data_HHG # _chem_comp.id HHG _chem_comp.name "(2R)-2-HYDROXY-3-(PHOSPHONOOXY)PROPYL HEXANOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H19 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-01-05 _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 270.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HHG _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 1Y9T _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 HHG O2P O2P O 0 1 N N N 14.822 43.672 8.610 -6.150 -0.677 0.470 O2P HHG 1 HHG P P P 0 1 N N N 15.750 44.252 9.660 -4.855 0.188 0.064 P HHG 2 HHG O4P O4P O 0 1 N N N 15.030 44.632 10.939 -4.897 0.489 -1.385 O4P HHG 3 HHG O1P O1P O 0 1 N N N 16.721 45.311 9.172 -4.846 1.565 0.898 O1P HHG 4 HHG O3P O3P O 0 1 N N N 16.667 42.988 10.078 -3.522 -0.651 0.399 O3P HHG 5 HHG C1 C1 C 0 1 N N N 17.262 42.141 9.100 -2.418 0.114 -0.089 C1 HHG 6 HHG C2 C2 C 0 1 N N S 18.774 42.199 9.278 -1.114 -0.631 0.200 C2 HHG 7 HHG O2 O2 O 0 1 N N N 19.141 41.508 10.486 -1.087 -1.851 -0.545 O2 HHG 8 HHG C3 C3 C 0 1 N N N 19.450 41.569 8.060 0.074 0.242 -0.209 C3 HHG 9 HHG O3 O3 O 0 1 N N N 20.851 41.819 8.155 1.312 -0.414 0.172 O3 HHG 10 HHG C4 C4 C 0 1 N N N 21.781 41.557 7.067 2.490 0.173 -0.089 C4 HHG 11 HHG O1 O1 O 0 1 N N N 21.376 41.123 5.992 2.522 1.246 -0.642 O1 HHG 12 HHG C5 C5 C 0 1 N N N 23.247 41.836 7.317 3.775 -0.508 0.307 C5 HHG 13 HHG C6 C6 C 0 1 N N N 24.097 41.513 6.099 4.963 0.365 -0.102 C6 HHG 14 HHG C7 C7 C 0 1 N N N 25.189 42.561 5.941 6.267 -0.326 0.300 C7 HHG 15 HHG C8 C8 C 0 1 N N N 24.987 43.380 4.674 7.454 0.547 -0.109 C8 HHG 16 HHG C9 C9 C 0 1 N N N 25.727 42.855 3.461 8.759 -0.144 0.294 C9 HHG 17 HHG H2P H2P H 0 1 N N N 15.273 43.434 7.809 -6.924 -0.140 0.253 H2P HHG 18 HHG H1P H1P H 0 1 N N N 17.302 45.674 9.830 -4.819 1.325 1.834 H1P HHG 19 HHG H11 1H1 H 0 1 N N N 16.941 42.391 8.062 -2.400 1.084 0.408 H11 HHG 20 HHG H12 2H1 H 0 1 N N N 16.865 41.100 9.134 -2.524 0.259 -1.164 H12 HHG 21 HHG H2 H2 H 0 1 N N N 19.110 43.259 9.363 -1.051 -0.854 1.265 H2 HHG 22 HHG HO2 HO2 H 0 1 N N N 20.084 41.544 10.597 -1.145 -1.609 -1.479 HO2 HHG 23 HHG H31 1H3 H 0 1 N N N 19.014 41.919 7.095 0.005 1.208 0.292 H31 HHG 24 HHG H32 2H3 H 0 1 N N N 19.212 40.486 7.947 0.060 0.392 -1.289 H32 HHG 25 HHG H51 1H5 H 0 1 N N N 23.614 41.299 8.223 3.844 -1.474 -0.194 H51 HHG 26 HHG H52 2H5 H 0 1 N N N 23.409 42.885 7.659 3.789 -0.658 1.387 H52 HHG 27 HHG H61 1H6 H 0 1 N N N 23.482 41.405 5.175 4.893 1.330 0.399 H61 HHG 28 HHG H62 2H6 H 0 1 N N N 24.511 40.479 6.139 4.949 0.514 -1.182 H62 HHG 29 HHG H71 1H7 H 0 1 N N N 26.205 42.103 5.975 6.336 -1.292 -0.201 H71 HHG 30 HHG H72 2H7 H 0 1 N N N 25.265 43.213 6.843 6.281 -0.476 1.380 H72 HHG 31 HHG H81 1H8 H 0 1 N N N 25.250 44.448 4.857 7.385 1.512 0.393 H81 HHG 32 HHG H82 2H8 H 0 1 N N N 23.900 43.486 4.450 7.441 0.697 -1.188 H82 HHG 33 HHG H91 1H9 H 0 1 N N N 25.464 41.787 3.279 9.605 0.478 0.002 H91 HHG 34 HHG H92 2H9 H 0 1 N N N 25.579 43.455 2.533 8.773 -0.294 1.373 H92 HHG 35 HHG H93 3H9 H 0 1 N N N 26.814 42.749 3.685 8.828 -1.110 -0.208 H93 HHG 36 # # 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 HHG O2P P SING N N 1 HHG O2P H2P SING N N 2 HHG P O4P DOUB N N 3 HHG P O1P SING N N 4 HHG P O3P SING N N 5 HHG O1P H1P SING N N 6 HHG O3P C1 SING N N 7 HHG C1 C2 SING N N 8 HHG C1 H11 SING N N 9 HHG C1 H12 SING N N 10 HHG C2 O2 SING N N 11 HHG C2 C3 SING N N 12 HHG C2 H2 SING N N 13 HHG O2 HO2 SING N N 14 HHG C3 O3 SING N N 15 HHG C3 H31 SING N N 16 HHG C3 H32 SING N N 17 HHG O3 C4 SING N N 18 HHG C4 O1 DOUB N N 19 HHG C4 C5 SING N N 20 HHG C5 C6 SING N N 21 HHG C5 H51 SING N N 22 HHG C5 H52 SING N N 23 HHG C6 C7 SING N N 24 HHG C6 H61 SING N N 25 HHG C6 H62 SING N N 26 HHG C7 C8 SING N N 27 HHG C7 H71 SING N N 28 HHG C7 H72 SING N N 29 HHG C8 C9 SING N N 30 HHG C8 H81 SING N N 31 HHG C8 H82 SING N N 32 HHG C9 H91 SING N N 33 HHG C9 H92 SING N N 34 HHG C9 H93 SING N N 35 # # 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 HHG SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)COC(=O)CCCCC" HHG SMILES_CANONICAL CACTVS 3.341 "CCCCCC(=O)OC[C@H](O)CO[P](O)(O)=O" HHG SMILES CACTVS 3.341 "CCCCCC(=O)OC[CH](O)CO[P](O)(O)=O" HHG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC(=O)OC[C@@H](COP(=O)(O)O)O" HHG SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC(=O)OCC(COP(=O)(O)O)O" HHG InChI InChI 1.03 "InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m0/s1" HHG InChIKey InChI 1.03 FIMVTNBZKNVWDN-QMMMGPOBSA-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 HHG "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-hydroxy-3-(phosphonooxy)propyl hexanoate" HHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-hydroxy-3-phosphonooxy-propyl] hexanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HHG "Create component" 2005-01-05 RCSB HHG "Modify descriptor" 2011-06-04 RCSB HHG "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HHG _pdbx_chem_comp_synonyms.name 1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##