data_G6Y
# 
_chem_comp.id                                    G6Y 
_chem_comp.name                                  
;3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-05-11 
_chem_comp.pdbx_modified_date                    2018-05-18 
_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                        416.472 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G6Y 
_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        6DDP 
_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 
G6Y C4  C1  C 0 1 Y N N -0.584 1.582  6.018  -5.440 -1.069 0.215  C4  G6Y 1  
G6Y C5  C2  C 0 1 Y N N -1.052 1.555  4.707  -4.301 -0.367 -0.179 C5  G6Y 2  
G6Y C6  C3  C 0 1 Y N N -0.118 1.341  3.697  -4.342 0.338  -1.399 C6  G6Y 3  
G6Y N1  N1  N 0 1 Y N N 1.180  1.177  3.981  -5.456 0.307  -2.120 N1  G6Y 4  
G6Y N3  N2  N 0 1 Y N N 0.722  1.407  6.253  -6.510 -1.048 -0.563 N3  G6Y 5  
G6Y CBE C4  C 0 1 N N N -1.168 3.145  7.769  -4.969 -3.274 1.247  CBE G6Y 6  
G6Y CBD C5  C 0 1 N N N -1.436 1.783  7.124  -5.450 -1.845 1.507  CBD G6Y 7  
G6Y C2  C6  C 0 1 Y N N 1.601  1.233  5.253  -6.513 -0.374 -1.704 C2  G6Y 8  
G6Y NAG N3  N 0 1 N N N 2.895  1.081  5.509  -7.655 -0.382 -2.484 NAG G6Y 9  
G6Y NAH N4  N 0 1 N N N -0.551 1.302  2.430  -3.240 1.051  -1.837 NAH G6Y 10 
G6Y CAI C7  C 0 1 N N N -2.449 1.735  4.461  -3.122 -0.363 0.634  CAI G6Y 11 
G6Y CAJ C8  C 0 1 N N N -3.605 1.889  4.374  -2.155 -0.359 1.300  CAJ G6Y 12 
G6Y CAK C9  C 0 1 N N R -5.063 2.122  4.394  -0.944 -0.355 2.136  CAK G6Y 13 
G6Y CBC C10 C 0 1 N N N -5.476 2.931  3.146  -1.272 0.239  3.507  CBC G6Y 14 
G6Y CAL C11 C 0 1 Y N N -5.398 2.864  5.565  0.122  0.477  1.470  CAL G6Y 15 
G6Y CAM C12 C 0 1 Y N N -4.806 4.107  5.858  1.327  -0.098 1.123  CAM G6Y 16 
G6Y CAQ C13 C 0 1 Y N N -6.340 2.350  6.458  -0.112 1.814  1.205  CAQ G6Y 17 
G6Y CAP C14 C 0 1 Y N N -6.684 3.058  7.604  0.865  2.586  0.591  CAP G6Y 18 
G6Y OAX O1  O 0 1 N N N -7.611 2.525  8.460  0.629  3.899  0.332  OAX G6Y 19 
G6Y CAY C15 C 0 1 N N N -7.672 3.216  9.711  1.679  4.633  -0.301 CAY G6Y 20 
G6Y CAO C16 C 0 1 Y N N -6.086 4.290  7.877  2.080  2.018  0.244  CAO G6Y 21 
G6Y CAN C17 C 0 1 Y N N -5.129 4.825  7.026  2.315  0.670  0.507  CAN G6Y 22 
G6Y CAR C18 C 0 1 Y N N -4.551 6.083  7.292  3.611  0.055  0.132  CAR G6Y 23 
G6Y CAS C19 C 0 1 Y N N -3.337 6.444  6.713  3.841  -1.297 0.391  CAS G6Y 24 
G6Y CAT C20 C 0 1 Y N N -2.763 7.698  6.931  5.043  -1.870 0.043  CAT G6Y 25 
G6Y CAU C21 C 0 1 Y N N -3.396 8.627  7.749  6.034  -1.097 -0.569 CAU G6Y 26 
G6Y CAZ C22 C 0 1 N N N -2.816 9.882  7.958  7.323  -1.710 -0.942 CAZ G6Y 27 
G6Y OBB O2  O 0 1 N N N -1.978 10.327 7.138  7.524  -2.887 -0.718 OBB G6Y 28 
G6Y OBA O3  O 0 1 N N N -3.152 10.593 8.941  8.278  -0.964 -1.533 OBA G6Y 29 
G6Y CAV C23 C 0 1 Y N N -4.608 8.275  8.336  5.802  0.257  -0.827 CAV G6Y 30 
G6Y CAW C24 C 0 1 Y N N -5.190 7.024  8.106  4.596  0.826  -0.484 CAW G6Y 31 
G6Y H1  H1  H 0 1 N N N -1.841 3.283  8.628  -5.632 -3.756 0.528  H1  G6Y 32 
G6Y H2  H2  H 0 1 N N N -0.123 3.190  8.111  -3.955 -3.249 0.846  H2  G6Y 33 
G6Y H3  H3  H 0 1 N N N -1.347 3.941  7.032  -4.976 -3.836 2.181  H3  G6Y 34 
G6Y H4  H4  H 0 1 N N N -2.482 1.742  6.787  -4.787 -1.364 2.225  H4  G6Y 35 
G6Y H5  H5  H 0 1 N N N -1.259 0.990  7.866  -6.463 -1.871 1.908  H5  G6Y 36 
G6Y H6  H6  H 0 1 N N N 3.390  0.938  4.652  -7.674 0.106  -3.322 H6  G6Y 37 
G6Y H7  H7  H 0 1 N N N 3.244  1.901  5.963  -8.438 -0.876 -2.194 H7  G6Y 38 
G6Y H8  H8  H 0 1 N N N 0.223  1.142  1.817  -3.278 1.534  -2.677 H8  G6Y 39 
G6Y H9  H9  H 0 1 N N N -1.216 0.562  2.328  -2.430 1.068  -1.303 H9  G6Y 40 
G6Y H10 H10 H 0 1 N N N -5.593 1.158  4.384  -0.583 -1.376 2.259  H10 G6Y 41 
G6Y H11 H11 H 0 1 N N N -6.562 3.103  3.163  -1.632 1.260  3.384  H11 G6Y 42 
G6Y H12 H12 H 0 1 N N N -4.951 3.898  3.146  -2.043 -0.363 3.988  H12 G6Y 43 
G6Y H13 H13 H 0 1 N N N -5.208 2.368  2.239  -0.375 0.242  4.126  H13 G6Y 44 
G6Y H14 H14 H 0 1 N N N -4.085 4.521  5.169  1.506  -1.143 1.329  H14 G6Y 45 
G6Y H15 H15 H 0 1 N N N -6.805 1.396  6.257  -1.059 2.258  1.475  H15 G6Y 46 
G6Y H16 H16 H 0 1 N N N -8.430 2.745  10.354 2.568  4.614  0.330  H16 G6Y 47 
G6Y H17 H17 H 0 1 N N N -6.691 3.167  10.205 1.909  4.181  -1.266 H17 G6Y 48 
G6Y H18 H18 H 0 1 N N N -7.942 4.268  9.536  1.362  5.665  -0.451 H18 G6Y 49 
G6Y H19 H19 H 0 1 N N N -6.373 4.835  8.764  2.841  2.618  -0.233 H19 G6Y 50 
G6Y H20 H20 H 0 1 N N N -2.826 5.735  6.078  3.075  -1.894 0.864  H20 G6Y 51 
G6Y H21 H21 H 0 1 N N N -1.823 7.948  6.462  5.221  -2.916 0.244  H21 G6Y 52 
G6Y H22 H22 H 0 1 N N N -2.685 11.419 8.909  9.106  -1.410 -1.759 H22 G6Y 53 
G6Y H23 H23 H 0 1 N N N -5.109 8.981  8.982  6.566  0.855  -1.300 H23 G6Y 54 
G6Y H24 H24 H 0 1 N N N -6.140 6.783  8.560  4.415  1.871  -0.688 H24 G6Y 55 
# 
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 
G6Y NAH C6  SING N N 1  
G6Y CBC CAK SING N N 2  
G6Y C6  N1  DOUB Y N 3  
G6Y C6  C5  SING Y N 4  
G6Y N1  C2  SING Y N 5  
G6Y CAJ CAK SING N N 6  
G6Y CAJ CAI TRIP N N 7  
G6Y CAK CAL SING N N 8  
G6Y CAI C5  SING N N 9  
G6Y C5  C4  DOUB Y N 10 
G6Y C2  NAG SING N N 11 
G6Y C2  N3  DOUB Y N 12 
G6Y CAL CAM DOUB Y N 13 
G6Y CAL CAQ SING Y N 14 
G6Y CAM CAN SING Y N 15 
G6Y C4  N3  SING Y N 16 
G6Y C4  CBD SING N N 17 
G6Y CAQ CAP DOUB Y N 18 
G6Y CAS CAT DOUB Y N 19 
G6Y CAS CAR SING Y N 20 
G6Y CAT CAU SING Y N 21 
G6Y CAN CAR SING N N 22 
G6Y CAN CAO DOUB Y N 23 
G6Y CBD CBE SING N N 24 
G6Y OBB CAZ DOUB N N 25 
G6Y CAR CAW DOUB Y N 26 
G6Y CAP CAO SING Y N 27 
G6Y CAP OAX SING N N 28 
G6Y CAU CAZ SING N N 29 
G6Y CAU CAV DOUB Y N 30 
G6Y CAZ OBA SING N N 31 
G6Y CAW CAV SING Y N 32 
G6Y OAX CAY SING N N 33 
G6Y CBE H1  SING N N 34 
G6Y CBE H2  SING N N 35 
G6Y CBE H3  SING N N 36 
G6Y CBD H4  SING N N 37 
G6Y CBD H5  SING N N 38 
G6Y NAG H6  SING N N 39 
G6Y NAG H7  SING N N 40 
G6Y NAH H8  SING N N 41 
G6Y NAH H9  SING N N 42 
G6Y CAK H10 SING N N 43 
G6Y CBC H11 SING N N 44 
G6Y CBC H12 SING N N 45 
G6Y CBC H13 SING N N 46 
G6Y CAM H14 SING N N 47 
G6Y CAQ H15 SING N N 48 
G6Y CAY H16 SING N N 49 
G6Y CAY H17 SING N N 50 
G6Y CAY H18 SING N N 51 
G6Y CAO H19 SING N N 52 
G6Y CAS H20 SING N N 53 
G6Y CAT H21 SING N N 54 
G6Y OBA H22 SING N N 55 
G6Y CAV H23 SING N N 56 
G6Y CAW H24 SING N N 57 
# 
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 
G6Y SMILES           ACDLabs              12.01 "c1(nc(nc(c1C#CC(c2cc(cc(c2)OC)c3ccc(cc3)C(O)=O)C)N)N)CC"                                                                                                                      
G6Y InChI            InChI                1.03  "InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1" 
G6Y InChIKey         InChI                1.03  OKJCHFXBCVXSIZ-AWEZNQCLSA-N                                                                                                                                                    
G6Y SMILES_CANONICAL CACTVS               3.385 "CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)c3ccc(cc3)C(O)=O"                                                                                                                    
G6Y SMILES           CACTVS               3.385 "CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3ccc(cc3)C(O)=O"                                                                                                                     
G6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3ccc(cc3)C(=O)O"                                                                                                                  
G6Y SMILES           "OpenEye OEToolkits" 2.0.6 "CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccc(cc3)C(=O)O"                                                                                                                      
# 
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 
G6Y "SYSTEMATIC NAME" ACDLabs              12.01 
;3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid
;
G6Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[3-[(2~{R})-4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]but-3-yn-2-yl]-5-methoxy-phenyl]benzoic 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 
G6Y "Create component" 2018-05-11 RCSB 
G6Y "Initial release"  2018-05-23 RCSB 
# 
