data_LX0 # _chem_comp.id LX0 _chem_comp.name "4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2-yl)-L-phenylalanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 428.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LX0 _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 3HF6 _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 LX0 O3 O3 O 0 1 N N N 15.766 5.828 19.385 -8.392 -3.178 -0.268 O3 LX0 1 LX0 C1 C1 C 0 1 N N N 15.243 5.158 18.463 -8.384 -1.836 -0.247 C1 LX0 2 LX0 O2 O2 O 0 1 N N N 15.465 5.389 17.253 -9.417 -1.227 -0.101 O2 LX0 3 LX0 C4 C4 C 0 1 N N S 14.297 4.046 18.817 -7.085 -1.087 -0.406 C4 LX0 4 LX0 N5 N5 N 0 1 N N N 14.420 3.706 20.228 -7.364 0.293 -0.825 N5 LX0 5 LX0 C6 C6 C 0 1 N N N 12.889 4.566 18.540 -6.337 -1.074 0.929 C6 LX0 6 LX0 C7 C7 C 0 1 Y N N 11.800 3.537 18.753 -4.986 -0.435 0.741 C7 LX0 7 LX0 C12 C12 C 0 1 Y N N 10.856 3.737 19.767 -4.841 0.931 0.910 C12 LX0 8 LX0 C11 C11 C 0 1 Y N N 9.839 2.803 19.961 -3.605 1.522 0.739 C11 LX0 9 LX0 C10 C10 C 0 1 Y N N 9.760 1.667 19.148 -2.503 0.741 0.396 C10 LX0 10 LX0 C9 C9 C 0 1 Y N N 10.696 1.478 18.129 -2.655 -0.635 0.228 C9 LX0 11 LX0 C8 C8 C 0 1 Y N N 11.711 2.415 17.933 -3.894 -1.216 0.407 C8 LX0 12 LX0 C13 C13 C 0 1 Y N N 8.660 0.683 19.347 -1.173 1.370 0.211 C13 LX0 13 LX0 N18 N18 N 0 1 Y N N 7.695 0.928 20.264 -0.123 0.623 -0.116 N18 LX0 14 LX0 C17 C17 C 0 1 Y N N 6.677 0.052 20.435 1.069 1.188 -0.282 C17 LX0 15 LX0 N16 N16 N 0 1 Y N N 6.616 -1.069 19.678 1.211 2.499 -0.120 N16 LX0 16 LX0 C15 C15 C 0 1 Y N N 7.579 -1.314 18.753 0.162 3.247 0.206 C15 LX0 17 LX0 N19 N19 N 0 1 N N N 7.543 -2.435 17.993 0.310 4.609 0.373 N19 LX0 18 LX0 N14 N14 N 0 1 Y N N 8.591 -0.434 18.589 -1.032 2.683 0.367 N14 LX0 19 LX0 N20 N20 N 0 1 N N N 5.714 0.300 21.359 2.159 0.412 -0.621 N20 LX0 20 LX0 C21 C21 C 0 1 N N R 5.630 1.568 22.079 3.472 1.034 -0.804 C21 LX0 21 LX0 C22 C22 C 0 1 N N N 4.705 1.381 23.287 3.590 1.566 -2.234 C22 LX0 22 LX0 C23 C23 C 0 1 Y N N 5.168 2.703 21.222 4.551 0.012 -0.557 C23 LX0 23 LX0 C28 C28 C 0 1 Y N N 4.755 2.488 19.899 4.385 -1.289 -1.028 C28 LX0 24 LX0 C27 C27 C 0 1 Y N N 4.323 3.519 19.065 5.340 -2.237 -0.822 C27 LX0 25 LX0 C26 C26 C 0 1 Y N N 4.294 4.819 19.554 6.513 -1.902 -0.125 C26 LX0 26 LX0 C32 C32 C 0 1 Y N N 3.871 5.884 18.763 7.522 -2.853 0.106 C32 LX0 27 LX0 C31 C31 C 0 1 Y N N 3.861 7.170 19.302 8.645 -2.492 0.784 C31 LX0 28 LX0 C30 C30 C 0 1 Y N N 4.273 7.403 20.622 8.811 -1.191 1.255 C30 LX0 29 LX0 C29 C29 C 0 1 Y N N 4.708 6.366 21.449 7.856 -0.243 1.050 C29 LX0 30 LX0 C25 C25 C 0 1 Y N N 4.733 5.068 20.955 6.683 -0.578 0.353 C25 LX0 31 LX0 C24 C24 C 0 1 Y N N 5.161 4.000 21.742 5.677 0.374 0.117 C24 LX0 32 LX0 HO3 HO3 H 0 1 N N N 16.325 6.499 19.011 -9.249 -3.613 -0.162 HO3 LX0 33 LX0 H4 H4 H 0 1 N N N 14.519 3.143 18.229 -6.472 -1.580 -1.161 H4 LX0 34 LX0 HN5 HN5 H 0 1 N N N 14.448 2.712 20.331 -7.800 0.313 -1.735 HN5 LX0 35 LX0 HN5A HN5A H 0 0 N N N 15.262 4.103 20.594 -7.931 0.771 -0.141 HN5A LX0 36 LX0 H6 H6 H 0 1 N N N 12.698 5.409 19.221 -6.910 -0.505 1.661 H6 LX0 37 LX0 H6A H6A H 0 1 N N N 12.856 4.853 17.479 -6.209 -2.097 1.283 H6A LX0 38 LX0 H12 H12 H 0 1 N N N 10.915 4.612 20.397 -5.695 1.535 1.175 H12 LX0 39 LX0 H11 H11 H 0 1 N N N 9.109 2.957 20.742 -3.493 2.588 0.870 H11 LX0 40 LX0 H9 H9 H 0 1 N N N 10.634 0.607 17.493 -1.805 -1.245 -0.038 H9 LX0 41 LX0 H8 H8 H 0 1 N N N 12.431 2.269 17.141 -4.013 -2.282 0.280 H8 LX0 42 LX0 HN19 HN19 H 0 0 N N N 7.534 -2.182 17.026 1.180 5.020 0.252 HN19 LX0 43 LX0 HN1A HN1A H 0 0 N N N 8.350 -2.993 18.184 -0.456 5.154 0.612 HN1A LX0 44 LX0 HN20 HN20 H 0 0 N N N 4.847 0.216 20.868 2.055 -0.545 -0.738 HN20 LX0 45 LX0 H21 H21 H 0 1 N N N 6.643 1.842 22.408 3.585 1.858 -0.100 H21 LX0 46 LX0 H22 H22 H 0 1 N N N 5.307 1.336 24.207 3.478 0.742 -2.938 H22 LX0 47 LX0 H22A H22A H 0 0 N N N 4.006 2.228 23.348 2.810 2.305 -2.412 H22A LX0 48 LX0 H22B H22B H 0 0 N N N 4.139 0.445 23.174 4.568 2.029 -2.370 H22B LX0 49 LX0 H28 H28 H 0 1 N N N 4.772 1.481 19.509 3.484 -1.550 -1.563 H28 LX0 50 LX0 H27 H27 H 0 1 N N N 4.015 3.309 18.051 5.196 -3.241 -1.192 H27 LX0 51 LX0 H32 H32 H 0 1 N N N 3.554 5.716 17.744 7.406 -3.865 -0.253 H32 LX0 52 LX0 H31 H31 H 0 1 N N N 3.531 7.999 18.694 9.418 -3.224 0.961 H31 LX0 53 LX0 H30 H30 H 0 1 N N N 4.253 8.411 21.009 9.712 -0.930 1.791 H30 LX0 54 LX0 H29 H29 H 0 1 N N N 5.022 6.571 22.462 7.999 0.761 1.421 H29 LX0 55 LX0 H24 H24 H 0 1 N N N 5.488 4.175 22.756 5.795 1.387 0.472 H24 LX0 56 # 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 LX0 C1 O3 SING N N 1 LX0 O3 HO3 SING N N 2 LX0 O2 C1 DOUB N N 3 LX0 C1 C4 SING N N 4 LX0 C6 C4 SING N N 5 LX0 C4 N5 SING N N 6 LX0 C4 H4 SING N N 7 LX0 N5 HN5 SING N N 8 LX0 N5 HN5A SING N N 9 LX0 C6 C7 SING N N 10 LX0 C6 H6 SING N N 11 LX0 C6 H6A SING N N 12 LX0 C8 C7 DOUB Y N 13 LX0 C7 C12 SING Y N 14 LX0 C12 C11 DOUB Y N 15 LX0 C12 H12 SING N N 16 LX0 C10 C11 SING Y N 17 LX0 C11 H11 SING N N 18 LX0 C9 C10 DOUB Y N 19 LX0 C10 C13 SING Y N 20 LX0 C8 C9 SING Y N 21 LX0 C9 H9 SING N N 22 LX0 C8 H8 SING N N 23 LX0 N14 C13 DOUB Y N 24 LX0 C13 N18 SING Y N 25 LX0 N18 C17 DOUB Y N 26 LX0 N16 C17 SING Y N 27 LX0 C17 N20 SING N N 28 LX0 C15 N16 DOUB Y N 29 LX0 N19 C15 SING N N 30 LX0 N14 C15 SING Y N 31 LX0 N19 HN19 SING N N 32 LX0 N19 HN1A SING N N 33 LX0 N20 C21 SING N N 34 LX0 N20 HN20 SING N N 35 LX0 C23 C21 SING N N 36 LX0 C21 C22 SING N N 37 LX0 C21 H21 SING N N 38 LX0 C22 H22 SING N N 39 LX0 C22 H22A SING N N 40 LX0 C22 H22B SING N N 41 LX0 C28 C23 DOUB Y N 42 LX0 C23 C24 SING Y N 43 LX0 C27 C28 SING Y N 44 LX0 C28 H28 SING N N 45 LX0 C27 C26 DOUB Y N 46 LX0 C27 H27 SING N N 47 LX0 C32 C26 SING Y N 48 LX0 C26 C25 SING Y N 49 LX0 C32 C31 DOUB Y N 50 LX0 C32 H32 SING N N 51 LX0 C31 C30 SING Y N 52 LX0 C31 H31 SING N N 53 LX0 C30 C29 DOUB Y N 54 LX0 C30 H30 SING N N 55 LX0 C25 C29 SING Y N 56 LX0 C29 H29 SING N N 57 LX0 C25 C24 DOUB Y N 58 LX0 C24 H24 SING N N 59 # 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 LX0 SMILES ACDLabs 10.04 "O=C(O)C(N)Cc4ccc(c1nc(nc(n1)NC(c3cc2ccccc2cc3)C)N)cc4" LX0 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](Nc1nc(N)nc(n1)c2ccc(C[C@H](N)C(O)=O)cc2)c3ccc4ccccc4c3" LX0 SMILES CACTVS 3.341 "C[CH](Nc1nc(N)nc(n1)c2ccc(C[CH](N)C(O)=O)cc2)c3ccc4ccccc4c3" LX0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](c1ccc2ccccc2c1)Nc3nc(nc(n3)N)c4ccc(cc4)C[C@@H](C(=O)O)N" LX0 SMILES "OpenEye OEToolkits" 1.5.0 "CC(c1ccc2ccccc2c1)Nc3nc(nc(n3)N)c4ccc(cc4)CC(C(=O)O)N" LX0 InChI InChI 1.03 "InChI=1S/C24H24N6O2/c1-14(18-11-10-16-4-2-3-5-19(16)13-18)27-24-29-21(28-23(26)30-24)17-8-6-15(7-9-17)12-20(25)22(31)32/h2-11,13-14,20H,12,25H2,1H3,(H,31,32)(H3,26,27,28,29,30)/t14-,20+/m1/s1" LX0 InChIKey InChI 1.03 UXYOCRLZKBFANG-VLIAUNLRSA-N # 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 LX0 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2-yl)-L-phenylalanine" LX0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic 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 LX0 "Create component" 2009-05-13 RCSB LX0 "Modify aromatic_flag" 2011-06-04 RCSB LX0 "Modify descriptor" 2011-06-04 RCSB #