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 #