 1 Y N N 6.997  16.638 -36.970 -7.853  -2.059 0.170  C19 3YU 7  
3YU C20 C7  C  0 1 Y N N 8.089  17.233 -37.575 -6.493  -2.087 0.110  C20 3YU 8  
3YU C21 C8  C  0 1 Y N N 19.743 16.860 -40.928 7.396   -1.280 0.216  C21 3YU 9  
3YU C22 C9  C  0 1 Y N N 20.577 17.309 -39.913 7.253   -2.615 -0.110 C22 3YU 10 
3YU C23 C10 C  0 1 Y N N 20.063 18.134 -38.933 5.992   -3.171 -0.255 C23 3YU 11 
3YU C24 C11 C  0 1 Y N N 18.734 18.505 -38.930 4.865   -2.396 -0.076 C24 3YU 12 
3YU C12 C12 C  0 1 Y N N 10.051 17.442 -40.795 -3.511  -2.066 -0.008 C12 3YU 13 
3YU C33 C13 C  0 1 Y N N 17.847 16.860 -43.398 7.221   1.774  0.141  C33 3YU 14 
3YU N1  N2  N  0 1 N N N 13.724 19.449 -39.549 0.205   -0.254 -0.224 N1  3YU 15 
3YU C2  C14 C  0 1 N N S 12.348 19.915 -39.376 -0.987  0.576  -0.032 C2  3YU 16 
3YU C3  C15 C  0 1 Y N N 11.314 18.876 -39.703 -2.211  -0.303 -0.008 C3  3YU 17 
3YU C4  C16 C  0 1 N N N 12.095 21.227 -40.144 -1.101  1.579  -1.181 C4  3YU 18 
3YU C5  C17 C  0 1 Y N N 10.759 21.864 -39.835 0.062   2.535  -1.131 C5  3YU 19 
3YU C6  C18 C  0 1 Y N N 10.038 22.501 -40.837 -0.036  3.705  -0.400 C6  3YU 20 
3YU C7  C19 C  0 1 Y N N 8.817  23.092 -40.559 1.032   4.582  -0.354 C7  3YU 21 
3YU C8  C20 C  0 1 Y N N 8.302  23.067 -39.277 2.197   4.290  -1.038 C8  3YU 22 
3YU C9  C21 C  0 1 Y N N 9.004  22.440 -38.272 2.295   3.120  -1.768 C9  3YU 23 
3YU C10 C22 C  0 1 Y N N 10.224 21.843 -38.547 1.229   2.241  -1.811 C10 3YU 24 
3YU N11 N3  N  0 1 Y N N 11.085 18.328 -40.918 -2.209  -1.653 -0.048 N11 3YU 25 
3YU C25 C23 C  0 1 Y N N 17.877 18.038 -39.934 4.994   -1.044 0.255  C25 3YU 26 
3YU C26 C24 C  0 1 Y N N 18.390 17.194 -40.940 6.275   -0.487 0.406  C26 3YU 27 
3YU N27 N4  N  0 1 Y N N 17.599 16.856 -42.078 6.418   0.865  0.736  N27 3YU 28 
3YU CL1 CL1 CL 0 0 N N N 21.117 18.752 -37.690 5.830   -4.850 -0.666 CL1 3YU 29 
3YU C29 C25 C  0 1 N N N 16.473 18.475 -39.862 3.798   -0.212 0.448  C29 3YU 30 
3YU C30 C26 C  0 1 N N N 15.665 18.219 -38.835 2.596   -0.647 0.015  C30 3YU 31 
3YU C31 C27 C  0 1 N N N 14.251 18.612 -38.631 1.406   0.181  0.207  C31 3YU 32 
3YU O32 O1  O  0 1 N N N 13.570 18.155 -37.711 1.499   1.263  0.757  O32 3YU 33 
3YU N34 N5  N  0 1 Y N N 16.829 16.369 -44.048 7.051   2.910  0.765  N34 3YU 34 
3YU N35 N6  N  0 1 Y N N 15.928 16.019 -43.095 6.195   2.781  1.714  N35 3YU 35 
3YU N36 N7  N  0 1 Y N N 16.377 16.291 -41.908 5.758   1.569  1.759  N36 3YU 36 
3YU N37 N8  N  0 1 Y N N 6.256  13.879 -39.036 -8.708  1.391  0.302  N37 3YU 37 
3YU N38 N9  N  0 1 Y N N 5.225  13.676 -38.161 -9.997  0.851  0.337  N38 3YU 38 
3YU C39 C28 C  0 1 Y N N 5.259  14.641 -37.241 -9.937  -0.454 0.296  C39 3YU 39 
3YU N40 N10 N  0 1 N N N 4.345  14.723 -36.255 -11.026 -1.330 0.317  N40 3YU 40 
3YU H52 H2  H  0 1 N N N 8.477  15.174 -40.247 -5.833  1.247  0.184  H52 3YU 41 
3YU H53 H3  H  0 1 N N N 6.602  17.045 -36.051 -8.413  -2.982 0.169  H53 3YU 42 
3YU H54 H4  H  0 1 N N N 8.539  18.102 -37.117 -5.978  -3.035 0.061  H54 3YU 43 
3YU H55 H5  H  0 1 N N N 20.148 16.244 -41.718 8.382   -0.854 0.328  H55 3YU 44 
3YU H56 H6  H  0 1 N N N 21.616 17.016 -39.890 8.130   -3.229 -0.253 H56 3YU 45 
3YU H57 H7  H  0 1 N N N 18.355 19.154 -38.155 3.884   -2.834 -0.190 H57 3YU 46 
3YU H51 H8  H  0 1 N N N 9.630  16.824 -41.575 -3.865  -3.086 -0.024 H51 3YU 47 
3YU H60 H9  H  0 1 N N N 18.758 17.218 -43.855 7.884   1.595  -0.693 H60 3YU 48 
3YU H41 H10 H  0 1 N N N 14.266 19.746 -40.335 0.131   -1.116 -0.662 H41 3YU 49 
3YU H42 H11 H  0 1 N N N 12.222 20.157 -38.310 -0.907  1.113  0.913  H42 3YU 50 
3YU H43 H12 H  0 1 N N N 12.136 21.012 -41.222 -1.092  1.045  -2.132 H43 3YU 51 
3YU H44 H13 H  0 1 N N N 12.889 21.941 -39.882 -2.033  2.136  -1.086 H44 3YU 52 
3YU H45 H14 H  0 1 N N N 10.433 22.536 -41.842 -0.946  3.933  0.134  H45 3YU 53 
3YU H46 H15 H  0 1 N N N 8.263  23.576 -41.350 0.955   5.496  0.217  H46 3YU 54 
3YU H47 H16 H  0 1 N N N 7.353  23.537 -39.064 3.030   4.976  -1.002 H47 3YU 55 
3YU H48 H17 H  0 1 N N N 8.604  22.413 -37.269 3.205   2.892  -2.302 H48 3YU 56 
3YU H49 H18 H  0 1 N N N 10.768 21.354 -37.753 1.307   1.325  -2.378 H49 3YU 57 
3YU H50 H19 H  0 1 N N N 11.585 18.535 -41.759 -1.427  -2.225 -0.097 H50 3YU 58 
3YU H58 H20 H  0 1 N N N 16.074 19.038 -40.693 3.881   0.748  0.935  H58 3YU 59 
3YU H59 H21 H  0 1 N N N 16.104 17.641 -38.035 2.513   -1.607 -0.472 H59 3YU 60 
3YU H61 H22 H  0 1 N N N 6.454  13.286 -39.816 -8.494  2.337  0.323  H61 3YU 61 
3YU H63 H23 H  0 1 N N N 3.689  13.974 -36.345 -10.877 -2.289 0.287  H63 3YU 62 
3YU H62 H24 H  0 1 N N N 4.804  14.659 -35.369 -11.929 -0.981 0.363  H62 3YU 63 
# 
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 
3YU N34 C33 DOUB Y N 1  
3YU N34 N35 SING Y N 2  
3YU C33 N27 SING Y N 3  
3YU N35 N36 DOUB Y N 4  
3YU N27 N36 SING Y N 5  
3YU N27 C26 SING N N 6  
3YU C26 C21 DOUB Y N 7  
3YU C26 C25 SING Y N 8  
3YU C21 C22 SING Y N 9  
3YU N11 C12 SING Y N 10 
3YU N11 C3  SING Y N 11 
3YU C6  C7  DOUB Y N 12 
3YU C6  C5  SING Y N 13 
3YU C12 C13 DOUB Y N 14 
3YU C7  C8  SING Y N 15 
3YU C4  C5  SING N N 16 
3YU C4  C2  SING N N 17 
3YU C25 C29 SING N N 18 
3YU C25 C24 DOUB Y N 19 
3YU C22 C23 DOUB Y N 20 
3YU C29 C30 DOUB N E 21 
3YU C5  C10 DOUB Y N 22 
3YU C3  C2  SING N N 23 
3YU C3  N14 DOUB Y N 24 
3YU N1  C2  SING N N 25 
3YU N1  C31 SING N N 26 
3YU C13 N14 SING Y N 27 
3YU C13 C15 SING N N 28 
3YU C16 C15 DOUB Y N 29 
3YU C16 C17 SING Y N 30 
3YU C8  C9  DOUB Y N 31 
3YU N37 C17 SING Y N 32 
3YU N37 N38 SING Y N 33 
3YU C23 C24 SING Y N 34 
3YU C23 CL1 SING N N 35 
3YU C30 C31 SING N N 36 
3YU C15 C20 SING Y N 37 
3YU C17 C18 DOUB Y N 38 
3YU C31 O32 DOUB N N 39 
3YU C10 C9  SING Y N 40 
3YU N38 C39 DOUB Y N 41 
3YU C20 C19 DOUB Y N 42 
3YU C18 C39 SING Y N 43 
3YU C18 C19 SING Y N 44 
3YU C39 N40 SING N N 45 
3YU C16 H52 SING N N 46 
3YU C19 H53 SING N N 47 
3YU C20 H54 SING N N 48 
3YU C21 H55 SING N N 49 
3YU C22 H56 SING N N 50 
3YU C24 H57 SING N N 51 
3YU C12 H51 SING N N 52 
3YU C33 H60 SING N N 53 
3YU N1  H41 SING N N 54 
3YU C2  H42 SING N N 55 
3YU C4  H43 SING N N 56 
3YU C4  H44 SING N N 57 
3YU C6  H45 SING N N 58 
3YU C7  H46 SING N N 59 
3YU C8  H47 SING N N 60 
3YU C9  H48 SING N N 61 
3YU C10 H49 SING N N 62 
3YU N11 H50 SING N N 63 
3YU C29 H58 SING N N 64 
3YU C30 H59 SING N N 65 
3YU N37 H61 SING N N 66 
3YU N40 H63 SING N N 67 
3YU N40 H62 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 
3YU SMILES           ACDLabs              12.01 "Clc2cc(c(n1nnnc1)cc2)\C=C\C(=O)NC(c5nc(c3ccc4c(c3)nnc4N)cn5)Cc6ccccc6" 
3YU InChI            InChI                1.03  
"InChI=1S/C28H23ClN10O/c29-20-8-10-25(39-16-32-37-38-39)19(13-20)7-11-26(40)33-23(12-17-4-2-1-3-5-17)28-31-15-24(34-28)18-6-9-21-22(14-18)35-36-27(21)30/h1-11,13-16,23H,12H2,(H,31,34)(H,33,40)(H3,30,35,36)/b11-7+/t23-/m0/s1" 
3YU InChIKey         InChI                1.03  SSIRUUYXDLDNRC-BVRWQAIYSA-N 
3YU SMILES_CANONICAL CACTVS               3.385 "Nc1n[nH]c2cc(ccc12)c3c[nH]c(n3)[C@H](Cc4ccccc4)NC(=O)/C=C/c5cc(Cl)ccc5n6cnnn6" 
3YU SMILES           CACTVS               3.385 "Nc1n[nH]c2cc(ccc12)c3c[nH]c(n3)[CH](Cc4ccccc4)NC(=O)C=Cc5cc(Cl)ccc5n6cnnn6" 
3YU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C[C@@H](c2[nH]cc(n2)c3ccc4c(c3)[nH]nc4N)NC(=O)/C=C/c5cc(ccc5n6cnnn6)Cl" 
3YU SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CC(c2[nH]cc(n2)c3ccc4c(c3)[nH]nc4N)NC(=O)C=Cc5cc(ccc5n6cnnn6)Cl" 
# 
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 
3YU "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide"          
3YU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(E)-N-[(1S)-1-[4-(3-azanyl-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenyl-ethyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3YU "Create component" 2014-12-10 RCSB 
3YU "Initial release"  2015-02-18 RCSB 
# 
