data_4EM # _chem_comp.id 4EM _chem_comp.name "(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1H-pyrrol-2-ylcarbonyl)amino]ethyl}amino)propyl]amino}butyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H27 N4 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-21 _chem_comp.pdbx_modified_date 2015-09-11 _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 434.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4EM _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 2N5I _chem_comp.pdbx_subcomponent_list ? _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 4EM P24 P24 P 0 1 N N N 3.946 -13.153 7.524 5.705 -2.580 -0.139 P24 4EM 1 4EM O25 O25 O 0 1 N N N 4.116 -14.485 6.891 4.447 -2.948 -0.826 O25 4EM 2 4EM O26 O26 O 0 1 N N N 5.058 -12.722 8.408 6.899 -2.492 -1.216 O26 4EM 3 4EM O27 O27 O 0 1 N N N 2.544 -13.077 8.285 5.525 -1.152 0.581 O27 4EM 4 4EM C28 C28 C 0 1 N N N 2.308 -12.175 9.373 5.104 0.023 -0.115 C28 4EM 5 4EM C29 C29 C 0 1 N N N 0.804 -12.137 9.667 5.038 1.199 0.863 C29 4EM 6 4EM C30 C30 C 0 1 N N N 0.044 -11.544 8.471 4.038 0.880 1.976 C30 4EM 7 4EM C31 C31 C 0 1 N N N 0.553 -11.235 10.884 6.422 1.434 1.472 C31 4EM 8 4EM C32 C32 C 0 1 N N R 0.315 -13.564 9.958 4.588 2.457 0.118 C32 4EM 9 4EM O33 O33 O 0 1 N N N 0.923 -14.085 11.155 5.585 2.829 -0.835 O33 4EM 10 4EM C34 C34 C 0 1 N N N -1.201 -13.588 10.134 3.290 2.180 -0.596 C34 4EM 11 4EM O35 O35 O 0 1 N N N -1.919 -13.788 9.146 3.261 2.139 -1.808 O35 4EM 12 4EM N36 N36 N 0 1 N N N -1.721 -13.429 11.360 2.161 1.978 0.112 N36 4EM 13 4EM C37 C37 C 0 1 N N N -3.171 -13.394 11.561 0.920 1.613 -0.577 C37 4EM 14 4EM C38 C38 C 0 1 N N N -3.579 -11.927 11.655 -0.202 1.444 0.450 C38 4EM 15 4EM C39 C39 C 0 1 N N N -5.054 -11.701 11.438 -1.478 1.069 -0.258 C39 4EM 16 4EM O40 O40 O 0 1 N N N -5.872 -11.544 12.351 -1.490 0.949 -1.465 O40 4EM 17 4EM N41 N41 N 0 1 N N N -5.321 -11.701 10.126 -2.607 0.867 0.450 N41 4EM 18 4EM C42 C42 C 0 1 N N N -6.583 -11.490 9.442 -3.848 0.502 -0.238 C42 4EM 19 4EM C43 C43 C 0 1 N N N -6.508 -12.095 8.037 -4.970 0.333 0.789 C43 4EM 20 4EM N44 N44 N 0 1 N N N -5.429 -11.604 7.414 -6.210 -0.032 0.100 N44 4EM 21 4EM C45 C45 C 0 1 N N N -5.181 -10.309 7.183 -7.339 -0.234 0.808 C45 4EM 22 4EM O46 O46 O 0 1 N N N -5.934 -9.380 7.469 -7.328 -0.113 2.019 O46 4EM 23 4EM C47 C47 C 0 1 Y N N -4.027 -10.097 6.569 -8.582 -0.599 0.119 C47 4EM 24 4EM C49 C49 C 0 1 Y N N -3.219 -9.068 6.808 -9.804 -0.835 0.713 C49 4EM 25 4EM C51 C51 C 0 1 Y N N -2.070 -9.329 6.186 -10.703 -1.149 -0.310 C51 4EM 26 4EM C50 C50 C 0 1 Y N N -2.191 -10.491 5.554 -10.030 -1.101 -1.485 C50 4EM 27 4EM N48 N48 N 0 1 Y N N -3.403 -10.975 5.795 -8.741 -0.763 -1.238 N48 4EM 28 4EM H26 H26 H 0 1 N N N 5.727 -13.396 8.427 7.755 -2.254 -0.835 H26 4EM 29 4EM H281 H282 H 0 0 N N N 2.850 -12.522 10.265 5.817 0.250 -0.908 H281 4EM 30 4EM H283 H283 H 0 0 N N N 2.657 -11.168 9.100 4.119 -0.145 -0.549 H283 4EM 31 4EM H303 H303 H 0 0 N N N -1.033 -11.522 8.694 4.416 0.053 2.578 H303 4EM 32 4EM H301 H301 H 0 0 N N N 0.400 -10.520 8.282 3.906 1.758 2.608 H301 4EM 33 4EM H302 H302 H 0 0 N N N 0.221 -12.164 7.580 3.081 0.602 1.536 H302 4EM 34 4EM H312 H312 H 0 0 N N N 1.088 -11.638 11.757 7.116 1.741 0.689 H312 4EM 35 4EM H313 H313 H 0 0 N N N 0.917 -10.219 10.669 6.357 2.217 2.227 H313 4EM 36 4EM H311 H311 H 0 0 N N N -0.525 -11.201 11.099 6.778 0.513 1.933 H311 4EM 37 4EM H32 H32 H 0 1 N N N 0.577 -14.202 9.101 4.444 3.269 0.830 H32 4EM 38 4EM H33 H33 H 0 1 N N N 0.606 -14.966 11.314 5.765 2.152 -1.501 H33 4EM 39 4EM H36 H36 H 0 1 N N N -1.111 -13.333 12.147 2.170 2.074 1.077 H36 4EM 40 4EM H373 H373 H 0 0 N N N -3.681 -13.873 10.712 0.651 2.400 -1.282 H373 4EM 41 4EM H372 H372 H 0 0 N N N -3.435 -13.919 12.491 1.065 0.677 -1.114 H372 4EM 42 4EM H382 H382 H 0 0 N N N -3.024 -11.361 10.893 0.067 0.658 1.156 H382 4EM 43 4EM H383 H383 H 0 0 N N N -3.312 -11.554 12.655 -0.347 2.381 0.988 H383 4EM 44 4EM H41 H41 H 0 1 N N N -4.536 -11.871 9.531 -2.598 0.963 1.415 H41 4EM 45 4EM H423 H423 H 0 0 N N N -6.784 -10.411 9.367 -4.117 1.288 -0.944 H423 4EM 46 4EM H422 H422 H 0 0 N N N -7.392 -11.975 10.008 -3.703 -0.435 -0.776 H422 4EM 47 4EM H433 H433 H 0 0 N N N -7.414 -11.831 7.472 -4.701 -0.453 1.494 H433 4EM 48 4EM H432 H432 H 0 0 N N N -6.427 -13.190 8.109 -5.114 1.270 1.326 H432 4EM 49 4EM H44 H44 H 0 1 N N N -4.749 -12.263 7.093 -6.220 -0.128 -0.865 H44 4EM 50 4EM H49 H49 H 0 1 N N N -3.450 -8.190 7.393 -10.024 -0.786 1.769 H49 4EM 51 4EM H51 H51 H 0 1 N N N -1.190 -8.703 6.194 -11.749 -1.388 -0.186 H51 4EM 52 4EM H50 H50 H 0 1 N N N -1.432 -10.962 4.947 -10.453 -1.295 -2.460 H50 4EM 53 4EM H48 H48 H 0 1 N N N -3.776 -11.839 5.457 -8.046 -0.660 -1.906 H48 4EM 54 4EM O24 O24 O 0 1 N Y N ? ? ? 6.060 -3.697 0.965 O24 4EM 55 4EM H24 H24 H 0 1 N Y N ? ? ? 6.182 -4.585 0.601 H24 4EM 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 4EM C50 N48 SING Y N 1 4EM C50 C51 DOUB Y N 2 4EM N48 C47 SING Y N 3 4EM C51 C49 SING Y N 4 4EM C47 C49 DOUB Y N 5 4EM C47 C45 SING N N 6 4EM O25 P24 DOUB N N 7 4EM C45 N44 SING N N 8 4EM C45 O46 DOUB N N 9 4EM N44 C43 SING N N 10 4EM P24 O27 SING N N 11 4EM P24 O26 SING N N 12 4EM C43 C42 SING N N 13 4EM O27 C28 SING N N 14 4EM C30 C29 SING N N 15 4EM O35 C34 DOUB N N 16 4EM C28 C29 SING N N 17 4EM C42 N41 SING N N 18 4EM C29 C32 SING N N 19 4EM C29 C31 SING N N 20 4EM C32 C34 SING N N 21 4EM C32 O33 SING N N 22 4EM N41 C39 SING N N 23 4EM C34 N36 SING N N 24 4EM N36 C37 SING N N 25 4EM C39 C38 SING N N 26 4EM C39 O40 DOUB N N 27 4EM C37 C38 SING N N 28 4EM O26 H26 SING N N 29 4EM C28 H281 SING N N 30 4EM C28 H283 SING N N 31 4EM C30 H303 SING N N 32 4EM C30 H301 SING N N 33 4EM C30 H302 SING N N 34 4EM C31 H312 SING N N 35 4EM C31 H313 SING N N 36 4EM C31 H311 SING N N 37 4EM C32 H32 SING N N 38 4EM O33 H33 SING N N 39 4EM N36 H36 SING N N 40 4EM C37 H373 SING N N 41 4EM C37 H372 SING N N 42 4EM C38 H382 SING N N 43 4EM C38 H383 SING N N 44 4EM N41 H41 SING N N 45 4EM C42 H423 SING N N 46 4EM C42 H422 SING N N 47 4EM C43 H433 SING N N 48 4EM C43 H432 SING N N 49 4EM N44 H44 SING N N 50 4EM C49 H49 SING N N 51 4EM C51 H51 SING N N 52 4EM C50 H50 SING N N 53 4EM N48 H48 SING N N 54 4EM P24 O24 SING N N 55 4EM O24 H24 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 4EM SMILES ACDLabs 12.01 "P(OCC(C(C(NCCC(=O)NCCNC(=O)c1cccn1)=O)O)(C)C)(O)(O)=O" 4EM InChI InChI 1.03 "InChI=1S/C16H27N4O8P/c1-16(2,10-28-29(25,26)27)13(22)15(24)19-7-5-12(21)18-8-9-20-14(23)11-4-3-6-17-11/h3-4,6,13,17,22H,5,7-10H2,1-2H3,(H,18,21)(H,19,24)(H,20,23)(H2,25,26,27)/t13-/m0/s1" 4EM InChIKey InChI 1.03 ZAIDVOYGNFDUKJ-ZDUSSCGKSA-N 4EM SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)c1[nH]ccc1" 4EM SMILES CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)c1[nH]ccc1" 4EM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)c1ccc[nH]1)O" 4EM SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)c1ccc[nH]1)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 4EM "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1H-pyrrol-2-ylcarbonyl)amino]ethyl}amino)propyl]amino}butyl dihydrogen phosphate" 4EM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(1H-pyrrol-2-ylcarbonylamino)ethylamino]propyl]amino]butyl] dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4EM "Create component" 2015-07-21 RCSB 4EM "Initial release" 2015-09-16 RCSB #