data_KH4 # _chem_comp.id KH4 _chem_comp.name "S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H25 N4 O8 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-03 _chem_comp.pdbx_modified_date 2014-07-18 _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 452.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4PWV _chem_comp.pdbx_subcomponent_list "2JD BAL 2JE" _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 KH4 C16 C16 C 0 1 N N N 1.460 39.095 190.264 -3.031 -1.742 -0.482 C16 2JD 1 KH4 O3 O3 O 0 1 N N N 0.504 38.447 189.837 -2.991 -2.716 0.240 O3 2JD 2 KH4 C17 C17 C 0 1 N N R 1.444 39.683 191.644 -4.352 -1.263 -1.028 C17 2JD 3 KH4 O4 O4 O 0 1 N N N 2.362 40.777 191.528 -4.120 -0.293 -2.052 O4 2JD 4 KH4 C18 C18 C 0 1 N N N 1.506 38.828 192.879 -5.170 -0.630 0.099 C18 2JD 5 KH4 C19 C19 C 0 1 N N N 0.331 37.903 192.959 -6.444 -0.012 -0.481 C19 2JD 6 KH4 C20 C20 C 0 1 N N N 2.746 37.991 192.858 -5.545 -1.704 1.122 C20 2JD 7 KH4 C21 C21 C 0 1 N N N 1.511 39.703 194.096 -4.340 0.459 0.782 C21 2JD 8 KH4 P P P 0 1 N N N -2.394 38.040 193.026 -8.614 1.324 0.323 P 2JD 9 KH4 O1P O1P O 0 1 N N N -3.333 39.331 193.227 -9.540 0.408 -0.381 O1P 2JD 10 KH4 O2P O2P O 0 1 N N N -0.909 38.529 192.652 -7.208 0.580 0.572 O2P 2JD 11 KH4 O3P O3P O 0 1 N N N -2.991 37.135 191.832 -8.375 2.638 -0.575 O3P 2JD 12 KH4 OXT OXT O 0 1 N Y N ? ? ? -9.254 1.749 1.738 OXT 2JD 13 KH4 N2 N2 N 0 1 N N N 2.643 39.311 189.456 -1.895 -1.089 -0.797 N BAL 14 KH4 C15 C15 C 0 1 N N N 2.790 38.770 188.123 -0.628 -1.485 -0.178 CB BAL 15 KH4 C14 C14 C 0 1 N N N 3.964 37.783 188.127 0.497 -0.590 -0.703 CA BAL 16 KH4 C13 C13 C 0 1 N N N 5.237 38.551 187.967 1.801 -0.997 -0.067 C BAL 17 KH4 O2 O2 O 0 1 N N N 5.223 39.643 187.394 1.828 -1.912 0.728 O BAL 18 KH4 C4 C4 C 0 1 Y N N 13.311 40.047 185.820 10.370 1.647 -0.470 C4 2JE 19 KH4 N3 N3 N 0 1 Y N N 14.438 39.314 185.597 11.552 1.293 0.102 N3 2JE 20 KH4 C2 C2 C 0 1 Y N N 14.113 37.986 185.665 11.307 0.257 0.946 C2 2JE 21 KH4 N4 N4 N 0 1 Y N N 12.774 37.839 185.925 10.037 -0.029 0.910 N4 2JE 22 KH4 C5 C5 C 0 1 Y N N 12.224 39.080 186.033 9.420 0.812 0.042 C5 2JE 23 KH4 O6 O6 O 0 1 N N N 10.263 40.380 186.415 7.547 1.637 -1.079 O6 2JE 24 KH4 C22 C22 C 0 1 N N N 10.758 39.249 186.319 7.983 0.826 -0.284 C22 2JE 25 KH4 S1 S1 S 0 1 N N N 9.753 37.771 186.535 6.896 -0.334 0.477 S1 2JE 26 KH4 C11 C11 C 0 1 N N N 8.159 38.629 186.841 5.330 0.155 -0.287 C11 2JE 27 KH4 C12 C12 C 0 1 N N N 7.694 38.660 188.315 4.205 -0.739 0.237 C12 2JE 28 KH4 N1 N1 N 0 1 N N N 6.395 38.019 188.449 2.937 -0.344 -0.381 N1 2JE 29 KH4 H15 H15 H 0 1 N N N 0.456 40.163 191.710 -4.900 -2.107 -1.446 H15 2JD 30 KH4 H16 H16 H 0 1 N N N 2.427 41.226 192.363 -3.636 0.488 -1.751 H16 2JD 31 KH4 H17 H17 H 0 1 N N N 0.274 37.501 193.981 -6.177 0.753 -1.210 H17 2JD 32 KH4 H18 H18 H 0 1 N N N 0.489 37.078 192.249 -7.035 -0.787 -0.968 H18 2JD 33 KH4 H19 H19 H 0 1 N N N 2.784 37.369 193.764 -4.640 -2.089 1.592 H19 2JD 34 KH4 H20 H20 H 0 1 N N N 2.736 37.344 191.969 -6.193 -1.270 1.884 H20 2JD 35 KH4 H21 H21 H 0 1 N N N 3.629 38.645 192.825 -6.069 -2.517 0.620 H21 2JD 36 KH4 H22 H22 H 0 1 N N N 1.556 39.076 194.999 -4.074 1.224 0.053 H22 2JD 37 KH4 H23 H23 H 0 1 N N N 2.387 40.367 194.066 -4.923 0.910 1.585 H23 2JD 38 KH4 H24 H24 H 0 1 N N N 0.593 40.308 194.116 -3.433 0.018 1.195 H24 2JD 39 KH4 H27 H27 H 0 1 N Y N ? ? ? -10.104 2.204 1.665 H27 2JD 40 KH4 H4 H4 H 0 1 N N N -3.776 37.544 191.486 -7.777 3.284 -0.174 H4 2JD 41 KH4 H14 H14 H 0 1 N N N 3.389 39.857 189.836 -1.917 -0.357 -1.433 H BAL 42 KH4 H13 H13 H 0 1 N N N 1.867 38.248 187.830 -0.702 -1.377 0.904 HB3 BAL 43 KH4 H12 H12 H 0 1 N N N 2.992 39.585 187.412 -0.411 -2.524 -0.426 HB2 BAL 44 KH4 H10 H10 H 0 1 N N N 3.853 37.073 187.294 0.281 0.449 -0.455 HA1 BAL 45 KH4 H11 H11 H 0 1 N N N 3.981 37.232 189.079 0.572 -0.697 -1.785 HA2 BAL 46 KH4 H1 H1 H 0 1 N N N 13.232 41.124 185.837 10.213 2.439 -1.187 H1 2JE 47 KH4 H2 H2 H 0 1 N N N 15.349 39.684 185.414 12.414 1.705 -0.063 H2 2JE 48 KH4 H3 H3 H 0 1 N N N 14.810 37.172 185.533 12.046 -0.248 1.549 H3 2JE 49 KH4 H5 H5 H 0 1 N N N 8.261 39.668 186.496 5.113 1.194 -0.040 H5 2JE 50 KH4 H6 H6 H 0 1 N N N 7.382 38.121 186.251 5.404 0.048 -1.370 H6 2JE 51 KH4 H7 H7 H 0 1 N N N 8.427 38.127 188.938 4.422 -1.778 -0.010 H7 2JE 52 KH4 H8 H8 H 0 1 N N N 7.619 39.705 188.650 4.130 -0.632 1.320 H8 2JE 53 KH4 H9 H9 H 0 1 N N N 6.349 37.139 188.921 2.916 0.389 -1.017 H9 2JE 54 # 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 KH4 N3 C2 SING Y N 1 KH4 N3 C4 SING Y N 2 KH4 C2 N4 DOUB Y N 3 KH4 C4 C5 DOUB Y N 4 KH4 N4 C5 SING Y N 5 KH4 C5 C22 SING N N 6 KH4 C22 O6 DOUB N N 7 KH4 C22 S1 SING N N 8 KH4 S1 C11 SING N N 9 KH4 C11 C12 SING N N 10 KH4 O2 C13 DOUB N N 11 KH4 C13 C14 SING N N 12 KH4 C13 N1 SING N N 13 KH4 C15 C14 SING N N 14 KH4 C15 N2 SING N N 15 KH4 C12 N1 SING N N 16 KH4 N2 C16 SING N N 17 KH4 O3 C16 DOUB N N 18 KH4 C16 C17 SING N N 19 KH4 O4 C17 SING N N 20 KH4 C17 C18 SING N N 21 KH4 O3P P SING N N 22 KH4 O2P C19 SING N N 23 KH4 O2P P SING N N 24 KH4 C20 C18 SING N N 25 KH4 C18 C19 SING N N 26 KH4 C18 C21 SING N N 27 KH4 P O1P DOUB N N 28 KH4 C4 H1 SING N N 29 KH4 N3 H2 SING N N 30 KH4 C2 H3 SING N N 31 KH4 C11 H5 SING N N 32 KH4 C11 H6 SING N N 33 KH4 C12 H7 SING N N 34 KH4 C12 H8 SING N N 35 KH4 N1 H9 SING N N 36 KH4 C14 H10 SING N N 37 KH4 C14 H11 SING N N 38 KH4 C15 H12 SING N N 39 KH4 C15 H13 SING N N 40 KH4 N2 H14 SING N N 41 KH4 C17 H15 SING N N 42 KH4 O4 H16 SING N N 43 KH4 C19 H17 SING N N 44 KH4 C19 H18 SING N N 45 KH4 C20 H19 SING N N 46 KH4 C20 H20 SING N N 47 KH4 C20 H21 SING N N 48 KH4 C21 H22 SING N N 49 KH4 C21 H23 SING N N 50 KH4 C21 H24 SING N N 51 KH4 P OXT SING N N 52 KH4 OXT H27 SING N N 53 KH4 O3P H4 SING N N 54 # 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 KH4 SMILES ACDLabs 12.01 "O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ncnc1" KH4 InChI InChI 1.03 "InChI=1S/C15H25N4O8PS/c1-15(2,8-27-28(24,25)26)12(21)13(22)18-4-3-11(20)17-5-6-29-14(23)10-7-16-9-19-10/h7,9,12,21H,3-6,8H2,1-2H3,(H,16,19)(H,17,20)(H,18,22)(H2,24,25,26)/t12-/m0/s1" KH4 InChIKey InChI 1.03 MLKHCPZWKVOVCY-LBPRGKRZSA-N KH4 SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1" KH4 SMILES CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1" KH4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1)O" KH4 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1)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 KH4 "SYSTEMATIC NAME" ACDLabs 12.01 "S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate" KH4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "S-[2-[3-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 1H-imidazole-4-carbothioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KH4 "Create component" 2014-04-03 RCSB KH4 "Initial release" 2014-07-23 RCSB #