data_3V3 # _chem_comp.id 3V3 _chem_comp.name "1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H23 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-09 _chem_comp.pdbx_modified_date 2023-11-03 _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 265.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3V3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4WVP _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 3V3 C1 C1 C 0 1 N N N Y N N -48.872 112.373 -6.857 6.284 1.178 1.517 C1 3V3 1 3V3 C2 C2 C 0 1 N N N Y N N -49.011 113.711 -6.145 5.317 1.817 0.519 C2 3V3 2 3V3 C4 C4 C 0 1 N N N Y N N -47.939 115.016 -4.477 3.689 1.285 -1.158 C4 3V3 3 3V3 O3 O3 O 0 1 N N N Y N N -48.194 113.695 -4.967 4.623 0.792 -0.195 O3 3V3 4 3V3 C5 C5 C 0 1 N N N Y N N -47.136 114.900 -3.216 3.009 0.106 -1.859 C5 3V3 5 3V3 C7 C7 C 0 1 N N N Y N N -44.948 114.274 -2.542 1.546 -1.751 -1.466 C7 3V3 6 3V3 C8 C8 C 0 1 N N N Y N N -43.731 113.412 -2.844 0.744 -2.453 -0.369 C8 3V3 7 3V3 C10 C10 C 0 1 N N N Y N N -44.256 111.351 -1.653 -1.100 -2.144 1.132 C10 3V3 8 3V3 O6 O6 O 0 1 N N N Y N N -45.944 114.212 -3.554 2.227 -0.623 -0.912 O6 3V3 9 3V3 C11 C11 C 0 1 N N N Y N N -42.993 110.796 -1.093 -2.164 -1.129 1.554 C11 3V3 10 3V3 C13 C13 C 0 1 N N N Y N N -41.224 109.378 -1.684 -4.091 0.049 0.751 C13 3V3 11 3V3 C14 C14 C 0 1 N N N Y N N -40.794 108.354 -2.700 -4.978 0.227 -0.483 C14 3V3 12 3V3 C C15 C 0 1 N N N Y N Y -41.665 107.128 -2.619 -6.072 1.217 -0.177 C15 3V3 13 3V3 N N1 N 0 1 N N N Y Y N -47.550 112.244 -7.545 7.325 0.441 0.787 N1 3V3 14 3V3 O9 O9 O 0 1 N N N Y N N -44.015 112.016 -2.895 -0.287 -1.581 0.099 O9 3V3 15 3V3 O12 O12 O 0 1 N N N Y N N -42.525 109.795 -2.004 -3.053 -0.889 0.461 O12 3V3 16 3V3 O O16 O 0 1 N N N Y N Y -41.838 106.622 -1.517 -6.136 1.728 0.916 O16 3V3 17 3V3 H1 H1 H 0 1 N N N Y N N -49.673 112.283 -7.605 6.748 1.956 2.123 H1 3V3 18 3V3 H22 H2 H 0 1 N N N Y N N -48.969 111.564 -6.117 5.738 0.490 2.164 H2 3V3 19 3V3 H3 H3 H 0 1 N N N Y N N -48.681 114.521 -6.812 4.597 2.436 1.056 H3 3V3 20 3V3 H4 H4 H 0 1 N N N Y N N -50.062 113.873 -5.864 5.875 2.435 -0.183 H4 3V3 21 3V3 H5 H5 H 0 1 N N N Y N N -47.374 115.589 -5.227 2.936 1.892 -0.656 H5 3V3 22 3V3 H6 H6 H 0 1 N N N Y N N -48.891 115.526 -4.267 4.214 1.892 -1.895 H6 3V3 23 3V3 H7 H7 H 0 1 N N N Y N N -46.898 115.900 -2.825 2.363 0.480 -2.653 H7 3V3 24 3V3 H8 H8 H 0 1 N N N Y N N -47.699 114.334 -2.459 3.768 -0.550 -2.285 H8 3V3 25 3V3 H9 H9 H 0 1 N N N Y N N -44.619 115.319 -2.439 2.274 -2.445 -1.885 H9 3V3 26 3V3 H10 H10 H 0 1 N N N Y N N -45.391 113.934 -1.594 0.869 -1.416 -2.253 H10 3V3 27 3V3 H11 H11 H 0 1 N N N Y N N -42.980 113.585 -2.059 0.296 -3.362 -0.771 H11 3V3 28 3V3 H12 H12 H 0 1 N N N Y N N -43.321 113.719 -3.818 1.406 -2.709 0.458 H12 3V3 29 3V3 H13 H13 H 0 1 N N N Y N N -44.682 112.069 -0.937 -0.475 -2.393 1.990 H13 3V3 30 3V3 H14 H14 H 0 1 N N N Y N N -44.969 110.529 -1.817 -1.585 -3.046 0.761 H14 3V3 31 3V3 H15 H15 H 0 1 N N N Y N N -43.184 110.347 -0.107 -2.726 -1.522 2.400 H15 3V3 32 3V3 H16 H16 H 0 1 N N N Y N N -42.243 111.594 -0.994 -1.681 -0.194 1.840 H16 3V3 33 3V3 H17 H17 H 0 1 N N N Y N N -41.213 108.932 -0.678 -3.648 1.008 1.021 H17 3V3 34 3V3 H18 H18 H 0 1 N N N Y N N -40.540 110.239 -1.711 -4.693 -0.320 1.581 H18 3V3 35 3V3 H19 H19 H 0 1 N N N Y N N -39.750 108.069 -2.506 -4.376 0.596 -1.313 H19 3V3 36 3V3 H20 H20 H 0 1 N N N Y N N -40.874 108.788 -3.707 -5.420 -0.732 -0.753 H20 3V3 37 3V3 OXT O1 O 0 1 N Y N Y N Y -42.102 106.727 -3.464 -6.976 1.531 -1.119 O1 3V3 38 3V3 H H22 H 0 1 N N N Y Y N -47.496 111.355 -8.000 7.802 1.043 0.133 H22 3V3 39 3V3 H2 H23 H 0 1 N Y N Y Y N -47.455 112.972 -8.224 7.977 0.009 1.424 H23 3V3 40 3V3 HXT H21 H 0 1 N Y N Y N Y -42.612 105.962 -3.225 -7.659 2.171 -0.876 H21 3V3 41 # 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 3V3 N C1 SING N N 1 3V3 C1 C2 SING N N 2 3V3 C2 O3 SING N N 3 3V3 O3 C4 SING N N 4 3V3 C4 C5 SING N N 5 3V3 O6 C5 SING N N 6 3V3 O6 C7 SING N N 7 3V3 O9 C8 SING N N 8 3V3 O9 C10 SING N N 9 3V3 C8 C7 SING N N 10 3V3 C14 C SING N N 11 3V3 C14 C13 SING N N 12 3V3 C O DOUB N N 13 3V3 O12 C13 SING N N 14 3V3 O12 C11 SING N N 15 3V3 C10 C11 SING N N 16 3V3 C1 H1 SING N N 17 3V3 C1 H22 SING N N 18 3V3 C2 H3 SING N N 19 3V3 C2 H4 SING N N 20 3V3 C4 H5 SING N N 21 3V3 C4 H6 SING N N 22 3V3 C5 H7 SING N N 23 3V3 C5 H8 SING N N 24 3V3 C7 H9 SING N N 25 3V3 C7 H10 SING N N 26 3V3 C8 H11 SING N N 27 3V3 C8 H12 SING N N 28 3V3 C10 H13 SING N N 29 3V3 C10 H14 SING N N 30 3V3 C11 H15 SING N N 31 3V3 C11 H16 SING N N 32 3V3 C13 H17 SING N N 33 3V3 C13 H18 SING N N 34 3V3 C14 H19 SING N N 35 3V3 C14 H20 SING N N 36 3V3 C OXT SING N N 37 3V3 N H SING N N 38 3V3 N H2 SING N N 39 3V3 OXT HXT SING N N 40 # 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 3V3 SMILES ACDLabs 12.01 "O=C(O)CCOCCOCCOCCOCCN" 3V3 InChI InChI 1.03 "InChI=1S/C11H23NO6/c12-2-4-16-6-8-18-10-9-17-7-5-15-3-1-11(13)14/h1-10,12H2,(H,13,14)" 3V3 InChIKey InChI 1.03 DKUZHSDZSMQOGQ-UHFFFAOYSA-N 3V3 SMILES_CANONICAL CACTVS 3.385 "NCCOCCOCCOCCOCCC(O)=O" 3V3 SMILES CACTVS 3.385 "NCCOCCOCCOCCOCCC(O)=O" 3V3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(COCCOCCOCCOCCN)C(=O)O" 3V3 SMILES "OpenEye OEToolkits" 1.9.2 "C(COCCOCCOCCOCCN)C(=O)O" # 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 3V3 "SYSTEMATIC NAME" ACDLabs 12.01 "1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid" 3V3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethoxy]propanoic 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 3V3 "Create component" 2014-11-09 RCSB 3V3 "Initial release" 2015-02-11 RCSB 3V3 "Modify backbone" 2023-11-03 PDBE #