data_DXY # _chem_comp.id DXY _chem_comp.name "N-({4-[(1S)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-20 _chem_comp.pdbx_modified_date 2013-07-26 _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 477.534 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DXY _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 3F4P _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 DXY OE1 OE1 O 0 1 N N N 0.158 72.798 89.676 8.065 -3.380 -0.932 OE1 DXY 1 DXY CD CD C 0 1 N N N 1.137 72.207 89.118 7.938 -2.061 -1.146 CD DXY 2 DXY OE2 OE2 O 0 1 N N N 1.481 72.363 87.917 8.548 -1.533 -2.047 OE2 DXY 3 DXY CG CG C 0 1 N N N 2.014 71.203 89.956 7.036 -1.237 -0.263 CG DXY 4 DXY CB CB C 0 1 N N N 3.064 71.940 90.822 7.073 0.223 -0.718 CB DXY 5 DXY CA CA C 0 1 N N S 3.676 71.116 91.985 6.157 1.059 0.178 CA DXY 6 DXY C C C 0 1 N N N 3.821 72.066 93.176 6.286 2.515 -0.190 C DXY 7 DXY OXT OXT O 0 1 N N N 2.963 72.044 94.070 7.477 3.127 -0.098 OXT DXY 8 DXY O O O 0 1 N N N 4.790 72.846 93.142 5.317 3.131 -0.568 O DXY 9 DXY N N N 0 1 N N N 2.924 69.883 92.304 4.768 0.630 -0.006 N DXY 10 DXY CAY CAY C 0 1 N N N 3.549 68.709 92.429 3.866 0.825 0.976 CAY DXY 11 DXY OAF OAF O 0 1 N N N 4.754 68.577 92.238 4.205 1.357 2.015 OAF DXY 12 DXY CBB CBB C 0 1 Y N N 2.640 67.546 92.712 2.465 0.392 0.789 CBB DXY 13 DXY CAK CAK C 0 1 Y N N 3.009 66.210 92.870 2.074 -0.225 -0.400 CAK DXY 14 DXY CAM CAM C 0 1 Y N N 2.064 65.215 93.121 0.765 -0.627 -0.568 CAM DXY 15 DXY CAJ CAJ C 0 1 Y N N 1.328 67.873 92.837 1.528 0.593 1.804 CAJ DXY 16 DXY CAL CAL C 0 1 Y N N 0.389 66.897 93.084 0.222 0.186 1.624 CAL DXY 17 DXY CBC CBC C 0 1 Y N N 0.721 65.559 93.234 -0.160 -0.420 0.440 CBC DXY 18 DXY CBG CBG C 0 1 N N S -0.508 64.631 93.482 -1.588 -0.861 0.250 CBG DXY 19 DXY SAV SAV S 0 1 N N N -0.754 63.438 92.095 -2.022 -2.070 1.531 SAV DXY 20 DXY CAA CAA C 0 1 N N N 0.803 63.283 91.215 -0.965 -3.489 1.129 CAA DXY 21 DXY CAQ CAQ C 0 1 N N N -0.646 63.985 94.888 -2.515 0.351 0.358 CAQ DXY 22 DXY CAN CAN C 0 1 N N N -0.351 64.932 96.042 -3.947 -0.071 0.024 CAN DXY 23 DXY CAP CAP C 0 1 N N N -1.252 64.875 97.324 -4.852 1.163 0.006 CAP DXY 24 DXY CBD CBD C 0 1 N N N -0.436 65.582 98.377 -6.262 0.747 -0.323 CBD DXY 25 DXY CBE CBE C 0 1 N N N 0.341 64.882 99.291 -6.669 0.595 -1.653 CBE DXY 26 DXY OAG OAG O 0 1 N N N 0.358 63.656 99.336 -5.886 0.797 -2.568 OAG DXY 27 DXY NAU NAU N 0 1 N N N 1.097 65.536 100.194 -7.940 0.221 -1.906 NAU DXY 28 DXY CAZ CAZ C 0 1 N N N 1.144 66.914 100.211 -8.805 -0.002 -0.880 CAZ DXY 29 DXY NAB NAB N 0 1 N N N 1.920 67.479 101.101 -10.091 -0.380 -1.157 NAB DXY 30 DXY NAS NAS N 0 1 N N N 0.409 67.613 99.327 -8.430 0.138 0.374 NAS DXY 31 DXY CBA CBA C 0 1 N N N -0.374 66.995 98.440 -7.181 0.502 0.687 CBA DXY 32 DXY NAC NAC N 0 1 N N N -1.074 67.734 97.567 -6.810 0.638 2.010 NAC DXY 33 DXY H1G H1G H 0 1 N N N 1.353 70.626 90.619 6.016 -1.615 -0.334 H1G DXY 34 DXY H2G H2G H 0 1 N N N 2.549 70.546 89.254 7.378 -1.305 0.770 H2G DXY 35 DXY H1B H1B H 0 1 N N N 3.889 72.236 90.158 8.093 0.601 -0.648 H1B DXY 36 DXY H2B H2B H 0 1 N N N 2.533 72.780 91.293 6.731 0.291 -1.751 H2B DXY 37 DXY HA HA H 0 1 N N N 4.661 70.728 91.687 6.444 0.921 1.221 HA DXY 38 DXY HN HN H 0 1 N N N 1.933 69.929 92.428 4.498 0.205 -0.836 HN DXY 39 DXY HAK HAK H 0 1 N N N 4.052 65.939 92.796 2.795 -0.386 -1.188 HAK DXY 40 DXY HAM HAM H 0 1 N N N 2.373 64.186 93.227 0.462 -1.104 -1.488 HAM DXY 41 DXY HAJ HAJ H 0 1 N N N 1.020 68.904 92.742 1.825 1.065 2.729 HAJ DXY 42 DXY HAL HAL H 0 1 N N N -0.649 67.185 93.164 -0.503 0.340 2.409 HAL DXY 43 DXY HBG HBG H 0 1 N N N -1.356 65.331 93.490 -1.699 -1.318 -0.733 HBG DXY 44 DXY H1AA H1AA H 0 0 N N N 0.611 63.251 90.132 -1.220 -4.327 1.777 H1AA DXY 45 DXY H2AA H2AA H 0 0 N N N 1.444 64.146 91.449 -1.120 -3.774 0.088 H2AA DXY 46 DXY H3AA H3AA H 0 0 N N N 1.308 62.356 91.525 0.080 -3.217 1.279 H3AA DXY 47 DXY H1AQ H1AQ H 0 0 N N N -1.682 63.631 94.997 -2.480 0.746 1.373 H1AQ DXY 48 DXY H2AQ H2AQ H 0 0 N N N 0.098 63.176 94.941 -2.190 1.120 -0.343 H2AQ DXY 49 DXY H1AN H1AN H 0 0 N N N 0.674 64.708 96.373 -3.966 -0.549 -0.956 H1AN DXY 50 DXY H2AN H2AN H 0 0 N N N -0.540 65.932 95.624 -4.304 -0.773 0.777 H2AN DXY 51 DXY H1AP H1AP H 0 0 N N N -2.215 65.380 97.159 -4.833 1.641 0.985 H1AP DXY 52 DXY H2AP H2AP H 0 0 N N N -1.509 63.845 97.612 -4.494 1.864 -0.748 H2AP DXY 53 DXY HNAU HNAU H 0 0 N N N 1.631 65.016 100.860 -8.238 0.111 -2.823 HNAU DXY 54 DXY H1AB H1AB H 0 0 N N N 1.868 68.474 101.010 -10.378 -0.487 -2.077 H1AB DXY 55 DXY H2AB H2AB H 0 0 N N N 2.480 66.990 101.770 -10.716 -0.542 -0.433 H2AB DXY 56 DXY H1AC H1AC H 0 0 N N N -1.248 68.637 97.959 -5.905 0.905 2.234 H1AC DXY 57 DXY H2AC H2AC H 0 0 N N N -0.551 67.833 96.720 -7.453 0.466 2.714 H2AC DXY 58 DXY HOE1 HOE1 H 0 0 N N N -0.267 73.370 89.048 8.655 -3.866 -1.524 HOE1 DXY 59 DXY HOXT HOXT H 0 0 N N N 3.162 72.710 94.717 7.510 4.062 -0.345 HOXT DXY 60 # 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 DXY OE2 CD DOUB N N 1 DXY CD OE1 SING N N 2 DXY CD CG SING N N 3 DXY CG CB SING N N 4 DXY CB CA SING N N 5 DXY CAA SAV SING N N 6 DXY CA N SING N N 7 DXY CA C SING N N 8 DXY SAV CBG SING N N 9 DXY OAF CAY DOUB N N 10 DXY N CAY SING N N 11 DXY CAY CBB SING N N 12 DXY CBB CAJ DOUB Y N 13 DXY CBB CAK SING Y N 14 DXY CAJ CAL SING Y N 15 DXY CAK CAM DOUB Y N 16 DXY CAL CBC DOUB Y N 17 DXY CAM CBC SING Y N 18 DXY O C DOUB N N 19 DXY C OXT SING N N 20 DXY CBC CBG SING N N 21 DXY CBG CAQ SING N N 22 DXY CAQ CAN SING N N 23 DXY CAN CAP SING N N 24 DXY CAP CBD SING N N 25 DXY NAC CBA SING N N 26 DXY CBD CBA DOUB N N 27 DXY CBD CBE SING N N 28 DXY CBA NAS SING N N 29 DXY CBE OAG DOUB N N 30 DXY CBE NAU SING N N 31 DXY NAS CAZ DOUB N N 32 DXY NAU CAZ SING N N 33 DXY CAZ NAB SING N N 34 DXY CG H1G SING N N 35 DXY CG H2G SING N N 36 DXY CB H1B SING N N 37 DXY CB H2B SING N N 38 DXY CA HA SING N N 39 DXY N HN SING N N 40 DXY CAK HAK SING N N 41 DXY CAM HAM SING N N 42 DXY CAJ HAJ SING N N 43 DXY CAL HAL SING N N 44 DXY CBG HBG SING N N 45 DXY CAA H1AA SING N N 46 DXY CAA H2AA SING N N 47 DXY CAA H3AA SING N N 48 DXY CAQ H1AQ SING N N 49 DXY CAQ H2AQ SING N N 50 DXY CAN H1AN SING N N 51 DXY CAN H2AN SING N N 52 DXY CAP H1AP SING N N 53 DXY CAP H2AP SING N N 54 DXY NAU HNAU SING N N 55 DXY NAB H1AB SING N N 56 DXY NAB H2AB SING N N 57 DXY NAC H1AC SING N N 58 DXY NAC H2AC SING N N 59 DXY OE1 HOE1 SING N N 60 DXY OXT HOXT SING N N 61 # 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 DXY SMILES ACDLabs 10.04 "O=C1C(=C(N=C(N)N1)N)CCCC(SC)c2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2" DXY SMILES_CANONICAL CACTVS 3.341 "CS[C@@H](CCCC1=C(N)N=C(N)NC1=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O" DXY SMILES CACTVS 3.341 "CS[CH](CCCC1=C(N)N=C(N)NC1=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O" DXY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CS[C@@H](CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O" DXY SMILES "OpenEye OEToolkits" 1.5.0 "CSC(CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O)NC(CCC(=O)O)C(=O)O" DXY InChI InChI 1.03 "InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14-,15-/m0/s1" DXY InChIKey InChI 1.03 GEZLAVXTPLTVRU-GJZGRUSLSA-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 DXY "SYSTEMATIC NAME" ACDLabs 10.04 "N-({4-[(1S)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid" DXY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanyl-butyl]phenyl]carbonylamino]pentanedioic 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 DXY "Create component" 2008-11-20 RCSB DXY "Modify aromatic_flag" 2011-06-04 RCSB DXY "Modify descriptor" 2011-06-04 RCSB DXY "Initial release" 2013-07-31 RCSB #