data_3VN # _chem_comp.id 3VN _chem_comp.name "(2R,5R)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H30 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms bis-Lysine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-14 _chem_comp.pdbx_modified_date 2021-03-01 _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 318.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3VN _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 4RT9 _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 3VN N01 N01 N 0 1 N N N 19.394 6.467 49.507 1.896 1.145 -1.474 N01 3VN 1 3VN C02 C02 C 0 1 N N R 19.222 7.890 49.592 1.894 0.303 -0.270 C02 3VN 2 3VN C03 C03 C 0 1 N N N 17.910 8.257 48.966 2.003 1.176 0.954 C03 3VN 3 3VN O04 O04 O 0 1 N N N 17.164 7.350 48.511 1.424 0.869 1.969 O04 3VN 4 3VN O05 O05 O 0 1 N N N 17.535 9.460 48.875 2.742 2.296 0.915 O05 3VN 5 3VN C06 C06 C 0 1 N N N 20.337 8.554 48.852 3.083 -0.659 -0.317 C06 3VN 6 3VN C07 C07 C 0 1 N N N 20.174 8.774 47.385 4.385 0.143 -0.377 C07 3VN 7 3VN C08 C08 C 0 1 N N N 21.391 9.082 46.587 5.574 -0.819 -0.424 C08 3VN 8 3VN C09 C09 C 0 1 N N N 21.215 9.976 45.411 6.876 -0.018 -0.483 C09 3VN 9 3VN N10 N10 N 0 1 N N N 20.578 9.409 44.259 8.017 -0.941 -0.529 N10 3VN 10 3VN C11 C11 C 0 1 N N N 19.264 8.301 51.033 0.592 -0.498 -0.211 C11 3VN 11 3VN C12 C12 C 0 1 N N N 19.152 9.749 51.389 -0.600 0.459 -0.289 C12 3VN 12 3VN C13 C13 C 0 1 N N R 19.190 10.183 52.818 -1.902 -0.343 -0.229 C13 3VN 13 3VN N14 N14 N 0 1 N N N 18.623 11.493 52.923 -1.898 -1.362 -1.287 N14 3VN 14 3VN C15 C15 C 0 1 N N N 20.613 10.212 53.262 -3.090 0.600 -0.433 C15 3VN 15 3VN C16 C16 C 0 1 N N N 20.881 10.341 54.723 -4.392 -0.202 -0.373 C16 3VN 16 3VN C17 C17 C 0 1 N N N 22.135 9.736 55.253 -5.581 0.740 -0.577 C17 3VN 17 3VN C18 C18 C 0 1 N N N 22.404 9.933 56.704 -6.883 -0.061 -0.517 C18 3VN 18 3VN N19 N19 N 0 1 N N N 21.423 9.407 57.612 -8.023 0.844 -0.713 N19 3VN 19 3VN C20 C20 C 0 1 N N N 18.413 9.258 53.695 -2.017 -1.014 1.115 C20 3VN 20 3VN O21 O21 O 0 1 N N N 18.871 8.123 53.996 -1.445 -0.552 2.072 O21 3VN 21 3VN O22 O22 O 0 1 N N N 17.293 9.619 54.146 -2.757 -2.126 1.248 O22 3VN 22 3VN H1 H1 H 0 1 N N N 18.653 6.011 49.999 2.717 1.732 -1.503 H1 3VN 23 3VN H2 H2 H 0 1 N N N 19.379 6.186 48.547 1.824 0.582 -2.308 H2 3VN 24 3VN H4 H4 H 0 1 N N N 16.688 9.497 48.447 2.781 2.824 1.725 H4 3VN 25 3VN H5 H5 H 0 1 N N N 21.236 7.935 48.992 3.081 -1.283 0.576 H5 3VN 26 3VN H6 H6 H 0 1 N N N 19.476 9.614 47.256 4.387 0.767 -1.270 H6 3VN 27 3VN H7 H7 H 0 1 N N N 21.799 8.128 46.221 5.572 -1.444 0.470 H7 3VN 28 3VN H8 H8 H 0 1 N N N 22.119 9.558 47.261 5.495 -1.451 -1.309 H8 3VN 29 3VN H9 H9 H 0 1 N N N 22.213 10.322 45.103 6.878 0.607 -1.377 H9 3VN 30 3VN H10 H10 H 0 1 N N N 20.612 10.837 45.735 6.955 0.614 0.402 H10 3VN 31 3VN H11 H11 H 0 1 N N N 20.516 10.099 43.538 7.934 -1.581 -1.305 H11 3VN 32 3VN H12 H12 H 0 1 N N N 21.114 8.632 43.931 8.890 -0.436 -0.568 H12 3VN 33 3VN H14 H14 H 0 1 N N N 18.436 7.782 51.538 0.555 -1.194 -1.049 H14 3VN 34 3VN H15 H15 H 0 1 N N N 19.981 10.264 50.881 -0.563 1.155 0.549 H15 3VN 35 3VN H16 H16 H 0 1 N N N 18.645 11.791 53.877 -1.822 -0.936 -2.199 H16 3VN 36 3VN H17 H17 H 0 1 N N N 19.152 12.131 52.363 -1.161 -2.034 -1.139 H17 3VN 37 3VN H19 H19 H 0 1 N N N 21.082 9.276 52.923 -3.093 1.356 0.352 H19 3VN 38 3VN H20 H20 H 0 1 N N N 21.095 11.065 52.763 -3.006 1.085 -1.405 H20 3VN 39 3VN H21 H21 H 0 1 N N N 20.910 11.415 54.958 -4.390 -0.958 -1.158 H21 3VN 40 3VN H22 H22 H 0 1 N N N 22.089 8.653 55.065 -5.583 1.497 0.208 H22 3VN 41 3VN H23 H23 H 0 1 N N N 23.366 9.452 56.935 -6.880 -0.817 -1.302 H23 3VN 42 3VN H24 H24 H 0 1 N N N 22.483 11.015 56.886 -6.966 -0.547 0.455 H24 3VN 43 3VN H25 H25 H 0 1 N N N 21.704 9.595 58.553 -8.896 0.338 -0.678 H25 3VN 44 3VN H26 H26 H 0 1 N N N 20.539 9.840 57.435 -8.012 1.592 -0.036 H26 3VN 45 3VN H28 H28 H 0 1 N N N 16.932 8.928 54.688 -2.801 -2.522 2.129 H28 3VN 46 3VN H3 H3 H 0 1 N N N 20.495 9.539 49.315 3.004 -1.290 -1.202 H3 3VN 47 3VN H29 H29 H 0 1 N N N 19.729 7.860 46.964 4.463 0.774 0.508 H29 3VN 48 3VN H13 H13 H 0 1 N N N 20.222 7.945 51.440 0.550 -1.054 0.726 H13 3VN 49 3VN H30 H30 H 0 1 N N N 18.195 10.102 50.978 -0.558 1.015 -1.225 H30 3VN 50 3VN H18 H18 H 0 1 N N N 20.040 9.872 55.254 -4.476 -0.688 0.599 H18 3VN 51 3VN H31 H31 H 0 1 N N N 22.978 10.170 54.695 -5.497 1.226 -1.549 H31 3VN 52 # # 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 3VN N10 C09 SING N N 1 3VN C09 C08 SING N N 2 3VN C08 C07 SING N N 3 3VN C07 C06 SING N N 4 3VN O04 C03 DOUB N N 5 3VN C06 C02 SING N N 6 3VN O05 C03 SING N N 7 3VN C03 C02 SING N N 8 3VN N01 C02 SING N N 9 3VN C02 C11 SING N N 10 3VN C11 C12 SING N N 11 3VN C12 C13 SING N N 12 3VN C13 N14 SING N N 13 3VN C13 C15 SING N N 14 3VN C13 C20 SING N N 15 3VN C15 C16 SING N N 16 3VN C20 O21 DOUB N N 17 3VN C20 O22 SING N N 18 3VN C16 C17 SING N N 19 3VN C17 C18 SING N N 20 3VN C18 N19 SING N N 21 3VN N01 H1 SING N N 22 3VN N01 H2 SING N N 23 3VN O05 H4 SING N N 24 3VN C06 H5 SING N N 25 3VN C07 H6 SING N N 26 3VN C08 H7 SING N N 27 3VN C08 H8 SING N N 28 3VN C09 H9 SING N N 29 3VN C09 H10 SING N N 30 3VN N10 H11 SING N N 31 3VN N10 H12 SING N N 32 3VN C11 H14 SING N N 33 3VN C12 H15 SING N N 34 3VN N14 H16 SING N N 35 3VN N14 H17 SING N N 36 3VN C15 H19 SING N N 37 3VN C15 H20 SING N N 38 3VN C16 H21 SING N N 39 3VN C17 H22 SING N N 40 3VN C18 H23 SING N N 41 3VN C18 H24 SING N N 42 3VN N19 H25 SING N N 43 3VN N19 H26 SING N N 44 3VN O22 H28 SING N N 45 3VN C06 H3 SING N N 46 3VN C07 H29 SING N N 47 3VN C11 H13 SING N N 48 3VN C12 H30 SING N N 49 3VN C16 H18 SING N N 50 3VN C17 H31 SING N N 51 # # 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 3VN SMILES ACDLabs 12.01 "O=C(O)C(N)(CCC(N)(C(=O)O)CCCCN)CCCCN" 3VN InChI InChI 1.03 "InChI=1S/C14H30N4O4/c15-9-3-1-5-13(17,11(19)20)7-8-14(18,12(21)22)6-2-4-10-16/h1-10,15-18H2,(H,19,20)(H,21,22)/t13-,14-/m1/s1" 3VN InChIKey InChI 1.03 XYUHPPVEDOOPDE-ZIAGYGMSSA-N 3VN SMILES_CANONICAL CACTVS 3.385 "NCCCC[C@@](N)(CC[C@](N)(CCCCN)C(O)=O)C(O)=O" 3VN SMILES CACTVS 3.385 "NCCCC[C](N)(CC[C](N)(CCCCN)C(O)=O)C(O)=O" 3VN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCN)C[C@@](CC[C@](CCCCN)(C(=O)O)N)(C(=O)O)N" 3VN SMILES "OpenEye OEToolkits" 1.7.6 "C(CCN)CC(CCC(CCCCN)(C(=O)O)N)(C(=O)O)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 3VN "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,5R)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic acid (non-preferred name)" 3VN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,5R)-2,5-bis(azanyl)-2,5-bis(4-azanylbutyl)hexanedioic 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 3VN "Create component" 2014-11-14 RCSB 3VN "Initial release" 2016-02-17 RCSB 3VN "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3VN _pdbx_chem_comp_synonyms.name bis-Lysine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##