data_DHG # _chem_comp.id DHG _chem_comp.name "PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H42 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 423.524 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DHG _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 5P2P _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 DHG C1 C1 C 0 1 N N N 1.746 2.340 2.985 -0.206 -0.095 0.048 C1 DHG 1 DHG C2 C2 C 0 1 N N N 1.216 3.706 2.641 0.225 -0.808 1.303 C2 DHG 2 DHG C3 C3 C 0 1 N N N 1.461 4.075 1.095 -0.043 0.084 2.515 C3 DHG 3 DHG C4 C4 C 0 1 N N N 2.847 3.734 0.584 0.395 -0.639 3.790 C4 DHG 4 DHG C5 C5 C 0 1 N N N 3.048 3.806 -0.929 0.125 0.254 5.002 C5 DHG 5 DHG C6 C6 C 0 1 N N N 4.174 2.954 -1.425 0.564 -0.469 6.277 C6 DHG 6 DHG C7 C7 C 0 1 N N N 4.252 3.099 -2.928 0.295 0.424 7.489 C7 DHG 7 DHG C8 C8 C 0 1 N N N 3.418 2.106 -3.706 0.733 -0.300 8.764 C8 DHG 8 DHG C9 C9 C 0 1 N N N 4.207 0.818 -3.890 0.464 0.593 9.976 C9 DHG 9 DHG C10 C10 C 0 1 N N N 3.686 -0.242 -4.867 0.903 -0.130 11.251 C10 DHG 10 DHG C11 C11 C 0 1 N N N 3.400 -1.429 -4.054 0.634 0.763 12.463 C11 DHG 11 DHG C12 C12 C 0 1 N N N 4.408 -1.787 -2.950 1.072 0.039 13.738 C12 DHG 12 DHG O1 O1 O 0 1 N N N 2.965 2.160 3.484 -0.682 1.017 0.116 O1 DHG 13 DHG N N N 0 1 N N N 0.861 1.285 2.716 -0.063 -0.694 -1.150 N DHG 14 DHG CH1 CH1 C 0 1 N N N 0.671 -0.650 4.189 0.389 -0.457 -3.542 CH1 DHG 15 DHG CH2 CH2 C 0 1 N N R 1.375 -0.031 3.044 -0.483 -0.001 -2.371 CH2 DHG 16 DHG CH3 CH3 C 0 1 N N N 1.525 -0.875 1.802 -1.947 -0.332 -2.667 CH3 DHG 17 DHG CH4 CH4 C 0 1 N N N 2.325 -0.362 0.607 -2.820 0.123 -1.495 CH4 DHG 18 DHG CH5 CH5 C 0 1 N N N 3.813 -0.331 0.828 -4.284 -0.206 -1.791 CH5 DHG 19 DHG CH6 CH6 C 0 1 N N N 4.361 -1.687 1.075 -5.157 0.248 -0.620 CH6 DHG 20 DHG O1P O1P O 0 1 N N N 2.944 -3.023 5.959 2.343 0.010 -5.592 O1P DHG 21 DHG O2P O2P O 0 1 N N N 3.184 -0.572 5.925 0.765 -1.898 -6.078 O2P DHG 22 DHG O3P O3P O 0 1 N N N 1.387 -1.705 4.531 -0.020 0.219 -4.732 O3P DHG 23 DHG P P P 0 1 N N R 2.302 -1.744 5.861 0.934 -0.305 -5.918 P DHG 24 DHG OG1 OG1 O 0 1 N N N 1.261 -1.686 7.042 0.526 0.419 -7.296 OG1 DHG 25 DHG CG1 CG1 C 0 1 N N N 0.551 -2.775 7.321 1.405 -0.085 -8.304 CG1 DHG 26 DHG CG2 CG2 C 0 1 N N N -0.561 -2.564 8.388 1.069 0.566 -9.646 CG2 DHG 27 DHG OG2 OG2 O 0 1 N N N -0.137 -1.803 9.534 1.228 1.983 -9.541 OG2 DHG 28 DHG H21 1H2 H 0 1 N N N 0.139 3.803 2.914 1.291 -1.032 1.246 H21 DHG 29 DHG H22 2H2 H 0 1 N N N 1.639 4.486 3.315 -0.335 -1.737 1.404 H22 DHG 30 DHG H31 1H3 H 0 1 N N N 0.681 3.601 0.453 -1.108 0.308 2.573 H31 DHG 31 DHG H32 2H3 H 0 1 N N N 1.231 5.150 0.910 0.517 1.013 2.414 H32 DHG 32 DHG H41 1H4 H 0 1 N N N 3.604 4.373 1.095 1.460 -0.862 3.732 H41 DHG 33 DHG H42 2H4 H 0 1 N N N 3.148 2.726 0.956 -0.166 -1.568 3.891 H42 DHG 34 DHG H51 1H5 H 0 1 N N N 2.101 3.559 -1.464 -0.939 0.477 5.060 H51 DHG 35 DHG H52 2H5 H 0 1 N N N 3.178 4.862 -1.259 0.687 1.183 4.901 H52 DHG 36 DHG H61 1H6 H 0 1 N N N 5.141 3.184 -0.920 1.629 -0.693 6.219 H61 DHG 37 DHG H62 2H6 H 0 1 N N N 4.083 1.891 -1.100 0.003 -1.398 6.378 H62 DHG 38 DHG H71 1H7 H 0 1 N N N 3.992 4.140 -3.229 -0.770 0.647 7.547 H71 DHG 39 DHG H72 2H7 H 0 1 N N N 5.314 3.058 -3.265 0.856 1.352 7.388 H72 DHG 40 DHG H81 1H8 H 0 1 N N N 2.423 1.928 -3.233 1.799 -0.523 8.706 H81 DHG 41 DHG H82 2H8 H 0 1 N N N 3.060 2.523 -4.675 0.172 -1.229 8.865 H82 DHG 42 DHG H91 1H9 H 0 1 N N N 5.255 1.076 -4.167 -0.600 0.816 10.034 H91 DHG 43 DHG H92 2H9 H 0 1 N N N 4.356 0.343 -2.892 1.025 1.522 9.875 H92 DHG 44 DHG H101 1H10 H 0 0 N N N 2.817 0.101 -5.476 1.968 -0.353 11.193 H101 DHG 45 DHG H102 2H10 H 0 0 N N N 4.376 -0.441 -5.719 0.342 -1.059 11.352 H102 DHG 46 DHG H111 1H11 H 0 0 N N N 2.381 -1.336 -3.609 -0.431 0.986 12.520 H111 DHG 47 DHG H112 2H11 H 0 0 N N N 3.255 -2.309 -4.722 1.195 1.692 12.362 H112 DHG 48 DHG H121 1H12 H 0 0 N N N 4.190 -2.689 -2.332 0.880 0.675 14.601 H121 DHG 49 DHG H122 2H12 H 0 0 N N N 5.426 -1.879 -3.394 0.511 -0.889 13.839 H122 DHG 50 DHG H123 3H12 H 0 0 N N N 4.552 -0.906 -2.281 2.138 -0.184 13.680 H123 DHG 51 DHG HN HN H 0 1 N N N -0.063 1.457 2.321 0.317 -1.585 -1.205 HN DHG 52 DHG HH11 1HH1 H 0 0 N N N 0.488 0.055 5.032 1.432 -0.221 -3.331 HH11 DHG 53 DHG HH12 2HH1 H 0 0 N N N -0.397 -0.887 3.977 0.280 -1.533 -3.679 HH12 DHG 54 DHG HH2 HH2 H 0 1 N N N 2.414 0.068 3.435 -0.374 1.074 -2.233 HH2 DHG 55 DHG HH31 1HH3 H 0 0 N N N 1.940 -1.865 2.101 -2.260 0.183 -3.575 HH31 DHG 56 DHG HH32 2HH3 H 0 0 N N N 0.506 -1.155 1.445 -2.056 -1.407 -2.804 HH32 DHG 57 DHG HH41 1HH4 H 0 0 N N N 2.078 -0.949 -0.308 -2.507 -0.392 -0.587 HH41 DHG 58 DHG HH42 2HH4 H 0 0 N N N 1.956 0.642 0.293 -2.711 1.199 -1.358 HH42 DHG 59 DHG HH51 1HH5 H 0 0 N N N 4.338 0.171 -0.017 -4.596 0.308 -2.699 HH51 DHG 60 DHG HH52 2HH5 H 0 0 N N N 4.087 0.373 1.647 -4.393 -1.282 -1.929 HH52 DHG 61 DHG HH61 1HH6 H 0 0 N N N 5.463 -1.664 1.238 -6.200 0.013 -0.831 HH61 DHG 62 DHG HH62 2HH6 H 0 0 N N N 3.835 -2.189 1.920 -4.844 -0.267 0.287 HH62 DHG 63 DHG HH63 3HH6 H 0 0 N N N 4.086 -2.391 0.255 -5.047 1.324 -0.483 HH63 DHG 64 DHG HOP2 2HOP H 0 0 N N N 2.758 0.275 5.860 -0.164 -2.060 -6.289 HOP2 DHG 65 DHG HG11 1HG1 H 0 0 N N N 0.117 -3.205 6.388 2.436 0.145 -8.036 HG11 DHG 66 DHG HG12 2HG1 H 0 0 N N N 1.224 -3.610 7.622 1.284 -1.165 -8.384 HG12 DHG 67 DHG HG21 1HG2 H 0 0 N N N -1.464 -2.103 7.925 1.739 0.182 -10.415 HG21 DHG 68 DHG HG22 2HG2 H 0 0 N N N -0.989 -3.543 8.705 0.038 0.335 -9.915 HG22 DHG 69 DHG HOG2 2HOG H 0 0 N N N -0.816 -1.674 10.185 1.007 2.354 -10.406 HOG2 DHG 70 # 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 DHG C1 C2 SING N N 1 DHG C1 O1 DOUB N N 2 DHG C1 N SING N N 3 DHG C2 C3 SING N N 4 DHG C2 H21 SING N N 5 DHG C2 H22 SING N N 6 DHG C3 C4 SING N N 7 DHG C3 H31 SING N N 8 DHG C3 H32 SING N N 9 DHG C4 C5 SING N N 10 DHG C4 H41 SING N N 11 DHG C4 H42 SING N N 12 DHG C5 C6 SING N N 13 DHG C5 H51 SING N N 14 DHG C5 H52 SING N N 15 DHG C6 C7 SING N N 16 DHG C6 H61 SING N N 17 DHG C6 H62 SING N N 18 DHG C7 C8 SING N N 19 DHG C7 H71 SING N N 20 DHG C7 H72 SING N N 21 DHG C8 C9 SING N N 22 DHG C8 H81 SING N N 23 DHG C8 H82 SING N N 24 DHG C9 C10 SING N N 25 DHG C9 H91 SING N N 26 DHG C9 H92 SING N N 27 DHG C10 C11 SING N N 28 DHG C10 H101 SING N N 29 DHG C10 H102 SING N N 30 DHG C11 C12 SING N N 31 DHG C11 H111 SING N N 32 DHG C11 H112 SING N N 33 DHG C12 H121 SING N N 34 DHG C12 H122 SING N N 35 DHG C12 H123 SING N N 36 DHG N CH2 SING N N 37 DHG N HN SING N N 38 DHG CH1 CH2 SING N N 39 DHG CH1 O3P SING N N 40 DHG CH1 HH11 SING N N 41 DHG CH1 HH12 SING N N 42 DHG CH2 CH3 SING N N 43 DHG CH2 HH2 SING N N 44 DHG CH3 CH4 SING N N 45 DHG CH3 HH31 SING N N 46 DHG CH3 HH32 SING N N 47 DHG CH4 CH5 SING N N 48 DHG CH4 HH41 SING N N 49 DHG CH4 HH42 SING N N 50 DHG CH5 CH6 SING N N 51 DHG CH5 HH51 SING N N 52 DHG CH5 HH52 SING N N 53 DHG CH6 HH61 SING N N 54 DHG CH6 HH62 SING N N 55 DHG CH6 HH63 SING N N 56 DHG O1P P DOUB N N 57 DHG O2P P SING N N 58 DHG O2P HOP2 SING N N 59 DHG O3P P SING N N 60 DHG P OG1 SING N N 61 DHG OG1 CG1 SING N N 62 DHG CG1 CG2 SING N N 63 DHG CG1 HG11 SING N N 64 DHG CG1 HG12 SING N N 65 DHG CG2 OG2 SING N N 66 DHG CG2 HG21 SING N N 67 DHG CG2 HG22 SING N N 68 DHG OG2 HOG2 SING N N 69 # 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 DHG SMILES ACDLabs 10.04 "O=P(OCC(NC(=O)CCCCCCCCCCC)CCCC)(OCCO)O" DHG SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@](O)(=O)OCCO" DHG SMILES CACTVS 3.341 "CCCCCCCCCCCC(=O)N[CH](CCCC)CO[P](O)(=O)OCCO" DHG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@@](=O)(O)OCCO" DHG SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(=O)NC(CCCC)COP(=O)(O)OCCO" DHG InChI InChI 1.03 "InChI=1S/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/t19-/m1/s1" DHG InChIKey InChI 1.03 SLLQAGCLXXPCKZ-LJQANCHMSA-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 DHG "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-(dodecanoylamino)hexyl 2-hydroxyethyl hydrogen (R)-phosphate" DHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2-(dodecanoylamino)hexyl] 2-hydroxyethyl 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 DHG "Create component" 1999-07-08 RCSB DHG "Modify descriptor" 2011-06-04 RCSB #