data_8JH # _chem_comp.id 8JH _chem_comp.name "~{N}-[(2~{S})-1-(4-azanylbutylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H33 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 2017-02-08 _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 428.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8JH _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 5N2Z _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 8JH C10 C1 C 0 1 N N N 8.221 -44.675 1.761 7.398 -4.093 -0.669 C10 8JH 1 8JH C11 C2 C 0 1 N N N 12.231 -40.125 6.993 -1.378 2.022 1.191 C11 8JH 2 8JH C12 C3 C 0 1 N N N 13.016 -40.434 9.375 -3.233 0.466 0.914 C12 8JH 3 8JH C13 C4 C 0 1 N N N 13.990 -40.315 11.555 -4.970 -1.163 0.758 C13 8JH 4 8JH C14 C5 C 0 1 Y N N 15.485 -40.513 11.649 -6.274 -1.386 0.036 C14 8JH 5 8JH C15 C6 C 0 1 Y N N 16.285 -39.906 12.655 -6.286 -2.028 -1.188 C15 8JH 6 8JH C16 C7 C 0 1 Y N N 17.663 -40.126 12.695 -7.482 -2.232 -1.849 C16 8JH 7 8JH C19 C8 C 0 1 Y N N 16.123 -41.317 10.700 -7.459 -0.953 0.601 C19 8JH 8 8JH P01 P1 P 0 1 N N N 11.585 -38.717 6.056 -0.011 1.536 0.086 P01 8JH 9 8JH C01 C9 C 0 1 N N S 10.202 -38.781 3.730 2.587 1.496 -0.022 C01 8JH 10 8JH N01 N1 N 0 1 N N N 11.327 -39.275 4.540 1.456 1.977 0.783 N01 8JH 11 8JH O01 O1 O 0 1 N N N 12.556 -37.569 6.166 -0.163 2.220 -1.217 O01 8JH 12 8JH C02 C10 C 0 1 N N N 10.560 -38.841 2.240 3.728 2.513 0.043 C02 8JH 13 8JH N02 N2 N 0 1 N N N 9.163 -40.978 4.174 4.098 -0.462 -0.066 N02 8JH 14 8JH O02 O2 O 0 1 N N N 7.824 -39.163 3.921 2.514 -0.322 1.480 O02 8JH 15 8JH C03 C11 C 0 1 N N N 9.490 -38.310 1.284 3.278 3.827 -0.600 C03 8JH 16 8JH N03 N3 N 0 1 N N N 9.242 -45.721 1.746 7.861 -5.384 -0.142 N03 8JH 17 8JH O03 O3 O 0 1 N N N 10.192 -38.328 6.651 -0.042 -0.058 -0.137 O03 8JH 18 8JH C04 C12 C 0 1 N N N 9.813 -38.718 -0.165 4.362 4.889 -0.404 C04 8JH 19 8JH N04 N4 N 0 1 N N N 12.920 -39.735 8.229 -2.655 1.638 0.584 N04 8JH 20 8JH O04 O4 O 0 1 N N N 13.641 -39.676 10.313 -4.406 0.113 0.356 O04 8JH 21 8JH C05 C13 C 0 1 N N N 9.346 -36.787 1.398 3.042 3.609 -2.095 C05 8JH 22 8JH O05 O5 O 0 1 N N N 12.582 -41.550 9.449 -2.694 -0.273 1.714 O05 8JH 23 8JH C06 C14 C 0 1 N N N 8.952 -39.645 3.959 3.062 0.173 0.519 C06 8JH 24 8JH C07 C15 C 0 1 N N N 8.059 -41.891 4.380 4.560 -1.749 0.459 C07 8JH 25 8JH C08 C16 C 0 1 N N N 7.635 -42.563 3.089 5.738 -2.249 -0.380 C08 8JH 26 8JH C09 C17 C 0 1 N N N 8.717 -43.503 2.607 6.220 -3.593 0.170 C09 8JH 27 8JH C17 C18 C 0 1 Y N N 18.270 -40.957 11.747 -8.667 -1.794 -1.287 C17 8JH 28 8JH C18 C19 C 0 1 Y N N 17.490 -41.528 10.733 -8.656 -1.158 -0.060 C18 8JH 29 8JH H1 H1 H 0 1 N N N 8.030 -44.332 0.733 8.211 -3.369 -0.623 H1 8JH 30 8JH H2 H2 H 0 1 N N N 7.292 -45.074 2.193 7.080 -4.217 -1.704 H2 8JH 31 8JH H3 H3 H 0 1 N N N 11.391 -40.785 7.255 -1.266 1.518 2.151 H3 8JH 32 8JH H4 H4 H 0 1 N N N 12.941 -40.672 6.355 -1.357 3.101 1.342 H4 8JH 33 8JH H5 H5 H 0 1 N N N 13.655 -39.685 12.392 -5.146 -1.160 1.834 H5 8JH 34 8JH H6 H6 H 0 1 N N N 13.491 -41.294 11.611 -4.274 -1.963 0.506 H6 8JH 35 8JH H7 H7 H 0 1 N N N 15.823 -39.269 13.395 -5.361 -2.370 -1.627 H7 8JH 36 8JH H8 H8 H 0 1 N N N 18.262 -39.654 13.460 -7.492 -2.733 -2.806 H8 8JH 37 8JH H9 H9 H 0 1 N N N 15.536 -41.784 9.923 -7.451 -0.456 1.560 H9 8JH 38 8JH H10 H10 H 0 1 N N N 9.973 -37.740 4.003 2.269 1.373 -1.057 H10 8JH 39 8JH H11 H11 H 0 1 N N N 11.208 -40.265 4.618 1.521 1.642 1.733 H11 8JH 40 8JH H12 H12 H 0 1 N N N 10.755 -39.892 1.980 3.997 2.692 1.084 H12 8JH 41 8JH H13 H13 H 0 1 N N N 11.475 -38.250 2.087 4.593 2.124 -0.494 H13 8JH 42 8JH H14 H14 H 0 1 N N N 10.099 -41.330 4.189 4.537 -0.066 -0.836 H14 8JH 43 8JH H15 H15 H 0 1 N N N 8.528 -38.766 1.560 2.352 4.162 -0.131 H15 8JH 44 8JH H16 H16 H 0 1 N N N 8.923 -46.491 1.194 7.108 -6.055 -0.114 H16 8JH 45 8JH H17 H17 H 0 1 N N N 10.087 -45.357 1.354 8.639 -5.736 -0.680 H17 8JH 46 8JH H19 H19 H 0 1 N N N 10.222 -37.434 6.972 0.053 -0.571 0.677 H19 8JH 47 8JH H20 H20 H 0 1 N N N 9.912 -39.812 -0.225 4.041 5.824 -0.862 H20 8JH 48 8JH H21 H21 H 0 1 N N N 9.001 -38.386 -0.829 4.530 5.044 0.662 H21 8JH 49 8JH H22 H22 H 0 1 N N N 10.757 -38.247 -0.477 5.287 4.553 -0.872 H22 8JH 50 8JH H23 H23 H 0 1 N N N 13.372 -38.843 8.218 -3.085 2.228 -0.055 H23 8JH 51 8JH H24 H24 H 0 1 N N N 9.116 -36.517 2.439 3.967 3.273 -2.564 H24 8JH 52 8JH H25 H25 H 0 1 N N N 10.287 -36.306 1.094 2.270 2.852 -2.235 H25 8JH 53 8JH H26 H26 H 0 1 N N N 8.532 -36.446 0.742 2.721 4.544 -2.553 H26 8JH 54 8JH H27 H27 H 0 1 N N N 7.205 -41.330 4.787 4.878 -1.625 1.495 H27 8JH 55 8JH H28 H28 H 0 1 N N N 8.366 -42.664 5.100 3.747 -2.473 0.413 H28 8JH 56 8JH H29 H29 H 0 1 N N N 7.454 -41.795 2.323 5.420 -2.373 -1.415 H29 8JH 57 8JH H30 H30 H 0 1 N N N 6.710 -43.133 3.263 6.551 -1.524 -0.333 H30 8JH 58 8JH H31 H31 H 0 1 N N N 9.232 -43.912 3.489 5.407 -4.318 0.123 H31 8JH 59 8JH H32 H32 H 0 1 N N N 9.430 -42.923 2.002 6.538 -3.469 1.205 H32 8JH 60 8JH H33 H33 H 0 1 N N N 19.330 -41.156 11.797 -9.601 -1.953 -1.804 H33 8JH 61 8JH H34 H34 H 0 1 N N N 17.958 -42.136 9.973 -9.582 -0.819 0.381 H34 8JH 62 # 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 8JH C04 C03 SING N N 1 8JH C03 C05 SING N N 2 8JH C03 C02 SING N N 3 8JH N03 C10 SING N N 4 8JH C10 C09 SING N N 5 8JH C02 C01 SING N N 6 8JH C09 C08 SING N N 7 8JH C08 C07 SING N N 8 8JH C01 C06 SING N N 9 8JH C01 N01 SING N N 10 8JH O02 C06 DOUB N N 11 8JH C06 N02 SING N N 12 8JH N02 C07 SING N N 13 8JH N01 P01 SING N N 14 8JH P01 O01 DOUB N N 15 8JH P01 O03 SING N N 16 8JH P01 C11 SING N N 17 8JH C11 N04 SING N N 18 8JH N04 C12 SING N N 19 8JH C12 O05 DOUB N N 20 8JH C12 O04 SING N N 21 8JH O04 C13 SING N N 22 8JH C19 C18 DOUB Y N 23 8JH C19 C14 SING Y N 24 8JH C18 C17 SING Y N 25 8JH C13 C14 SING N N 26 8JH C14 C15 DOUB Y N 27 8JH C17 C16 DOUB Y N 28 8JH C15 C16 SING Y N 29 8JH C10 H1 SING N N 30 8JH C10 H2 SING N N 31 8JH C11 H3 SING N N 32 8JH C11 H4 SING N N 33 8JH C13 H5 SING N N 34 8JH C13 H6 SING N N 35 8JH C15 H7 SING N N 36 8JH C16 H8 SING N N 37 8JH C19 H9 SING N N 38 8JH C01 H10 SING N N 39 8JH N01 H11 SING N N 40 8JH C02 H12 SING N N 41 8JH C02 H13 SING N N 42 8JH N02 H14 SING N N 43 8JH C03 H15 SING N N 44 8JH N03 H16 SING N N 45 8JH N03 H17 SING N N 46 8JH O03 H19 SING N N 47 8JH C04 H20 SING N N 48 8JH C04 H21 SING N N 49 8JH C04 H22 SING N N 50 8JH N04 H23 SING N N 51 8JH C05 H24 SING N N 52 8JH C05 H25 SING N N 53 8JH C05 H26 SING N N 54 8JH C07 H27 SING N N 55 8JH C07 H28 SING N N 56 8JH C08 H29 SING N N 57 8JH C08 H30 SING N N 58 8JH C09 H31 SING N N 59 8JH C09 H32 SING N N 60 8JH C17 H33 SING N N 61 8JH C18 H34 SING N N 62 # 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 8JH InChI InChI 1.03 "InChI=1S/C19H33N4O5P/c1-15(2)12-17(18(24)21-11-7-6-10-20)23-29(26,27)14-22-19(25)28-13-16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14,20H2,1-2H3,(H,21,24)(H,22,25)(H2,23,26,27)/t17-/m0/s1" 8JH InChIKey InChI 1.03 NELYNJBBQIDLOY-KRWDZBQOSA-N 8JH SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCCN" 8JH SMILES CACTVS 3.385 "CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCCN" 8JH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)NCCCCN)NP(=O)(CNC(=O)OCc1ccccc1)O" 8JH SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NCCCCN)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 8JH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S})-1-(4-azanylbutylamino)-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 8JH "Create component" 2017-02-08 EBI 8JH "Initial release" 2017-06-21 RCSB #