data_42X # _chem_comp.id 42X _chem_comp.name "N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H28 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 2015-01-23 _chem_comp.pdbx_modified_date 2016-01-22 _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 397.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 42X _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 4XS9 _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 42X C14 C1 C 0 1 N N N 12.671 108.040 320.538 -2.993 -0.758 2.069 C14 42X 1 42X C10 C2 C 0 1 N N N 12.218 110.461 320.339 -5.374 -1.434 1.727 C10 42X 2 42X O01 O1 O 0 1 N N N 13.679 108.459 325.302 -6.128 2.249 -1.229 O01 42X 3 42X P02 P1 P 0 1 N N N 14.878 108.652 324.383 -4.890 2.464 -0.222 P02 42X 4 42X O03 O2 O 0 1 N N N 15.801 107.446 324.502 -3.680 2.820 -0.997 O03 42X 5 42X O04 O3 O 0 1 N N N 15.648 109.880 324.823 -5.235 3.651 0.808 O04 42X 6 42X O05 O4 O 0 1 N N N 14.411 108.756 322.854 -4.621 1.104 0.596 O05 42X 7 42X C06 C3 C 0 1 N N N 13.471 109.666 322.348 -4.188 -0.107 -0.027 C06 42X 8 42X C09 C4 C 0 1 N N N 13.219 109.441 320.836 -4.031 -1.199 1.034 C09 42X 9 42X C18 C5 C 0 1 N N R 14.512 109.703 320.015 -3.567 -2.495 0.367 C18 42X 10 42X O20 O5 O 0 1 N N N 14.990 110.966 320.291 -4.594 -2.978 -0.501 O20 42X 11 42X C22 C6 C 0 1 N N N 15.621 108.709 320.223 -2.318 -2.230 -0.433 C22 42X 12 42X O23 O6 O 0 1 N N N 15.586 107.611 319.702 -2.348 -2.291 -1.643 O23 42X 13 42X N24 N1 N 0 1 N N N 16.773 109.085 321.048 -1.166 -1.924 0.198 N24 42X 14 42X C26 C7 C 0 1 N N N 17.882 108.176 321.285 0.024 -1.572 -0.580 C26 42X 15 42X C29 C8 C 0 1 N N N 19.133 109.022 321.408 1.184 -1.272 0.371 C29 42X 16 42X C32 C9 C 0 1 N N N 19.623 109.412 320.027 2.409 -0.909 -0.429 C32 42X 17 42X O33 O7 O 0 1 N N N 19.478 108.662 319.061 2.358 -0.892 -1.641 O33 42X 18 42X N34 N2 N 0 1 N N N 20.275 110.680 319.810 3.560 -0.604 0.201 N34 42X 19 42X C36 C10 C 0 1 N N N 20.737 110.973 318.441 4.750 -0.251 -0.577 C36 42X 20 42X C39 C11 C 0 1 N N N 22.177 110.520 318.319 5.911 0.049 0.374 C39 42X 21 42X N42 N3 N 0 1 N N N 22.928 111.152 319.396 7.101 0.401 -0.404 N42 42X 22 42X C44 C12 C 0 1 N N N 23.759 112.321 319.113 8.252 0.706 0.227 C44 42X 23 42X O45 O8 O 0 1 N N N 23.834 112.754 317.973 8.303 0.689 1.439 O45 42X 24 42X C46 C13 C 0 1 N N N 24.490 112.968 320.218 9.477 1.069 -0.573 C46 42X 25 42X C49 C14 C 0 1 N N N 23.612 114.026 320.820 10.637 1.369 0.378 C49 42X 26 42X H1 H1 H 0 1 N N N 11.757 107.870 321.126 -2.797 -1.579 2.759 H1 42X 27 42X H2 H2 H 0 1 N N N 12.438 107.958 319.466 -2.069 -0.481 1.561 H2 42X 28 42X H3 H3 H 0 1 N N N 13.425 107.286 320.808 -3.375 0.099 2.623 H3 42X 29 42X H4 H4 H 0 1 N N N 11.268 110.337 320.879 -5.734 -0.496 2.150 H4 42X 30 42X H5 H5 H 0 1 N N N 12.609 111.474 320.514 -6.097 -1.805 1.001 H5 42X 31 42X H6 H6 H 0 1 N N N 12.049 110.314 319.262 -5.249 -2.167 2.523 H6 42X 32 42X H7 H7 H 0 1 N N N 13.758 107.628 325.756 -6.956 2.013 -0.789 H7 42X 33 42X H8 H8 H 0 1 N N N 16.529 109.629 325.074 -5.409 4.503 0.384 H8 42X 34 42X H9 H9 H 0 1 N N N 13.846 110.689 322.499 -4.927 -0.421 -0.764 H9 42X 35 42X H10 H10 H 0 1 N N N 12.523 109.539 322.891 -3.231 0.060 -0.521 H10 42X 36 42X H11 H11 H 0 1 N N N 14.227 109.655 318.954 -3.357 -3.242 1.132 H11 42X 37 42X H12 H12 H 0 1 N N N 14.297 111.603 320.163 -4.833 -2.363 -1.208 H12 42X 38 42X H13 H13 H 0 1 N N N 16.797 109.996 321.461 -1.126 -1.938 1.167 H13 42X 39 42X H14 H14 H 0 1 N N N 17.715 107.612 322.214 0.293 -2.404 -1.230 H14 42X 40 42X H15 H15 H 0 1 N N N 17.982 107.475 320.443 -0.186 -0.690 -1.186 H15 42X 41 42X H16 H16 H 0 1 N N N 19.915 108.446 321.924 0.916 -0.439 1.021 H16 42X 42 42X H17 H17 H 0 1 N N N 18.905 109.930 321.985 1.395 -2.153 0.977 H17 42X 43 42X H18 H18 H 0 1 N N N 20.408 111.332 320.556 3.601 -0.618 1.170 H18 42X 44 42X H19 H19 H 0 1 N N N 20.669 112.054 318.249 5.019 -1.084 -1.227 H19 42X 45 42X H20 H20 H 0 1 N N N 20.114 110.432 317.714 4.540 0.630 -1.183 H20 42X 46 42X H21 H21 H 0 1 N N N 22.236 109.426 318.412 5.642 0.881 1.025 H21 42X 47 42X H22 H22 H 0 1 N N N 22.586 110.827 317.345 6.121 -0.833 0.980 H22 42X 48 42X H23 H23 H 0 1 N N N 22.875 110.787 320.326 7.061 0.415 -1.373 H23 42X 49 42X H24 H24 H 0 1 N N N 24.745 112.219 320.982 9.745 0.237 -1.224 H24 42X 50 42X H25 H25 H 0 1 N N N 25.412 113.427 319.833 9.267 1.951 -1.179 H25 42X 51 42X H26 H26 H 0 1 N N N 24.145 114.518 321.647 10.368 2.201 1.028 H26 42X 52 42X H27 H27 H 0 1 N N N 23.358 114.772 320.052 10.847 0.488 0.984 H27 42X 53 42X H28 H28 H 0 1 N N N 22.690 113.564 321.202 11.523 1.631 -0.201 H28 42X 54 # 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 42X O45 C44 DOUB N N 1 42X C39 C36 SING N N 2 42X C39 N42 SING N N 3 42X C36 N34 SING N N 4 42X O33 C32 DOUB N N 5 42X C44 N42 SING N N 6 42X C44 C46 SING N N 7 42X O23 C22 DOUB N N 8 42X N34 C32 SING N N 9 42X C18 C22 SING N N 10 42X C18 O20 SING N N 11 42X C18 C09 SING N N 12 42X C32 C29 SING N N 13 42X C46 C49 SING N N 14 42X C22 N24 SING N N 15 42X C10 C09 SING N N 16 42X C14 C09 SING N N 17 42X C09 C06 SING N N 18 42X N24 C26 SING N N 19 42X C26 C29 SING N N 20 42X C06 O05 SING N N 21 42X O05 P02 SING N N 22 42X P02 O03 DOUB N N 23 42X P02 O04 SING N N 24 42X P02 O01 SING N N 25 42X C14 H1 SING N N 26 42X C14 H2 SING N N 27 42X C14 H3 SING N N 28 42X C10 H4 SING N N 29 42X C10 H5 SING N N 30 42X C10 H6 SING N N 31 42X O01 H7 SING N N 32 42X O04 H8 SING N N 33 42X C06 H9 SING N N 34 42X C06 H10 SING N N 35 42X C18 H11 SING N N 36 42X O20 H12 SING N N 37 42X N24 H13 SING N N 38 42X C26 H14 SING N N 39 42X C26 H15 SING N N 40 42X C29 H16 SING N N 41 42X C29 H17 SING N N 42 42X N34 H18 SING N N 43 42X C36 H19 SING N N 44 42X C36 H20 SING N N 45 42X C39 H21 SING N N 46 42X C39 H22 SING N N 47 42X N42 H23 SING N N 48 42X C46 H24 SING N N 49 42X C46 H25 SING N N 50 42X C49 H26 SING N N 51 42X C49 H27 SING N N 52 42X C49 H28 SING N N 53 # 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 42X SMILES ACDLabs 12.01 "O=P(OCC(C(O)C(=O)NCCC(=O)NCCNC(=O)CC)(C)C)(O)O" 42X InChI InChI 1.03 "InChI=1S/C14H28N3O8P/c1-4-10(18)15-7-8-16-11(19)5-6-17-13(21)12(20)14(2,3)9-25-26(22,23)24/h12,20H,4-9H2,1-3H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t12-/m0/s1" 42X InChIKey InChI 1.03 IEZRALNUCGHOKF-LBPRGKRZSA-N 42X SMILES_CANONICAL CACTVS 3.385 "CCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O" 42X SMILES CACTVS 3.385 "CCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O" 42X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O" 42X SMILES "OpenEye OEToolkits" 1.9.2 "CCC(=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 42X "SYSTEMATIC NAME" ACDLabs 12.01 "N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide" 42X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(propanoylamino)ethylamino]propyl]amino]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 42X "Create component" 2015-01-23 RCSB 42X "Initial release" 2016-01-27 RCSB #