data_DO3 # _chem_comp.id DO3 _chem_comp.name "10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H32 N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-01-29 _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 404.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DO3 _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 1H87 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 DO3 N1 N1 N 0 1 N N N 2.432 24.955 34.505 -0.906 -0.851 2.003 N1 DO3 1 DO3 N2 N2 N 0 1 N N N 3.686 25.221 37.046 -1.547 1.550 -0.306 N2 DO3 2 DO3 N3 N3 N 0 1 N N N 2.653 22.584 37.858 -0.056 -0.622 -2.883 N3 DO3 3 DO3 N4 N4 N 0 1 N N N 1.289 22.363 35.324 1.846 -0.784 0.050 N4 DO3 4 DO3 O1 O1 O 0 1 N N N 0.636 26.576 35.942 -3.394 -1.590 4.672 O1 DO3 5 DO3 O3 O3 O 0 1 N N N 1.552 25.827 38.662 1.419 3.024 1.363 O3 DO3 6 DO3 O5 O5 O 0 1 N N N -0.022 22.959 38.543 -1.122 -0.318 -6.433 O5 DO3 7 DO3 O7 O7 O 0 1 N N N -0.833 24.026 35.694 3.762 0.871 1.389 O7 DO3 8 DO3 C1 C1 C 0 1 N N N 3.731 25.651 34.538 -1.325 0.586 2.051 C1 DO3 9 DO3 C2 C2 C 0 1 N N N 4.525 25.320 35.763 -2.203 0.916 0.873 C2 DO3 10 DO3 C3 C3 C 0 1 N N N 4.392 24.334 37.965 -1.593 0.413 -1.286 C3 DO3 11 DO3 C4 C4 C 0 1 N N N 4.024 22.860 37.853 -0.717 0.671 -2.499 C4 DO3 12 DO3 C5 C5 C 0 1 N N N 2.453 21.294 37.195 1.328 -0.461 -2.333 C5 DO3 13 DO3 C6 C6 C 0 1 N N N 2.138 21.279 35.748 1.501 -1.495 -1.221 C6 DO3 14 DO3 C7 C7 C 0 1 N N N 1.647 22.635 33.907 1.196 -1.663 1.073 C7 DO3 15 DO3 C8 C8 C 0 1 N N N 2.647 23.779 33.689 0.580 -0.792 2.169 C8 DO3 16 DO3 C9 C9 C 0 1 N N N 0.860 26.902 34.740 -2.807 -1.238 3.517 C9 DO3 17 DO3 C10 C10 C 0 1 N N N 1.451 25.822 33.871 -1.307 -1.292 3.387 C10 DO3 18 DO3 C11 C11 C 0 1 N N N 2.518 26.680 38.682 0.174 2.786 0.919 C11 DO3 19 DO3 C12 C12 C 0 1 N N N 3.536 26.594 37.624 -0.098 1.588 0.048 C12 DO3 20 DO3 C13 C13 C 0 1 N N N 0.689 22.489 39.475 -1.103 -0.497 -5.103 C13 DO3 21 DO3 C14 C14 C 0 1 N N N 2.182 22.519 39.262 0.193 -0.379 -4.345 C14 DO3 22 DO3 C15 C15 C 0 1 N N R -1.171 22.833 35.176 3.853 -0.551 1.486 C15 DO3 23 DO3 C16 C16 C 0 1 N N N -0.131 21.889 35.471 3.288 -1.185 0.213 C16 DO3 24 DO3 C17 C17 C 0 1 N N N -2.418 22.410 35.701 5.318 -0.958 1.653 C17 DO3 25 DO3 O2 O2 O 0 1 N N N 0.664 28.001 34.275 -3.482 -0.879 2.582 O2 DO3 26 DO3 O4 O4 O 0 1 N N N 2.634 27.572 39.546 -0.726 3.534 1.218 O4 DO3 27 DO3 O6 O6 O 0 1 N N N 0.265 22.028 40.514 -2.126 -0.752 -4.513 O6 DO3 28 DO3 HO1 1HO H 0 1 N N N 0.263 27.256 36.489 -4.357 -1.555 4.755 HO1 DO3 29 DO3 HO3 3HO H 0 1 N N N 0.894 25.882 39.345 1.594 3.793 1.922 HO3 DO3 30 DO3 HO5 5HO H 0 1 N N N -0.962 22.940 38.677 -1.954 -0.394 -6.919 HO5 DO3 31 DO3 HO7 7HO H 0 1 N N N -1.521 24.651 35.499 4.281 1.133 0.616 HO7 DO3 32 DO3 HC11 1HC1 H 0 0 N N N 3.599 26.753 34.430 -0.533 1.242 2.313 HC11 DO3 33 DO3 HC12 2HC1 H 0 0 N N N 4.318 25.450 33.612 -1.999 0.620 2.950 HC12 DO3 34 DO3 HC21 1HC2 H 0 0 N N N 5.359 26.048 35.897 -3.011 1.589 1.182 HC21 DO3 35 DO3 HC22 2HC2 H 0 0 N N N 5.113 24.385 35.607 -2.688 -0.004 0.499 HC22 DO3 36 DO3 HC31 1HC3 H 0 0 N N N 4.259 24.684 39.015 -2.637 0.320 -1.601 HC31 DO3 37 DO3 HC32 2HC3 H 0 0 N N N 5.494 24.464 37.854 -1.288 -0.491 -0.770 HC32 DO3 38 DO3 HC41 1HC4 H 0 0 N N N 4.535 22.276 38.653 0.011 1.442 -2.392 HC41 DO3 39 DO3 HC42 2HC4 H 0 0 N N N 4.501 22.414 36.949 -1.366 0.930 -3.347 HC42 DO3 40 DO3 HC51 1HC5 H 0 0 N N N 1.665 20.726 37.742 1.472 0.537 -1.963 HC51 DO3 41 DO3 HC52 2HC5 H 0 0 N N N 3.347 20.653 37.376 2.026 -0.674 -3.143 HC52 DO3 42 DO3 HC61 1HC6 H 0 0 N N N 1.698 20.298 35.453 2.310 -2.174 -1.464 HC61 DO3 43 DO3 HC62 2HC6 H 0 0 N N N 3.074 21.255 35.143 0.573 -2.036 -1.085 HC62 DO3 44 DO3 HC71 1HC7 H 0 0 N N N 2.020 21.703 33.421 0.415 -2.245 0.594 HC71 DO3 45 DO3 HC72 2HC7 H 0 0 N N N 0.724 22.814 33.307 1.953 -2.317 1.491 HC72 DO3 46 DO3 HC81 1HC8 H 0 0 N N N 3.689 23.406 33.822 0.936 0.217 2.110 HC81 DO3 47 DO3 HC82 2HC8 H 0 0 N N N 2.675 24.062 32.611 0.817 -1.223 3.143 HC82 DO3 48 DO3 H101 1H10 H 0 0 N N N 0.635 25.206 33.426 -0.964 -2.313 3.556 H101 DO3 49 DO3 H102 2H10 H 0 0 N N N 1.887 26.275 32.950 -0.854 -0.630 4.125 H102 DO3 50 DO3 H121 1H12 H 0 0 N N N 3.333 27.340 36.820 0.167 0.678 0.587 H121 DO3 51 DO3 H122 2H12 H 0 0 N N N 4.517 26.977 37.989 0.497 1.657 -0.862 H122 DO3 52 DO3 H141 1H14 H 0 0 N N N 2.626 23.360 39.845 0.605 0.620 -4.482 H141 DO3 53 DO3 H142 2H14 H 0 0 N N N 2.650 21.646 39.773 0.901 -1.118 -4.720 H142 DO3 54 DO3 HA HA H 0 1 N N N -1.262 22.934 34.069 3.280 -0.893 2.348 HA DO3 55 DO3 H161 1H16 H 0 0 N N N -0.281 21.481 36.498 3.861 -0.842 -0.647 H161 DO3 56 DO3 H162 2H16 H 0 0 N N N -0.280 20.969 34.858 3.357 -2.271 0.287 H162 DO3 57 DO3 H171 1H17 H 0 0 N N N -3.226 23.143 35.472 5.720 -0.506 2.559 H171 DO3 58 DO3 H172 2H17 H 0 0 N N N -2.352 22.204 36.795 5.387 -2.044 1.726 H172 DO3 59 DO3 H173 3H17 H 0 0 N N N -2.684 21.386 35.348 5.891 -0.615 0.791 H173 DO3 60 # 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 DO3 N1 C1 SING N N 1 DO3 N1 C8 SING N N 2 DO3 N1 C10 SING N N 3 DO3 N2 C2 SING N N 4 DO3 N2 C3 SING N N 5 DO3 N2 C12 SING N N 6 DO3 N3 C4 SING N N 7 DO3 N3 C5 SING N N 8 DO3 N3 C14 SING N N 9 DO3 N4 C6 SING N N 10 DO3 N4 C7 SING N N 11 DO3 N4 C16 SING N N 12 DO3 O1 C9 SING N N 13 DO3 O1 HO1 SING N N 14 DO3 O3 C11 SING N N 15 DO3 O3 HO3 SING N N 16 DO3 O5 C13 SING N N 17 DO3 O5 HO5 SING N N 18 DO3 O7 C15 SING N N 19 DO3 O7 HO7 SING N N 20 DO3 C1 C2 SING N N 21 DO3 C1 HC11 SING N N 22 DO3 C1 HC12 SING N N 23 DO3 C2 HC21 SING N N 24 DO3 C2 HC22 SING N N 25 DO3 C3 C4 SING N N 26 DO3 C3 HC31 SING N N 27 DO3 C3 HC32 SING N N 28 DO3 C4 HC41 SING N N 29 DO3 C4 HC42 SING N N 30 DO3 C5 C6 SING N N 31 DO3 C5 HC51 SING N N 32 DO3 C5 HC52 SING N N 33 DO3 C6 HC61 SING N N 34 DO3 C6 HC62 SING N N 35 DO3 C7 C8 SING N N 36 DO3 C7 HC71 SING N N 37 DO3 C7 HC72 SING N N 38 DO3 C8 HC81 SING N N 39 DO3 C8 HC82 SING N N 40 DO3 C9 C10 SING N N 41 DO3 C9 O2 DOUB N N 42 DO3 C10 H101 SING N N 43 DO3 C10 H102 SING N N 44 DO3 C11 C12 SING N N 45 DO3 C11 O4 DOUB N N 46 DO3 C12 H121 SING N N 47 DO3 C12 H122 SING N N 48 DO3 C13 C14 SING N N 49 DO3 C13 O6 DOUB N N 50 DO3 C14 H141 SING N N 51 DO3 C14 H142 SING N N 52 DO3 C15 C16 SING N N 53 DO3 C15 C17 SING N N 54 DO3 C15 HA SING N N 55 DO3 C16 H161 SING N N 56 DO3 C16 H162 SING N N 57 DO3 C17 H171 SING N N 58 DO3 C17 H172 SING N N 59 DO3 C17 H173 SING N N 60 # 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 DO3 SMILES ACDLabs 10.04 "O=C(O)CN1CCN(CCN(CCN(CC(O)C)CC1)CC(=O)O)CC(=O)O" DO3 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" DO3 SMILES CACTVS 3.341 "C[CH](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" DO3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CN1CC[N@](CCN(CC[N@](CC1)CC(=O)O)CC(=O)O)CC(=O)O)O" DO3 SMILES "OpenEye OEToolkits" 1.5.0 "CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O" DO3 InChI InChI 1.03 "InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t14-/m1/s1" DO3 InChIKey InChI 1.03 IQUHNCOJRJBMSU-CQSZACIVSA-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 DO3 "SYSTEMATIC NAME" ACDLabs 10.04 ;2,2',2''-{10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl}triacetic acid ; DO3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(1S,7R)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DO3 "Create component" 2001-01-29 EBI DO3 "Modify descriptor" 2011-06-04 RCSB #