data_8KK # _chem_comp.id 8KK _chem_comp.name "~{N}-[(2~{S})-1-(3-azanylpropylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H31 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 414.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8KK _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 5N2T _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 8KK C10 C1 C 0 1 N N N 12.232 40.180 -6.935 0.982 -1.914 1.094 C10 8KK 1 8KK C11 C2 C 0 1 N N N 12.986 40.495 -9.328 2.995 -0.556 0.897 C11 8KK 2 8KK C12 C3 C 0 1 N N N 13.950 40.368 -11.502 4.905 0.874 0.834 C12 8KK 3 8KK C13 C4 C 0 1 Y N N 15.466 40.562 -11.634 6.200 1.027 0.079 C13 8KK 4 8KK C14 C5 C 0 1 Y N N 16.125 41.345 -10.705 6.245 1.796 -1.069 C14 8KK 5 8KK C15 C6 C 0 1 Y N N 17.479 41.544 -10.774 7.433 1.936 -1.761 C15 8KK 6 8KK C16 C7 C 0 1 Y N N 18.232 40.982 -11.775 8.577 1.307 -1.305 C16 8KK 7 8KK O01 O1 O 0 1 N N N 12.537 37.576 -6.139 -0.328 -1.754 -1.382 O01 8KK 8 8KK P01 P1 P 0 1 N N N 11.557 38.734 -6.043 -0.356 -1.158 0.114 P01 8KK 9 8KK N01 N1 N 0 1 N N N 11.312 39.288 -4.480 -1.840 -1.505 0.828 N01 8KK 10 8KK C01 C8 C 0 1 N N S 10.174 38.786 -3.702 -2.950 -1.004 0.006 C01 8KK 11 8KK C02 C9 C 0 1 N N N 10.565 38.856 -2.207 -4.125 -1.982 0.085 C02 8KK 12 8KK C03 C10 C 0 1 N N N 9.495 38.332 -1.263 -3.724 -3.313 -0.553 C03 8KK 13 8KK C04 C11 C 0 1 N N N 9.794 38.694 0.189 -4.840 -4.337 -0.340 C04 8KK 14 8KK C05 C12 C 0 1 N N N 9.349 36.822 -1.402 -3.495 -3.112 -2.052 C05 8KK 15 8KK C06 C13 C 0 1 N N N 8.922 39.626 -3.920 -3.385 0.345 0.518 C06 8KK 16 8KK N02 N2 N 0 1 N N N 9.150 40.985 -4.114 -4.395 1.001 -0.086 N02 8KK 17 8KK C07 C14 C 0 1 N N N 8.050 41.923 -4.246 -4.818 2.313 0.410 C07 8KK 18 8KK C08 C15 C 0 1 N N N 8.349 43.194 -3.453 -5.974 2.835 -0.445 C08 8KK 19 8KK C09 C16 C 0 1 N N N 8.767 43.058 -2.011 -6.415 4.205 0.074 C09 8KK 20 8KK N03 N3 N 0 1 N N N 8.972 44.403 -1.445 -7.524 4.706 -0.748 N03 8KK 21 8KK O02 O2 O 0 1 N N N 7.806 39.187 -3.869 -2.825 0.841 1.472 O02 8KK 22 8KK O03 O3 O 0 1 N N N 10.195 38.357 -6.609 -0.164 0.309 0.064 O03 8KK 23 8KK N04 N4 N 0 1 N N N 12.895 39.758 -8.151 2.273 -1.612 0.472 N04 8KK 24 8KK O04 O4 O 0 1 N N N 13.627 39.745 -10.293 4.182 -0.278 0.326 O04 8KK 25 8KK C17 C17 C 0 1 Y N N 17.615 40.161 -12.693 8.532 0.538 -0.157 C17 8KK 26 8KK C18 C18 C 0 1 Y N N 16.247 39.951 -12.634 7.345 0.403 0.539 C18 8KK 27 8KK O05 O5 O 0 1 N N N 12.561 41.578 -9.423 2.575 0.146 1.796 O05 8KK 28 8KK H1 H1 H 0 1 N N N 12.955 40.699 -6.289 0.962 -1.510 2.107 H1 8KK 29 8KK H2 H2 H 0 1 N N N 11.410 40.865 -7.189 0.840 -2.994 1.131 H2 8KK 30 8KK H3 H3 H 0 1 N N N 13.457 41.350 -11.543 5.116 0.732 1.894 H3 8KK 31 8KK H4 H4 H 0 1 N N N 13.594 39.744 -12.335 4.299 1.770 0.701 H4 8KK 32 8KK H5 H5 H 0 1 N N N 15.562 41.809 -9.909 5.352 2.286 -1.425 H5 8KK 33 8KK H6 H6 H 0 1 N N N 17.963 42.155 -10.026 7.468 2.536 -2.658 H6 8KK 34 8KK H7 H7 H 0 1 N N N 19.292 41.180 -11.842 9.505 1.416 -1.846 H7 8KK 35 8KK H8 H8 H 0 1 N N N 12.107 36.829 -6.539 -0.371 -2.719 -1.421 H8 8KK 36 8KK H9 H9 H 0 1 N N N 12.138 39.068 -3.961 -1.936 -2.494 1.001 H9 8KK 37 8KK H10 H10 H 0 1 N N N 9.963 37.740 -3.970 -2.623 -0.912 -1.029 H10 8KK 38 8KK H11 H11 H 0 1 N N N 11.478 38.260 -2.060 -4.392 -2.145 1.129 H11 8KK 39 8KK H12 H12 H 0 1 N N N 10.768 39.907 -1.951 -4.980 -1.566 -0.448 H12 8KK 40 8KK H13 H13 H 0 1 N N N 8.537 38.795 -1.540 -2.805 -3.675 -0.091 H13 8KK 41 8KK H14 H14 H 0 1 N N N 8.999 38.298 0.837 -5.759 -3.975 -0.802 H14 8KK 42 8KK H15 H15 H 0 1 N N N 10.759 38.257 0.484 -4.555 -5.286 -0.795 H15 8KK 43 8KK H16 H16 H 0 1 N N N 9.840 39.788 0.292 -5.003 -4.481 0.728 H16 8KK 44 8KK H17 H17 H 0 1 N N N 8.571 36.463 -0.712 -4.414 -2.749 -2.514 H17 8KK 45 8KK H18 H18 H 0 1 N N N 9.064 36.575 -2.435 -2.700 -2.382 -2.204 H18 8KK 46 8KK H19 H19 H 0 1 N N N 10.306 36.337 -1.160 -3.210 -4.060 -2.507 H19 8KK 47 8KK H20 H20 H 0 1 N N N 10.090 41.322 -4.163 -4.843 0.605 -0.850 H20 8KK 48 8KK H21 H21 H 0 1 N N N 7.915 42.179 -5.307 -5.145 2.221 1.446 H21 8KK 49 8KK H22 H22 H 0 1 N N N 7.129 41.461 -3.860 -3.981 3.010 0.354 H22 8KK 50 8KK H23 H23 H 0 1 N N N 9.159 43.722 -3.978 -5.646 2.927 -1.481 H23 8KK 51 8KK H24 H24 H 0 1 N N N 7.438 43.810 -3.471 -6.810 2.138 -0.389 H24 8KK 52 8KK H25 H25 H 0 1 N N N 7.981 42.536 -1.446 -6.742 4.113 1.109 H25 8KK 53 8KK H26 H26 H 0 1 N N N 9.704 42.485 -1.951 -5.578 4.901 0.017 H26 8KK 54 8KK H27 H27 H 0 1 N N N 9.250 44.324 -0.488 -8.288 4.047 -0.765 H27 8KK 55 8KK H28 H28 H 0 1 N N N 9.686 44.876 -1.961 -7.834 5.610 -0.425 H28 8KK 56 8KK H30 H30 H 0 1 N N N 13.326 38.856 -8.145 2.609 -2.172 -0.245 H30 8KK 57 8KK H31 H31 H 0 1 N N N 18.200 39.679 -13.462 9.427 0.051 0.202 H31 8KK 58 8KK H32 H32 H 0 1 N N N 15.774 39.311 -13.364 7.311 -0.197 1.436 H32 8KK 59 # 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 8KK C17 C18 DOUB Y N 1 8KK C17 C16 SING Y N 2 8KK C18 C13 SING Y N 3 8KK C16 C15 DOUB Y N 4 8KK C13 C12 SING N N 5 8KK C13 C14 DOUB Y N 6 8KK C12 O04 SING N N 7 8KK C15 C14 SING Y N 8 8KK O04 C11 SING N N 9 8KK O05 C11 DOUB N N 10 8KK C11 N04 SING N N 11 8KK N04 C10 SING N N 12 8KK C10 P01 SING N N 13 8KK O03 P01 DOUB N N 14 8KK O01 P01 SING N N 15 8KK P01 N01 SING N N 16 8KK N01 C01 SING N N 17 8KK C07 N02 SING N N 18 8KK C07 C08 SING N N 19 8KK N02 C06 SING N N 20 8KK C06 O02 DOUB N N 21 8KK C06 C01 SING N N 22 8KK C01 C02 SING N N 23 8KK C08 C09 SING N N 24 8KK C02 C03 SING N N 25 8KK C09 N03 SING N N 26 8KK C05 C03 SING N N 27 8KK C03 C04 SING N N 28 8KK C10 H1 SING N N 29 8KK C10 H2 SING N N 30 8KK C12 H3 SING N N 31 8KK C12 H4 SING N N 32 8KK C14 H5 SING N N 33 8KK C15 H6 SING N N 34 8KK C16 H7 SING N N 35 8KK O01 H8 SING N N 36 8KK N01 H9 SING N N 37 8KK C01 H10 SING N N 38 8KK C02 H11 SING N N 39 8KK C02 H12 SING N N 40 8KK C03 H13 SING N N 41 8KK C04 H14 SING N N 42 8KK C04 H15 SING N N 43 8KK C04 H16 SING N N 44 8KK C05 H17 SING N N 45 8KK C05 H18 SING N N 46 8KK C05 H19 SING N N 47 8KK N02 H20 SING N N 48 8KK C07 H21 SING N N 49 8KK C07 H22 SING N N 50 8KK C08 H23 SING N N 51 8KK C08 H24 SING N N 52 8KK C09 H25 SING N N 53 8KK C09 H26 SING N N 54 8KK N03 H27 SING N N 55 8KK N03 H28 SING N N 56 8KK N04 H30 SING N N 57 8KK C17 H31 SING N N 58 8KK C18 H32 SING N N 59 # 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 8KK InChI InChI 1.03 "InChI=1S/C18H31N4O5P/c1-14(2)11-16(17(23)20-10-6-9-19)22-28(25,26)13-21-18(24)27-12-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13,19H2,1-2H3,(H,20,23)(H,21,24)(H2,22,25,26)/t16-/m0/s1" 8KK InChIKey InChI 1.03 YXKYWNUEXNHFHI-INIZCTEOSA-N 8KK SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCN" 8KK SMILES CACTVS 3.385 "CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCN" 8KK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)NCCCN)NP(=O)(CNC(=O)OCc1ccccc1)O" 8KK SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NCCCN)NP(=O)(CNC(=O)OCc1ccccc1)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 8KK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S})-1-(3-azanylpropylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic 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 8KK "Create component" 2017-02-09 EBI 8KK "Initial release" 2017-06-21 RCSB #