data_9EF # _chem_comp.id 9EF _chem_comp.name "N-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H26 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-27 _chem_comp.pdbx_modified_date 2018-06-08 _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 383.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9EF _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 5ZK4 _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 9EF OAG O1 O 0 1 N N N 38.770 72.932 9.047 -3.441 -2.794 0.958 OAG 9EF 1 9EF PAW P1 P 0 1 N N N 38.319 71.619 9.413 -4.636 -2.366 0.196 PAW 9EF 2 9EF OAH O2 O 0 1 N N N 37.592 71.291 10.635 -5.857 -2.109 1.213 OAH 9EF 3 9EF OAR O3 O 0 1 N N N 39.023 70.523 8.420 -4.305 -1.006 -0.600 OAR 9EF 4 9EF CAN C1 C 0 1 N N N 38.784 69.141 8.666 -3.811 0.171 0.042 CAN 9EF 5 9EF CAX C2 C 0 1 N N N 39.992 68.327 9.246 -3.605 1.272 -1.000 CAX 9EF 6 9EF CAB C3 C 0 1 N N N 41.216 68.299 8.277 -2.595 0.800 -2.048 CAB 9EF 7 9EF CAC C4 C 0 1 N N N 39.414 66.925 9.518 -4.939 1.584 -1.682 CAC 9EF 8 9EF CAV C5 C 0 1 N N R 40.483 69.016 10.521 -3.076 2.532 -0.313 CAV 9EF 9 9EF OAI O4 O 0 1 N N N 39.315 69.314 11.342 -4.074 3.048 0.570 OAI 9EF 10 9EF CAU C6 C 0 1 N N N 41.541 68.160 11.276 -1.836 2.193 0.473 CAU 9EF 11 9EF OAF O5 O 0 1 N N N 42.720 68.105 10.880 -1.870 2.187 1.685 OAF 9EF 12 9EF NAQ N1 N 0 1 N N N 41.054 67.550 12.422 -0.690 1.895 -0.171 NAQ 9EF 13 9EF CAL C7 C 0 1 N N N 41.849 66.669 13.239 0.486 1.464 0.588 CAL 9EF 14 9EF CAM C8 C 0 1 N N N 41.441 65.143 12.949 1.643 1.191 -0.375 CAM 9EF 15 9EF CAT C9 C 0 1 N N N 42.436 64.219 13.663 2.853 0.747 0.406 CAT 9EF 16 9EF OAE O6 O 0 1 N N N 42.097 63.672 14.685 2.796 0.657 1.614 OAE 9EF 17 9EF NAP N2 N 0 1 N N N 43.702 64.124 13.181 3.999 0.450 -0.238 NAP 9EF 18 9EF CAK C10 C 0 1 N N N 44.765 63.352 13.758 5.175 0.018 0.521 CAK 9EF 19 9EF CAJ C11 C 0 1 N N N 44.749 61.844 13.255 6.332 -0.254 -0.442 CAJ 9EF 20 9EF NAO N3 N 0 1 N N N 44.895 61.878 11.800 7.509 -0.686 0.317 NAO 9EF 21 9EF CAS C12 C 0 1 N N N 46.037 62.165 11.160 8.655 -0.983 -0.327 CAS 9EF 22 9EF OAD O7 O 0 1 N N N 47.158 62.205 11.649 8.712 -0.893 -1.535 OAD 9EF 23 9EF CAA C13 C 0 1 N N N 45.751 62.336 9.709 9.865 -1.427 0.454 CAA 9EF 24 9EF O1 O8 O 0 1 N Y N 36.814 71.445 8.259 -5.044 -3.517 -0.853 O1 9EF 25 9EF H1 H1 H 0 1 N N N 37.464 72.079 11.149 -6.675 -1.825 0.782 H1 9EF 26 9EF H2 H2 H 0 1 N N N 37.953 69.066 9.382 -4.530 0.507 0.789 H2 9EF 27 9EF H3 H3 H 0 1 N N N 38.491 68.675 7.713 -2.861 -0.052 0.527 H3 9EF 28 9EF H4 H4 H 0 1 N N N 42.031 67.717 8.732 -3.013 -0.041 -2.603 H4 9EF 29 9EF H5 H5 H 0 1 N N N 40.920 67.833 7.326 -2.378 1.617 -2.737 H5 9EF 30 9EF H6 H6 H 0 1 N N N 41.559 69.327 8.090 -1.676 0.488 -1.553 H6 9EF 31 9EF H7 H7 H 0 1 N N N 38.558 67.007 10.204 -5.691 1.804 -0.924 H7 9EF 32 9EF H8 H8 H 0 1 N N N 39.082 66.475 8.571 -4.819 2.448 -2.336 H8 9EF 33 9EF H9 H9 H 0 1 N N N 40.189 66.291 9.974 -5.257 0.724 -2.270 H9 9EF 34 9EF H10 H10 H 0 1 N N N 40.965 69.962 10.231 -2.835 3.283 -1.066 H10 9EF 35 9EF H11 H11 H 0 1 N N N 39.592 69.744 12.143 -4.338 2.432 1.268 H11 9EF 36 9EF H12 H12 H 0 1 N N N 40.109 67.730 12.694 -0.644 1.967 -1.137 H12 9EF 37 9EF H13 H13 H 0 1 N N N 42.914 66.814 13.003 0.774 2.247 1.289 H13 9EF 38 9EF H14 H14 H 0 1 N N N 41.674 66.898 14.301 0.249 0.553 1.138 H14 9EF 39 9EF H15 H15 H 0 1 N N N 40.425 64.954 13.326 1.356 0.408 -1.076 H15 9EF 40 9EF H16 H16 H 0 1 N N N 41.471 64.952 11.866 1.880 2.102 -0.925 H16 9EF 41 9EF H17 H17 H 0 1 N N N 43.912 64.638 12.349 4.045 0.522 -1.204 H17 9EF 42 9EF H18 H18 H 0 1 N N N 45.726 63.809 13.480 5.463 0.802 1.222 H18 9EF 43 9EF H19 H19 H 0 1 N N N 44.657 63.362 14.853 4.938 -0.892 1.071 H19 9EF 44 9EF H20 H20 H 0 1 N N N 43.797 61.365 13.528 6.045 -1.037 -1.143 H20 9EF 45 9EF H21 H21 H 0 1 N N N 45.583 61.286 13.706 6.569 0.657 -0.992 H21 9EF 46 9EF H22 H22 H 0 1 N N N 44.088 61.673 11.245 7.463 -0.757 1.284 H22 9EF 47 9EF H23 H23 H 0 1 N N N 46.693 62.500 9.166 10.459 -0.556 0.730 H23 9EF 48 9EF H24 H24 H 0 1 N N N 45.258 61.431 9.323 9.543 -1.948 1.356 H24 9EF 49 9EF H25 H25 H 0 1 N N N 45.090 63.203 9.565 10.466 -2.098 -0.158 H25 9EF 50 9EF H26 H26 H 0 1 N N N 36.722 72.233 7.737 -5.257 -4.366 -0.443 H26 9EF 51 # 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 9EF CAB CAX SING N N 1 9EF OAR CAN SING N N 2 9EF OAR PAW SING N N 3 9EF CAN CAX SING N N 4 9EF OAG PAW DOUB N N 5 9EF CAX CAC SING N N 6 9EF CAX CAV SING N N 7 9EF PAW OAH SING N N 8 9EF CAA CAS SING N N 9 9EF CAV CAU SING N N 10 9EF CAV OAI SING N N 11 9EF OAF CAU DOUB N N 12 9EF CAS OAD DOUB N N 13 9EF CAS NAO SING N N 14 9EF CAU NAQ SING N N 15 9EF NAO CAJ SING N N 16 9EF NAQ CAL SING N N 17 9EF CAM CAL SING N N 18 9EF CAM CAT SING N N 19 9EF NAP CAT SING N N 20 9EF NAP CAK SING N N 21 9EF CAJ CAK SING N N 22 9EF CAT OAE DOUB N N 23 9EF PAW O1 SING N N 24 9EF OAH H1 SING N N 25 9EF CAN H2 SING N N 26 9EF CAN H3 SING N N 27 9EF CAB H4 SING N N 28 9EF CAB H5 SING N N 29 9EF CAB H6 SING N N 30 9EF CAC H7 SING N N 31 9EF CAC H8 SING N N 32 9EF CAC H9 SING N N 33 9EF CAV H10 SING N N 34 9EF OAI H11 SING N N 35 9EF NAQ H12 SING N N 36 9EF CAL H13 SING N N 37 9EF CAL H14 SING N N 38 9EF CAM H15 SING N N 39 9EF CAM H16 SING N N 40 9EF NAP H17 SING N N 41 9EF CAK H18 SING N N 42 9EF CAK H19 SING N N 43 9EF CAJ H20 SING N N 44 9EF CAJ H21 SING N N 45 9EF NAO H22 SING N N 46 9EF CAA H23 SING N N 47 9EF CAA H24 SING N N 48 9EF CAA H25 SING N N 49 9EF O1 H26 SING N N 50 # 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 9EF SMILES ACDLabs 12.01 "O=P(O)(O)OCC(C)(C(C(NCCC(=O)NCCNC(=O)C)=O)O)C" 9EF InChI InChI 1.03 "InChI=1S/C13H26N3O8P/c1-9(17)14-6-7-15-10(18)4-5-16-12(20)11(19)13(2,3)8-24-25(21,22)23/h11,19H,4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,20)(H2,21,22,23)/t11-/m0/s1" 9EF InChIKey InChI 1.03 GTANJSAWPNEGPZ-NSHDSACASA-N 9EF SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O" 9EF SMILES CACTVS 3.385 "CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O" 9EF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O" 9EF SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)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 9EF "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide" 9EF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(3~{R})-4-[[3-(2-acetamidoethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9EF "Create component" 2018-03-27 RCSB 9EF "Initial release" 2018-06-13 RCSB #