data_8JQ # _chem_comp.id 8JQ _chem_comp.name "~{N}-[(2~{S})-1-(2-azanylethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H29 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 400.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8JQ _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 5N34 _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 8JQ C10 C1 C 0 1 N N N 12.840 40.180 -9.278 2.950 0.253 1.056 C10 8JQ 1 8JQ C11 C2 C 0 1 N N N 13.832 40.085 -11.448 4.967 1.175 0.174 C11 8JQ 2 8JQ C12 C3 C 0 1 Y N N 15.330 40.312 -11.535 6.284 0.718 -0.400 C12 8JQ 3 8JQ C13 C4 C 0 1 Y N N 15.992 41.088 -10.585 6.409 0.506 -1.760 C13 8JQ 4 8JQ C14 C5 C 0 1 Y N N 17.343 41.298 -10.671 7.617 0.087 -2.286 C14 8JQ 5 8JQ C15 C6 C 0 1 Y N N 18.107 40.759 -11.687 8.699 -0.120 -1.452 C15 8JQ 6 8JQ C16 C7 C 0 1 Y N N 17.484 39.950 -12.621 8.574 0.093 -0.091 C16 8JQ 7 8JQ O01 O1 O 0 1 N N N 12.400 37.325 -6.088 -0.416 -2.017 -0.036 O01 8JQ 8 8JQ P01 P1 P 0 1 N N N 11.437 38.470 -5.998 -0.424 -0.566 0.663 P01 8JQ 9 8JQ N01 N1 N 0 1 N N N 11.183 39.044 -4.464 -1.943 -0.271 1.325 N01 8JQ 10 8JQ C01 C8 C 0 1 N N S 10.051 38.571 -3.654 -2.996 -0.412 0.310 C01 8JQ 11 8JQ C02 C9 C 0 1 N N N 10.440 38.623 -2.178 -3.580 -1.825 0.375 C02 8JQ 12 8JQ C03 C10 C 0 1 N N N 9.381 38.059 -1.239 -4.575 -2.018 -0.771 C03 8JQ 13 8JQ C04 C11 C 0 1 N N N 9.248 36.547 -1.382 -3.826 -1.997 -2.105 C04 8JQ 14 8JQ C05 C12 C 0 1 N N N 9.677 38.453 0.198 -5.286 -3.363 -0.608 C05 8JQ 15 8JQ C06 C13 C 0 1 N N N 8.789 39.373 -3.884 -4.085 0.595 0.574 C06 8JQ 16 8JQ O02 O2 O 0 1 N N N 7.683 38.918 -3.807 -4.128 1.178 1.637 O02 8JQ 17 8JQ O03 O3 O 0 1 N N N 10.090 38.074 -6.575 -0.116 0.470 -0.347 O03 8JQ 18 8JQ C09 C14 C 0 1 N N N 12.112 39.897 -6.909 0.834 -0.521 1.982 C09 8JQ 19 8JQ N04 N2 N 0 1 N N N 12.766 39.428 -8.110 2.156 -0.778 1.406 N04 8JQ 20 8JQ O04 O4 O 0 1 N N N 13.510 39.434 -10.244 4.165 0.017 0.527 O04 8JQ 21 8JQ C17 C15 C 0 1 Y N N 16.100 39.724 -12.567 7.368 0.518 0.434 C17 8JQ 22 8JQ O05 O5 O 0 1 N N N 12.441 41.289 -9.390 2.568 1.395 1.214 O05 8JQ 23 8JQ N02 N3 N 0 1 N N N 9.044 40.707 -4.156 -5.012 0.847 -0.371 N02 8JQ 24 8JQ C07 C16 C 0 1 N N N 7.982 41.681 -4.329 -6.006 1.902 -0.159 C07 8JQ 25 8JQ C08 C17 C 0 1 N N N 7.937 42.496 -3.026 -6.933 1.982 -1.373 C08 8JQ 26 8JQ N03 N4 N 0 1 N N N 6.847 43.444 -2.962 -7.930 3.040 -1.161 N03 8JQ 27 8JQ H1 H1 H 0 1 N N N 13.314 41.055 -11.487 5.148 1.777 1.064 H1 8JQ 28 8JQ H2 H2 H 0 1 N N N 13.509 39.463 -12.296 4.436 1.772 -0.567 H2 8JQ 29 8JQ H3 H3 H 0 1 N N N 15.434 41.529 -9.772 5.563 0.667 -2.412 H3 8JQ 30 8JQ H4 H4 H 0 1 N N N 17.826 41.905 -9.920 7.714 -0.080 -3.349 H4 8JQ 31 8JQ H5 H5 H 0 1 N N N 19.165 40.964 -11.751 9.643 -0.448 -1.862 H5 8JQ 32 8JQ H6 H6 H 0 1 N N N 18.070 39.487 -13.401 9.421 -0.064 0.560 H6 8JQ 33 8JQ H7 H7 H 0 1 N N N 11.970 36.580 -6.490 -0.533 -2.752 0.581 H7 8JQ 34 8JQ H8 H8 H 0 1 N N N 12.011 38.837 -3.943 -2.117 -0.876 2.114 H8 8JQ 35 8JQ H9 H9 H 0 1 N N N 9.844 37.523 -3.914 -2.572 -0.239 -0.679 H9 8JQ 36 8JQ H10 H10 H 0 1 N N N 11.366 38.044 -2.043 -2.776 -2.555 0.285 H10 8JQ 37 8JQ H11 H11 H 0 1 N N N 10.621 39.673 -1.905 -4.091 -1.963 1.327 H11 8JQ 38 8JQ H12 H12 H 0 1 N N N 8.415 38.507 -1.517 -5.310 -1.214 -0.754 H12 8JQ 39 8JQ H13 H13 H 0 1 N N N 8.476 36.179 -0.690 -3.144 -2.845 -2.153 H13 8JQ 40 8JQ H14 H14 H 0 1 N N N 8.962 36.300 -2.415 -4.542 -2.060 -2.925 H14 8JQ 41 8JQ H15 H15 H 0 1 N N N 10.210 36.070 -1.145 -3.259 -1.069 -2.189 H15 8JQ 42 8JQ H16 H16 H 0 1 N N N 8.903 38.037 0.860 -5.820 -3.378 0.343 H16 8JQ 43 8JQ H17 H17 H 0 1 N N N 10.661 38.058 0.491 -5.995 -3.500 -1.424 H17 8JQ 44 8JQ H18 H18 H 0 1 N N N 9.682 39.550 0.284 -4.551 -4.167 -0.625 H18 8JQ 45 8JQ H19 H19 H 0 1 N N N 12.840 40.426 -6.277 0.828 0.461 2.456 H19 8JQ 46 8JQ H20 H20 H 0 1 N N N 11.294 40.582 -7.179 0.607 -1.284 2.727 H20 8JQ 47 8JQ H21 H21 H 0 1 N N N 13.185 38.520 -8.101 2.459 -1.690 1.276 H21 8JQ 48 8JQ H22 H22 H 0 1 N N N 15.624 39.103 -13.311 7.270 0.684 1.496 H22 8JQ 49 8JQ H23 H23 H 0 1 N N N 9.994 41.010 -4.236 -5.021 0.331 -1.192 H23 8JQ 50 8JQ H24 H24 H 0 1 N N N 8.202 42.338 -5.183 -6.593 1.675 0.731 H24 8JQ 51 8JQ H25 H25 H 0 1 N N N 7.021 41.173 -4.495 -5.499 2.858 -0.025 H25 8JQ 52 8JQ H26 H26 H 0 1 N N N 7.836 41.796 -2.184 -6.346 2.210 -2.264 H26 8JQ 53 8JQ H27 H27 H 0 1 N N N 8.883 43.050 -2.932 -7.440 1.026 -1.507 H27 8JQ 54 8JQ H28 H28 H 0 1 N N N 6.882 43.934 -2.091 -7.483 3.924 -0.970 H28 8JQ 55 8JQ H29 H29 H 0 1 N N N 6.928 44.096 -3.715 -8.554 3.113 -1.950 H29 8JQ 56 # 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 8JQ C16 C17 DOUB Y N 1 8JQ C16 C15 SING Y N 2 8JQ C17 C12 SING Y N 3 8JQ C15 C14 DOUB Y N 4 8JQ C12 C11 SING N N 5 8JQ C12 C13 DOUB Y N 6 8JQ C11 O04 SING N N 7 8JQ C14 C13 SING Y N 8 8JQ O04 C10 SING N N 9 8JQ O05 C10 DOUB N N 10 8JQ C10 N04 SING N N 11 8JQ N04 C09 SING N N 12 8JQ C09 P01 SING N N 13 8JQ O03 P01 DOUB N N 14 8JQ O01 P01 SING N N 15 8JQ P01 N01 SING N N 16 8JQ N01 C01 SING N N 17 8JQ C07 N02 SING N N 18 8JQ C07 C08 SING N N 19 8JQ N02 C06 SING N N 20 8JQ C06 O02 DOUB N N 21 8JQ C06 C01 SING N N 22 8JQ C01 C02 SING N N 23 8JQ C08 N03 SING N N 24 8JQ C02 C03 SING N N 25 8JQ C04 C03 SING N N 26 8JQ C03 C05 SING N N 27 8JQ C11 H1 SING N N 28 8JQ C11 H2 SING N N 29 8JQ C13 H3 SING N N 30 8JQ C14 H4 SING N N 31 8JQ C15 H5 SING N N 32 8JQ C16 H6 SING N N 33 8JQ O01 H7 SING N N 34 8JQ N01 H8 SING N N 35 8JQ C01 H9 SING N N 36 8JQ C02 H10 SING N N 37 8JQ C02 H11 SING N N 38 8JQ C03 H12 SING N N 39 8JQ C04 H13 SING N N 40 8JQ C04 H14 SING N N 41 8JQ C04 H15 SING N N 42 8JQ C05 H16 SING N N 43 8JQ C05 H17 SING N N 44 8JQ C05 H18 SING N N 45 8JQ C09 H19 SING N N 46 8JQ C09 H20 SING N N 47 8JQ N04 H21 SING N N 48 8JQ C17 H22 SING N N 49 8JQ N02 H23 SING N N 50 8JQ C07 H24 SING N N 51 8JQ C07 H25 SING N N 52 8JQ C08 H26 SING N N 53 8JQ C08 H27 SING N N 54 8JQ N03 H28 SING N N 55 8JQ N03 H29 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 8JQ InChI InChI 1.03 "InChI=1S/C17H29N4O5P/c1-13(2)10-15(16(22)19-9-8-18)21-27(24,25)12-20-17(23)26-11-14-6-4-3-5-7-14/h3-7,13,15H,8-12,18H2,1-2H3,(H,19,22)(H,20,23)(H2,21,24,25)/t15-/m0/s1" 8JQ InChIKey InChI 1.03 PVGHXKGUTYHASF-HNNXBMFYSA-N 8JQ SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCN" 8JQ SMILES CACTVS 3.385 "CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCN" 8JQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)NCCN)NP(=O)(CNC(=O)OCc1ccccc1)O" 8JQ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NCCN)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 8JQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S})-1-(2-azanylethylamino)-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 8JQ "Create component" 2017-02-08 EBI 8JQ "Initial release" 2017-06-21 RCSB #