data_N7E # _chem_comp.id N7E _chem_comp.name "N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(5-methoxypentyl)-beta-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H31 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-25 _chem_comp.pdbx_modified_date 2016-08-05 _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 398.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N7E _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 5JIC _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 N7E O01 O1 O 0 1 N N N -10.203 -14.675 -4.058 -5.350 -3.716 -0.813 O01 N7E 1 N7E P02 P1 P 0 1 N N N -10.721 -16.066 -4.652 -5.020 -2.527 0.221 P02 N7E 2 N7E O03 O2 O 0 1 N N N -11.352 -16.997 -3.594 -6.256 -2.338 1.235 O03 N7E 3 N7E O04 O3 O 0 1 N N N -9.627 -16.812 -5.405 -3.800 -2.864 0.988 O04 N7E 4 N7E O05 O4 O 0 1 N N N -11.897 -15.722 -5.712 -4.781 -1.159 -0.595 O05 N7E 5 N7E C06 C1 C 0 1 N N N -11.693 -15.054 -6.916 -4.366 0.057 0.031 C06 N7E 6 N7E C07 C2 C 0 1 N N N -12.505 -13.763 -6.980 -4.234 1.155 -1.027 C07 N7E 7 N7E C08 C3 C 0 1 N N N -14.018 -14.165 -7.023 -3.195 0.737 -2.069 C08 N7E 8 N7E C09 C4 C 0 1 N N N -12.116 -13.117 -8.301 -5.586 1.368 -1.712 C09 N7E 9 N7E C10 C5 C 0 1 N N R -12.198 -12.842 -5.767 -3.790 2.457 -0.357 C10 N7E 10 N7E O11 O5 O 0 1 N N N -10.773 -12.661 -5.621 -4.820 2.917 0.521 O11 N7E 11 N7E C12 C6 C 0 1 N N N -12.881 -11.474 -5.929 -2.530 2.212 0.431 C12 N7E 12 N7E O13 O6 O 0 1 N N N -14.115 -11.352 -5.929 -2.554 2.261 1.643 O13 N7E 13 N7E N14 N1 N 0 1 N N N -12.041 -10.463 -6.100 -1.376 1.939 -0.210 N14 N7E 14 N7E C15 C7 C 0 1 N N N -12.565 -9.082 -6.243 -0.174 1.605 0.557 C15 N7E 15 N7E C16 C8 C 0 1 N N N -13.038 -8.810 -7.679 0.987 1.341 -0.404 C16 N7E 16 N7E C17 C9 C 0 1 N N N -13.794 -7.496 -7.665 2.224 0.998 0.385 C17 N7E 17 N7E O18 O7 O 0 1 N N N -14.972 -7.457 -7.329 2.182 0.967 1.597 O18 N7E 18 N7E N19 N2 N 0 1 N N N -13.104 -6.392 -7.994 3.378 0.724 -0.256 N19 N7E 19 N7E C20 C10 C 0 1 N N N -13.729 -5.100 -7.942 4.581 0.390 0.511 C20 N7E 20 N7E C21 C11 C 0 1 N N N -12.813 -3.965 -8.304 5.741 0.126 -0.450 C21 N7E 21 N7E C22 C12 C 0 1 N N N -12.533 -3.911 -9.797 6.998 -0.223 0.351 C22 N7E 22 N7E C23 C13 C 0 1 N N N -11.858 -2.613 -10.189 8.158 -0.487 -0.610 C23 N7E 23 N7E C24 C14 C 0 1 N N N -11.645 -2.393 -11.649 9.415 -0.836 0.191 C24 N7E 24 N7E O25 O8 O 0 1 N N N -10.919 -3.465 -12.282 10.498 -1.083 -0.707 O25 N7E 25 N7E C26 C15 C 0 1 N N N -10.583 -3.176 -13.632 11.726 -1.419 -0.057 C26 N7E 26 N7E H1 H1 H 0 1 N N N -9.288 -14.555 -4.283 -5.506 -4.572 -0.390 H1 N7E 27 N7E H2 H2 H 0 1 N N N -10.929 -17.847 -3.627 -7.091 -2.115 0.800 H2 N7E 28 N7E H3 H3 H 0 1 N N N -11.997 -15.710 -7.745 -5.107 0.355 0.773 H3 N7E 29 N7E H4 H4 H 0 1 N N N -10.625 -14.810 -7.014 -3.403 -0.095 0.518 H4 N7E 30 N7E H5 H5 H 0 1 N N N -14.301 -14.632 -6.068 -3.563 -0.126 -2.624 H5 N7E 31 N7E H6 H6 H 0 1 N N N -14.631 -13.267 -7.187 -3.018 1.563 -2.757 H6 N7E 32 N7E H7 H7 H 0 1 N N N -14.185 -14.878 -7.844 -2.263 0.476 -1.568 H7 N7E 33 N7E H8 H8 H 0 1 N N N -11.053 -12.834 -8.272 -6.306 1.744 -0.985 H8 N7E 34 N7E H9 H9 H 0 1 N N N -12.283 -13.831 -9.121 -5.473 2.092 -2.520 H9 N7E 35 N7E H10 H10 H 0 1 N N N -12.730 -12.219 -8.465 -5.940 0.421 -2.118 H10 N7E 36 N7E H11 H11 H 0 1 N N N -12.601 -13.323 -4.863 -3.601 3.212 -1.121 H11 N7E 37 N7E H12 H12 H 0 1 N N N -10.600 -12.097 -4.877 -5.042 2.294 1.226 H12 N7E 38 N7E H13 H13 H 0 1 N N N -11.056 -10.631 -6.133 -1.342 1.963 -1.179 H13 N7E 39 N7E H14 H14 H 0 1 N N N -11.768 -8.368 -5.987 0.081 2.437 1.214 H14 N7E 40 N7E H15 H15 H 0 1 N N N -13.413 -8.947 -5.555 -0.360 0.714 1.156 H15 N7E 41 N7E H16 H16 H 0 1 N N N -13.700 -9.621 -8.017 0.733 0.509 -1.061 H16 N7E 42 N7E H17 H17 H 0 1 N N N -12.172 -8.738 -8.353 1.174 2.233 -1.002 H17 N7E 43 N7E H18 H18 H 0 1 N N N -12.148 -6.470 -8.277 3.412 0.748 -1.225 H18 N7E 44 N7E H19 H19 H 0 1 N N N -14.098 -4.935 -6.919 4.835 1.222 1.168 H19 N7E 45 N7E H20 H20 H 0 1 N N N -14.577 -5.097 -8.642 4.394 -0.501 1.110 H20 N7E 46 N7E H21 H21 H 0 1 N N N -11.861 -4.093 -7.769 5.487 -0.706 -1.107 H21 N7E 47 N7E H22 H22 H 0 1 N N N -13.282 -3.019 -7.996 5.928 1.018 -1.049 H22 N7E 48 N7E H23 H23 H 0 1 N N N -13.484 -3.998 -10.342 7.252 0.609 1.008 H23 N7E 49 N7E H24 H24 H 0 1 N N N -11.877 -4.751 -10.068 6.811 -1.114 0.949 H24 N7E 50 N7E H25 H25 H 0 1 N N N -10.874 -2.586 -9.699 7.904 -1.319 -1.267 H25 N7E 51 N7E H26 H26 H 0 1 N N N -12.478 -1.786 -9.812 8.345 0.405 -1.209 H26 N7E 52 N7E H27 H27 H 0 1 N N N -11.079 -1.459 -11.783 9.669 -0.004 0.848 H27 N7E 53 N7E H28 H28 H 0 1 N N N -12.627 -2.300 -12.136 9.228 -1.727 0.789 H28 N7E 54 N7E H29 H29 H 0 1 N N N -10.032 -4.025 -14.063 12.499 -1.591 -0.807 H29 N7E 55 N7E H30 H30 H 0 1 N N N -11.503 -3.004 -14.210 12.029 -0.599 0.594 H30 N7E 56 N7E H31 H31 H 0 1 N N N -9.953 -2.275 -13.668 11.588 -2.322 0.536 H31 N7E 57 # 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 N7E C26 O25 SING N N 1 N7E O25 C24 SING N N 2 N7E C24 C23 SING N N 3 N7E C23 C22 SING N N 4 N7E C22 C21 SING N N 5 N7E C21 C20 SING N N 6 N7E C09 C07 SING N N 7 N7E N19 C20 SING N N 8 N7E N19 C17 SING N N 9 N7E C16 C17 SING N N 10 N7E C16 C15 SING N N 11 N7E C17 O18 DOUB N N 12 N7E C08 C07 SING N N 13 N7E C07 C06 SING N N 14 N7E C07 C10 SING N N 15 N7E C06 O05 SING N N 16 N7E C15 N14 SING N N 17 N7E N14 C12 SING N N 18 N7E O13 C12 DOUB N N 19 N7E C12 C10 SING N N 20 N7E C10 O11 SING N N 21 N7E O05 P02 SING N N 22 N7E O04 P02 DOUB N N 23 N7E P02 O01 SING N N 24 N7E P02 O03 SING N N 25 N7E O01 H1 SING N N 26 N7E O03 H2 SING N N 27 N7E C06 H3 SING N N 28 N7E C06 H4 SING N N 29 N7E C08 H5 SING N N 30 N7E C08 H6 SING N N 31 N7E C08 H7 SING N N 32 N7E C09 H8 SING N N 33 N7E C09 H9 SING N N 34 N7E C09 H10 SING N N 35 N7E C10 H11 SING N N 36 N7E O11 H12 SING N N 37 N7E N14 H13 SING N N 38 N7E C15 H14 SING N N 39 N7E C15 H15 SING N N 40 N7E C16 H16 SING N N 41 N7E C16 H17 SING N N 42 N7E N19 H18 SING N N 43 N7E C20 H19 SING N N 44 N7E C20 H20 SING N N 45 N7E C21 H21 SING N N 46 N7E C21 H22 SING N N 47 N7E C22 H23 SING N N 48 N7E C22 H24 SING N N 49 N7E C23 H25 SING N N 50 N7E C23 H26 SING N N 51 N7E C24 H27 SING N N 52 N7E C24 H28 SING N N 53 N7E C26 H29 SING N N 54 N7E C26 H30 SING N N 55 N7E C26 H31 SING N N 56 # 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 N7E SMILES ACDLabs 12.01 "OP(O)(=O)OCC(C(O)C(=O)NCCC(=O)NCCCCCOC)(C)C" N7E InChI InChI 1.03 "InChI=1S/C15H31N2O8P/c1-15(2,11-25-26(21,22)23)13(19)14(20)17-9-7-12(18)16-8-5-4-6-10-24-3/h13,19H,4-11H2,1-3H3,(H,16,18)(H,17,20)(H2,21,22,23)/t13-/m0/s1" N7E InChIKey InChI 1.03 FOBYDOXAQNKICH-ZDUSSCGKSA-N N7E SMILES_CANONICAL CACTVS 3.385 "COCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O" N7E SMILES CACTVS 3.385 "COCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O" N7E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCCCCOC)O" N7E SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCCCCOC)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 N7E "SYSTEMATIC NAME" ACDLabs 12.01 "N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(5-methoxypentyl)-beta-alaninamide" N7E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(3~{R})-4-[[3-(5-methoxypentylamino)-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 N7E "Create component" 2016-04-25 RCSB N7E "Initial release" 2016-08-10 RCSB #