data_8L5 # _chem_comp.id 8L5 _chem_comp.name "~{N}-[(2~{S})-1-(aminomethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid;hydrogen" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H30 N4 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2017-06-16 _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 389.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8L5 _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 Y _chem_comp.pdbx_model_coordinates_db_code 5N3V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 8L5 C10 C1 C 0 1 N N N 13.880 40.137 -11.488 ? ? ? C10 8L5 1 8L5 C11 C2 C 0 1 Y N N 15.367 40.383 -11.550 ? ? ? C11 8L5 2 8L5 C12 C3 C 0 1 Y N N 16.014 41.172 -10.611 ? ? ? C12 8L5 3 8L5 C13 C4 C 0 1 Y N N 17.371 41.391 -10.694 ? ? ? C13 8L5 4 8L5 C14 C5 C 0 1 Y N N 18.118 40.831 -11.713 ? ? ? C14 8L5 5 8L5 C15 C6 C 0 1 Y N N 17.504 40.020 -12.635 ? ? ? C15 8L5 6 8L5 C16 C7 C 0 1 Y N N 16.141 39.793 -12.565 ? ? ? C16 8L5 7 8L5 O01 O1 O 0 1 N N N 10.121 38.160 -6.601 ? ? ? O01 8L5 8 8L5 P01 P1 P 0 1 N N N 11.473 38.554 -6.026 ? ? ? P01 8L5 9 8L5 N01 N1 N 0 1 N N N 11.210 39.142 -4.499 ? ? ? N01 8L5 10 8L5 C01 C8 C 0 1 N N S 10.097 38.623 -3.685 ? ? ? C01 8L5 11 8L5 C02 C9 C 0 1 N N N 10.476 38.697 -2.205 ? ? ? C02 8L5 12 8L5 C03 C10 C 0 1 N N N 9.446 38.147 -1.247 ? ? ? C03 8L5 13 8L5 C04 C11 C 0 1 N N N 9.308 36.628 -1.369 ? ? ? C04 8L5 14 8L5 C05 C12 C 0 1 N N N 9.751 38.543 0.182 ? ? ? C05 8L5 15 8L5 C06 C13 C 0 1 N N N 8.841 39.450 -3.892 ? ? ? C06 8L5 16 8L5 O02 O2 O 0 1 N N N 7.732 38.993 -3.838 ? ? ? O02 8L5 17 8L5 O03 O3 O 0 1 N N N 12.440 37.405 -6.097 ? ? ? O03 8L5 18 8L5 C08 C14 C 0 1 N N N 12.170 39.972 -6.947 ? ? ? C08 8L5 19 8L5 N04 N2 N 0 1 N N N 12.806 39.511 -8.140 ? ? ? N04 8L5 20 8L5 C09 C15 C 0 1 N N N 12.906 40.231 -9.310 ? ? ? C09 8L5 21 8L5 O04 O4 O 0 1 N N N 13.540 39.489 -10.283 ? ? ? O04 8L5 22 8L5 O05 O5 O 0 1 N N N 12.496 41.349 -9.422 ? ? ? O05 8L5 23 8L5 N02 N3 N 0 1 N N N 9.057 40.810 -4.053 ? ? ? N02 8L5 24 8L5 C07 C16 C 0 1 N N N 7.980 41.790 -4.153 ? ? ? C07 8L5 25 8L5 N03 N4 N 0 1 N N N 7.528 42.128 -2.889 ? ? ? N03 8L5 26 8L5 H22 H1 H 0 1 N N N 13.351 41.100 -11.544 ? ? ? H22 8L5 27 8L5 H21 H2 H 0 1 N N N 13.581 39.504 -12.337 ? ? ? H21 8L5 28 8L5 H23 H3 H 0 1 N N N 15.448 41.619 -9.807 ? ? ? H23 8L5 29 8L5 H24 H4 H 0 1 N N N 17.858 42.008 -9.953 ? ? ? H24 8L5 30 8L5 H25 H5 H 0 1 N N N 19.177 41.030 -11.784 ? ? ? H25 8L5 31 8L5 H26 H6 H 0 1 N N N 18.087 39.558 -13.418 ? ? ? H26 8L5 32 8L5 H27 H7 H 0 1 N N N 15.667 39.156 -13.297 ? ? ? H27 8L5 33 8L5 H02 H10 H 0 1 N N N 9.892 37.576 -3.954 ? ? ? H02 8L5 34 8L5 H03 H11 H 0 1 N N N 11.408 38.130 -2.064 ? ? ? H03 8L5 35 8L5 H04 H12 H 0 1 N N N 10.647 39.753 -1.950 ? ? ? H04 8L5 36 8L5 H05 H13 H 0 1 N N N 8.474 38.588 -1.514 ? ? ? H05 8L5 37 8L5 H06 H14 H 0 1 N N N 8.550 36.270 -0.656 ? ? ? H06 8L5 38 8L5 H08 H15 H 0 1 N N N 9.000 36.369 -2.393 ? ? ? H08 8L5 39 8L5 H07 H16 H 0 1 N N N 10.275 36.153 -1.146 ? ? ? H07 8L5 40 8L5 H09 H17 H 0 1 N N N 8.983 38.127 0.850 ? ? ? H09 8L5 41 8L5 H11 H18 H 0 1 N N N 10.738 38.151 0.468 ? ? ? H11 8L5 42 8L5 H10 H19 H 0 1 N N N 9.754 39.640 0.266 ? ? ? H10 8L5 43 8L5 H2 H20 H 0 1 N N N 12.012 36.654 -6.490 ? ? ? H2 8L5 44 8L5 H20 H23 H 0 1 N N N 13.209 38.596 -8.125 ? ? ? H20 8L5 45 8L5 H12 H24 H 0 1 N N N 10.001 41.137 -4.103 ? ? ? H12 8L5 46 8L5 H13 H25 H 0 1 N N N 8.354 42.692 -4.659 ? ? ? H13 8L5 47 8L5 H14 H26 H 0 1 N N N 7.150 41.361 -4.734 ? ? ? H14 8L5 48 8L5 H16 H27 H 0 1 N N N 6.791 42.799 -2.967 ? ? ? H16 8L5 49 8L5 H3 H28 H 0 1 N N N 7.186 41.309 -2.427 ? ? ? H3 8L5 50 8L5 H01 H30 H 0 1 N N N 11.726 39.753 -4.181 ? ? ? H01 8L5 51 8L5 H18 H31 H 0 1 N N N 12.821 40.428 -6.391 ? ? ? H18 8L5 52 8L5 H19 H32 H 0 1 N N N 11.457 40.587 -7.178 ? ? ? H19 8L5 53 # # 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 8L5 C10 C11 SING N N 1 8L5 C10 O04 SING N N 2 8L5 C11 C12 DOUB Y N 3 8L5 C11 C16 SING Y N 4 8L5 C12 C13 SING Y N 5 8L5 C13 C14 DOUB Y N 6 8L5 C14 C15 SING Y N 7 8L5 C15 C16 DOUB Y N 8 8L5 O01 P01 DOUB N N 9 8L5 P01 N01 SING N N 10 8L5 P01 O03 SING N N 11 8L5 P01 C08 SING N N 12 8L5 N01 C01 SING N N 13 8L5 C01 C02 SING N N 14 8L5 C01 C06 SING N N 15 8L5 C02 C03 SING N N 16 8L5 C03 C04 SING N N 17 8L5 C03 C05 SING N N 18 8L5 C06 O02 DOUB N N 19 8L5 C06 N02 SING N N 20 8L5 C08 N04 SING N N 21 8L5 N04 C09 SING N N 22 8L5 C09 O04 SING N N 23 8L5 C09 O05 DOUB N N 24 8L5 N02 C07 SING N N 25 8L5 C07 N03 SING N N 26 8L5 C10 H22 SING N N 27 8L5 C10 H21 SING N N 28 8L5 C12 H23 SING N N 29 8L5 C13 H24 SING N N 30 8L5 C14 H25 SING N N 31 8L5 C15 H26 SING N N 32 8L5 C16 H27 SING N N 33 8L5 N01 H01 SING N N 34 8L5 C01 H02 SING N N 35 8L5 C02 H03 SING N N 36 8L5 C02 H04 SING N N 37 8L5 C03 H05 SING N N 38 8L5 C04 H06 SING N N 39 8L5 C04 H08 SING N N 40 8L5 C04 H07 SING N N 41 8L5 C05 H09 SING N N 42 8L5 C05 H11 SING N N 43 8L5 C05 H10 SING N N 44 8L5 O03 H2 SING N N 45 8L5 C08 H18 SING N N 46 8L5 C08 H19 SING N N 47 8L5 N04 H20 SING N N 48 8L5 N02 H12 SING N N 49 8L5 C07 H13 SING N N 50 8L5 C07 H14 SING N N 51 8L5 N03 H16 SING N N 52 8L5 N03 H3 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 8L5 InChI InChI 1.03 "InChI=1S/C16H27N4O5P.3H2/c1-12(2)8-14(15(21)18-10-17)20-26(23,24)11-19-16(22)25-9-13-6-4-3-5-7-13;;;/h3-7,12,14H,8-11,17H2,1-2H3,(H,18,21)(H,19,22)(H2,20,23,24);3*1H/t14-;;;/m0.../s1" 8L5 InChIKey InChI 1.03 KXSYVSRELBEEJZ-ZSOSHZMMSA-N 8L5 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCN" 8L5 SMILES CACTVS 3.385 "CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCN" 8L5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H].[H].[H].CC(C)C[C@@H](C(=O)NCN)NP(=O)(CNC(=O)OCc1ccccc1)O" 8L5 SMILES "OpenEye OEToolkits" 2.0.6 "[H].[H].[H].CC(C)CC(C(=O)NCN)NP(=O)(CNC(=O)OCc1ccccc1)O" # _pdbx_chem_comp_identifier.comp_id 8L5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[(2~{S})-1-(aminomethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid;hydrogen" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8L5 "Create component" 2017-02-09 EBI 8L5 "Initial release" 2017-06-21 RCSB ##