data_EIP # _chem_comp.id EIP _chem_comp.name "4-HYDROXY-3-METHYL BUTYL DIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H14 O8 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-12-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 264.107 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EIP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1NFZ _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 EIP O1 O1 O 0 1 N N N 39.803 11.956 7.423 -0.504 -0.836 -4.696 O1 EIP 1 EIP O2 O2 O 0 1 N N N 40.070 14.031 8.383 -0.467 1.442 -3.385 O2 EIP 2 EIP O3 O3 O 0 1 N N N 41.989 12.782 7.746 1.487 -0.151 -3.305 O3 EIP 3 EIP P4 P4 P 0 1 N N N 40.580 12.627 8.285 0.009 -0.094 -3.362 P4 EIP 4 EIP O5 O5 O 0 1 N N N 40.619 11.990 9.673 -0.605 -0.829 -2.069 O5 EIP 5 EIP O6 O6 O 0 1 N N N 38.850 10.865 10.893 -0.529 1.496 -0.844 O6 EIP 6 EIP O7 O7 O 0 1 N N N 38.662 13.189 10.497 1.426 -0.098 -0.762 O7 EIP 7 EIP P8 P8 P 0 1 N N S 39.554 12.006 10.768 -0.052 -0.040 -0.779 P8 EIP 8 EIP O9 O9 O 0 1 N N N 40.250 12.451 12.050 -0.632 -0.725 0.557 O9 EIP 9 EIP C10 C10 C 0 1 N N N 41.311 11.587 12.449 -0.108 0.016 1.661 C10 EIP 10 EIP C11 C11 C 0 1 N N N 41.980 12.062 13.750 -0.623 -0.586 2.970 C11 EIP 11 EIP C12 C12 C 0 1 N N S 40.897 12.205 14.847 -0.062 0.207 4.152 C12 EIP 12 EIP C13 C13 C 0 1 N N N 39.696 11.301 14.535 -0.577 -0.395 5.461 C13 EIP 13 EIP C14 C14 C 0 1 N N N 41.509 11.769 16.195 1.466 0.145 4.129 C14 EIP 14 EIP O15 O15 O 0 1 N N N 40.098 9.944 14.363 -0.053 0.346 6.565 O15 EIP 15 EIP HO1 HO1 H 0 1 N N N 40.126 11.065 7.360 -0.114 -0.366 -5.445 HO1 EIP 16 EIP HO2 HO2 H 0 1 N N N 40.620 14.506 8.993 -1.433 1.434 -3.422 HO2 EIP 17 EIP HO6 HO6 H 0 1 N N N 38.187 10.875 11.574 -1.496 1.489 -0.854 HO6 EIP 18 EIP H101 1H10 H 0 0 N N N 40.963 10.531 12.534 -0.431 1.054 1.587 H101 EIP 19 EIP H102 2H10 H 0 0 N N N 42.058 11.459 11.631 0.980 -0.028 1.645 H102 EIP 20 EIP H111 1H11 H 0 0 N N N 42.818 11.397 14.064 -0.300 -1.624 3.044 H111 EIP 21 EIP H112 2H11 H 0 0 N N N 42.568 12.998 13.608 -1.712 -0.541 2.987 H112 EIP 22 EIP H12 H12 H 0 1 N N N 40.552 13.264 14.889 -0.385 1.245 4.078 H12 EIP 23 EIP H131 1H13 H 0 0 N N N 38.900 11.396 15.310 -1.666 -0.350 5.477 H131 EIP 24 EIP H132 2H13 H 0 0 N N N 39.122 11.672 13.653 -0.254 -1.433 5.535 H132 EIP 25 EIP H141 1H14 H 0 0 N N N 40.729 11.872 16.985 1.788 -0.893 4.202 H141 EIP 26 EIP H142 2H14 H 0 0 N N N 41.946 10.744 16.155 1.832 0.574 3.196 H142 EIP 27 EIP H143 3H14 H 0 0 N N N 42.444 12.324 16.440 1.865 0.710 4.971 H143 EIP 28 EIP H15 H15 H 0 1 N N N 39.354 9.384 14.169 -0.401 -0.065 7.368 H15 EIP 29 # 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 EIP O1 P4 SING N N 1 EIP O1 HO1 SING N N 2 EIP O2 P4 SING N N 3 EIP O2 HO2 SING N N 4 EIP O3 P4 DOUB N N 5 EIP P4 O5 SING N N 6 EIP O5 P8 SING N N 7 EIP O6 P8 SING N N 8 EIP O6 HO6 SING N N 9 EIP O7 P8 DOUB N N 10 EIP P8 O9 SING N N 11 EIP O9 C10 SING N N 12 EIP C10 C11 SING N N 13 EIP C10 H101 SING N N 14 EIP C10 H102 SING N N 15 EIP C11 C12 SING N N 16 EIP C11 H111 SING N N 17 EIP C11 H112 SING N N 18 EIP C12 C13 SING N N 19 EIP C12 C14 SING N N 20 EIP C12 H12 SING N N 21 EIP C13 O15 SING N N 22 EIP C13 H131 SING N N 23 EIP C13 H132 SING N N 24 EIP C14 H141 SING N N 25 EIP C14 H142 SING N N 26 EIP C14 H143 SING N N 27 EIP O15 H15 SING N N 28 # 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 EIP SMILES ACDLabs 10.04 "O=P(OP(=O)(OCCC(CO)C)O)(O)O" EIP SMILES_CANONICAL CACTVS 3.341 "C[C@H](CO)CCO[P@@](O)(=O)O[P](O)(O)=O" EIP SMILES CACTVS 3.341 "C[CH](CO)CCO[P](O)(=O)O[P](O)(O)=O" EIP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CCO[P@](=O)(O)OP(=O)(O)O)CO" EIP SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCOP(=O)(O)OP(=O)(O)O)CO" EIP InChI InChI 1.03 "InChI=1S/C5H14O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h5-6H,2-4H2,1H3,(H,10,11)(H2,7,8,9)/t5-/m0/s1" EIP InChIKey InChI 1.03 URURINNTPGGDIV-YFKPBYRVSA-N # 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 EIP "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-4-hydroxy-3-methylbutyl trihydrogen diphosphate" EIP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S)-4-hydroxy-3-methyl-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 EIP "Create component" 2002-12-18 RCSB EIP "Modify descriptor" 2011-06-04 RCSB #