data_0OR # _chem_comp.id 0OR _chem_comp.name "N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H20 N2 O10 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-20 _chem_comp.pdbx_modified_date 2013-03-15 _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 378.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0OR _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 4F0X _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 0OR O19 O19 O 0 1 N N N -42.548 60.528 74.403 5.742 -0.275 0.232 O19 0OR 1 0OR P20 P20 P 0 1 N N N -41.543 59.491 73.958 4.849 0.996 -0.189 P20 0OR 2 0OR O21 O21 O 0 1 N N N -40.760 59.886 72.731 4.849 1.985 0.912 O21 0OR 3 0OR O22 O22 O 0 1 N N N -40.727 58.895 75.086 5.465 1.669 -1.516 O22 0OR 4 0OR O23 O23 O 0 1 N N N -42.438 58.280 73.395 3.339 0.519 -0.482 O23 0OR 5 0OR P24 P24 P 0 1 N N N -42.873 57.060 74.346 2.075 0.173 0.453 P24 0OR 6 0OR O25 O25 O 0 1 N N N -41.659 56.186 74.572 2.534 -0.572 1.648 O25 0OR 7 0OR O26 O26 O 0 1 N N N -43.635 57.628 75.522 1.358 1.539 0.914 O26 0OR 8 0OR O27 O27 O 0 1 N N N -43.879 56.243 73.398 1.028 -0.730 -0.373 O27 0OR 9 0OR C28 C28 C 0 1 N N N -45.278 56.179 73.676 -0.149 -1.289 0.213 C28 0OR 10 0OR C29 C29 C 0 1 N N N -46.044 55.524 72.535 -0.915 -2.086 -0.844 C29 0OR 11 0OR C30 C30 C 0 1 N N N -46.465 54.146 73.032 -1.309 -1.160 -1.996 C30 0OR 12 0OR C31 C31 C 0 1 N N N -45.098 55.316 71.350 -0.027 -3.213 -1.376 C31 0OR 13 0OR C32 C32 C 0 1 N N R -47.295 56.372 72.210 -2.176 -2.684 -0.216 C32 0OR 14 0OR O33 O33 O 0 1 N N N -47.171 57.764 72.548 -1.806 -3.650 0.769 O33 0OR 15 0OR C34 C34 C 0 1 N N N -47.712 56.284 70.773 -2.983 -1.589 0.432 C34 0OR 16 0OR O35 O35 O 0 1 N N N -47.279 57.103 69.970 -3.093 -1.550 1.639 O35 0OR 17 0OR N36 N36 N 0 1 N N N -48.519 55.254 70.495 -3.582 -0.652 -0.330 N36 0OR 18 0OR C37 C37 C 0 1 N N N -49.178 54.777 69.281 -4.285 0.467 0.303 C37 0OR 19 0OR C38 C38 C 0 1 N N N -48.375 55.155 68.042 -4.870 1.378 -0.778 C38 0OR 20 0OR C39 C39 C 0 1 N N N -48.708 54.265 66.865 -5.593 2.529 -0.128 C39 0OR 21 0OR O40 O40 O 0 1 N N N -48.247 54.538 65.774 -5.636 2.612 1.082 O40 0OR 22 0OR N41 N41 N 0 1 N N N -49.460 53.183 67.061 -6.192 3.466 -0.890 N41 0OR 23 0OR H1 H1 H 0 1 N N N -42.514 61.274 73.816 5.787 -0.966 -0.444 H1 0OR 24 0OR H2 H2 H 0 1 N N N -39.812 58.862 74.833 6.375 1.981 -1.412 H2 0OR 25 0OR H3 H3 H 0 1 N N N -43.226 57.345 76.331 1.032 2.078 0.182 H3 0OR 26 0OR H4 H4 H 0 1 N N N -45.660 57.200 73.824 0.131 -1.949 1.034 H4 0OR 27 0OR H5 H5 H 0 1 N N N -45.434 55.593 74.594 -0.782 -0.486 0.592 H5 0OR 28 0OR H6 H6 H 0 1 N N N -47.148 54.257 73.887 -0.412 -0.823 -2.515 H6 0OR 29 0OR H7 H7 H 0 1 N N N -46.976 53.605 72.222 -1.951 -1.699 -2.693 H7 0OR 30 0OR H8 H8 H 0 1 N N N -45.574 53.581 73.345 -1.845 -0.297 -1.601 H8 0OR 31 0OR H9 H9 H 0 1 N N N -44.240 54.706 71.668 0.898 -2.791 -1.768 H9 0OR 32 0OR H10 H10 H 0 1 N N N -45.634 54.801 70.539 0.204 -3.906 -0.567 H10 0OR 33 0OR H11 H11 H 0 1 N N N -44.740 56.292 70.991 -0.551 -3.743 -2.171 H11 0OR 34 0OR H12 H12 H 0 1 N N N -48.118 55.955 72.809 -2.774 -3.166 -0.990 H12 0OR 35 0OR H13 H13 H 0 1 N N N -47.144 58.282 71.752 -1.271 -3.291 1.491 H13 0OR 36 0OR H14 H14 H 0 1 N N N -48.714 54.685 71.294 -3.548 -0.719 -1.297 H14 0OR 37 0OR H15 H15 H 0 1 N N N -50.179 55.229 69.213 -5.090 0.083 0.929 H15 0OR 38 0OR H16 H16 H 0 1 N N N -49.272 53.682 69.329 -3.586 1.034 0.917 H16 0OR 39 0OR H17 H17 H 0 1 N N N -47.303 55.059 68.269 -4.065 1.762 -1.405 H17 0OR 40 0OR H18 H18 H 0 1 N N N -48.601 56.198 67.775 -5.569 0.811 -1.393 H18 0OR 41 0OR H19 H19 H 0 1 N N N -49.660 52.568 66.298 -6.157 3.399 -1.857 H19 0OR 42 0OR H20 H20 H 0 1 N N N -49.825 52.986 67.971 -6.657 4.207 -0.471 H20 0OR 43 # 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 0OR O40 C39 DOUB N N 1 0OR C39 N41 SING N N 2 0OR C39 C38 SING N N 3 0OR C38 C37 SING N N 4 0OR C37 N36 SING N N 5 0OR O35 C34 DOUB N N 6 0OR N36 C34 SING N N 7 0OR C34 C32 SING N N 8 0OR C31 C29 SING N N 9 0OR C32 C29 SING N N 10 0OR C32 O33 SING N N 11 0OR C29 C30 SING N N 12 0OR C29 C28 SING N N 13 0OR O21 P20 DOUB N N 14 0OR O23 P20 SING N N 15 0OR O23 P24 SING N N 16 0OR O27 C28 SING N N 17 0OR O27 P24 SING N N 18 0OR P20 O19 SING N N 19 0OR P20 O22 SING N N 20 0OR P24 O25 DOUB N N 21 0OR P24 O26 SING N N 22 0OR O19 H1 SING N N 23 0OR O22 H2 SING N N 24 0OR O26 H3 SING N N 25 0OR C28 H4 SING N N 26 0OR C28 H5 SING N N 27 0OR C30 H6 SING N N 28 0OR C30 H7 SING N N 29 0OR C30 H8 SING N N 30 0OR C31 H9 SING N N 31 0OR C31 H10 SING N N 32 0OR C31 H11 SING N N 33 0OR C32 H12 SING N N 34 0OR O33 H13 SING N N 35 0OR N36 H14 SING N N 36 0OR C37 H15 SING N N 37 0OR C37 H16 SING N N 38 0OR C38 H17 SING N N 39 0OR C38 H18 SING N N 40 0OR N41 H19 SING N N 41 0OR N41 H20 SING N N 42 # 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 0OR SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)N)O" 0OR InChI InChI 1.03 "InChI=1S/C9H20N2O10P2/c1-9(2,5-20-23(18,19)21-22(15,16)17)7(13)8(14)11-4-3-6(10)12/h7,13H,3-5H2,1-2H3,(H2,10,12)(H,11,14)(H,18,19)(H2,15,16,17)/t7-/m0/s1" 0OR InChIKey InChI 1.03 GAYRHYNVDBMBQF-ZETCQYMHSA-N 0OR SMILES_CANONICAL CACTVS 3.370 "CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(N)=O" 0OR SMILES CACTVS 3.370 "CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(N)=O" 0OR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)N)O" 0OR SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)N)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 0OR "SYSTEMATIC NAME" ACDLabs 12.01 "N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide" 0OR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3R)-4-[(3-azanyl-3-oxidanylidene-propyl)amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] phosphono hydrogen 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 0OR "Create component" 2012-08-20 RCSB 0OR "Initial release" 2013-03-20 RCSB #