data_3AG # _chem_comp.id 3AG _chem_comp.name "2-[METHYL-(4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18 N O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-AZA-2,3-DIHYDROGERANYL DIPHOSPHATE" _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2002-11-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 314.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3AG _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 1N20 _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 3AG C1 C1 C 0 1 N N N 41.644 45.607 45.904 3.679 2.744 -0.821 C1 3AG 1 3AG C2 C2 C 0 1 N N N 41.692 44.655 47.087 4.626 2.101 0.160 C2 3AG 2 3AG C3 C3 C 0 1 N N N 40.337 44.279 47.640 5.426 2.959 1.107 C3 3AG 3 3AG C4 C4 C 0 1 N N N 42.821 44.157 47.640 4.753 0.798 0.190 C4 3AG 4 3AG O1 O1 O 0 1 N N N 46.625 51.599 49.637 -2.609 -1.611 1.242 O1 3AG 5 3AG C5 C5 C 0 1 N N N 44.235 44.439 47.202 3.858 -0.066 -0.661 C5 3AG 6 3AG C6 C6 C 0 1 N N N 44.883 45.568 48.031 3.168 -1.109 0.221 C6 3AG 7 3AG N1 N1 N 0 1 N N S 44.097 46.806 48.228 2.296 -1.951 -0.608 N1 3AG 8 3AG C7 C7 C 0 1 N N N 44.424 47.405 49.548 1.487 -2.759 0.315 C7 3AG 9 3AG C8 C8 C 0 1 N N N 45.910 47.736 49.858 0.300 -1.931 0.811 C8 3AG 10 3AG C9 C9 C 0 1 N N N 44.338 47.771 47.138 3.171 -2.884 -1.329 C9 3AG 11 3AG O2 O2 O 0 1 N N N 46.231 49.041 49.370 -0.541 -1.594 -0.294 O2 3AG 12 3AG P1 P1 P 0 1 N N N 45.798 50.357 50.189 -1.763 -0.729 0.298 P1 3AG 13 3AG O3 O3 O 0 1 N N N 44.223 50.578 49.933 -2.684 -0.202 -0.913 O3 3AG 14 3AG O4 O4 O -1 1 N N N 46.074 50.126 51.747 -1.205 0.479 1.083 O4 3AG 15 3AG P2 P2 P 0 1 N N N 43.530 51.827 50.666 -3.530 1.045 -0.347 P2 3AG 16 3AG O5 O5 O 0 1 N N N 44.068 53.191 50.046 -2.631 2.328 -0.347 O5 3AG 17 3AG O6 O6 O -1 1 N N N 43.859 51.781 52.235 -4.781 1.284 -1.258 O6 3AG 18 3AG O7 O7 O -1 1 N N N 41.951 51.701 50.433 -3.999 0.736 1.116 O7 3AG 19 3AG HC11 1HC1 H 0 0 N N N 42.643 45.884 45.495 2.674 2.759 -0.399 HC11 3AG 20 3AG HC12 2HC1 H 0 0 N N N 40.995 45.192 45.097 4.003 3.765 -1.023 HC12 3AG 21 3AG HC13 3HC1 H 0 0 N N N 41.062 46.522 46.164 3.675 2.173 -1.749 HC13 3AG 22 3AG HC31 1HC3 H 0 0 N N N 40.372 43.580 48.508 6.049 2.322 1.735 HC31 3AG 23 3AG HC32 2HC3 H 0 0 N N N 39.755 45.194 47.900 6.060 3.637 0.535 HC32 3AG 24 3AG HC33 3HC3 H 0 0 N N N 39.688 43.864 46.833 4.748 3.537 1.735 HC33 3AG 25 3AG HC4 HC4 H 0 1 N N N 42.577 43.491 48.485 5.499 0.343 0.825 HC4 3AG 26 3AG HC51 1HC5 H 0 0 N N N 44.857 43.513 47.222 4.456 -0.571 -1.420 HC51 3AG 27 3AG HC52 2HC5 H 0 0 N N N 44.283 44.659 46.110 3.106 0.556 -1.145 HC52 3AG 28 3AG HC61 1HC6 H 0 0 N N N 45.193 45.165 49.023 2.570 -0.604 0.981 HC61 3AG 29 3AG HC62 2HC6 H 0 0 N N N 45.874 45.826 47.591 3.920 -1.731 0.705 HC62 3AG 30 3AG HC71 1HC7 H 0 0 N N N 43.808 48.323 49.693 1.121 -3.645 -0.203 HC71 3AG 31 3AG HC72 2HC7 H 0 0 N N N 44.021 46.749 50.354 2.099 -3.061 1.164 HC72 3AG 32 3AG HC81 1HC8 H 0 0 N N N 46.145 47.625 50.942 -0.269 -2.511 1.537 HC81 3AG 33 3AG HC82 2HC8 H 0 0 N N N 46.603 46.958 49.460 0.665 -1.018 1.282 HC82 3AG 34 3AG HC91 1HC9 H 0 0 N N N 43.745 48.703 47.286 3.733 -2.341 -2.089 HC91 3AG 35 3AG HC92 2HC9 H 0 0 N N N 45.424 47.990 47.017 3.864 -3.348 -0.628 HC92 3AG 36 3AG HC93 3HC9 H 0 0 N N N 44.143 47.317 46.138 2.566 -3.655 -1.807 HC93 3AG 37 # # 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 3AG C1 C2 SING N N 1 3AG C1 HC11 SING N N 2 3AG C1 HC12 SING N N 3 3AG C1 HC13 SING N N 4 3AG C2 C3 SING N N 5 3AG C2 C4 DOUB N N 6 3AG C3 HC31 SING N N 7 3AG C3 HC32 SING N N 8 3AG C3 HC33 SING N N 9 3AG C4 C5 SING N N 10 3AG C4 HC4 SING N N 11 3AG O1 P1 DOUB N N 12 3AG C5 C6 SING N N 13 3AG C5 HC51 SING N N 14 3AG C5 HC52 SING N N 15 3AG C6 N1 SING N N 16 3AG C6 HC61 SING N N 17 3AG C6 HC62 SING N N 18 3AG N1 C7 SING N N 19 3AG N1 C9 SING N N 20 3AG C7 C8 SING N N 21 3AG C7 HC71 SING N N 22 3AG C7 HC72 SING N N 23 3AG C8 O2 SING N N 24 3AG C8 HC81 SING N N 25 3AG C8 HC82 SING N N 26 3AG C9 HC91 SING N N 27 3AG C9 HC92 SING N N 28 3AG C9 HC93 SING N N 29 3AG O2 P1 SING N N 30 3AG P1 O3 SING N N 31 3AG P1 O4 SING N N 32 3AG O3 P2 SING N N 33 3AG P2 O5 DOUB N N 34 3AG P2 O6 SING N N 35 3AG P2 O7 SING N N 36 # # 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 3AG SMILES_CANONICAL CACTVS 3.341 "CN(CCO[P]([O-])(=O)O[P]([O-])([O-])=O)CCC=C(C)C" 3AG SMILES CACTVS 3.341 "CN(CCO[P]([O-])(=O)O[P]([O-])([O-])=O)CCC=C(C)C" 3AG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=CCC[N@](C)CCO[P@](=O)([O-])OP(=O)([O-])[O-])C" 3AG SMILES "OpenEye OEToolkits" 1.5.0 "CC(=CCCN(C)CCOP(=O)([O-])OP(=O)([O-])[O-])C" 3AG InChI InChI 1.03 "InChI=1S/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3" 3AG InChIKey InChI 1.03 UWHNDWYDKGVRGE-UHFFFAOYSA-K # _pdbx_chem_comp_identifier.comp_id 3AG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.5.0 _pdbx_chem_comp_identifier.identifier "[2-(methyl-(4-methylpent-3-enyl)amino)ethoxy-oxido-phosphoryl] 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 3AG "Create component" 2002-11-06 RCSB 3AG "Modify descriptor" 2011-06-04 RCSB 3AG "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3AG _pdbx_chem_comp_synonyms.name "3-AZA-2,3-DIHYDROGERANYL DIPHOSPHATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##