data_BWV # _chem_comp.id BWV _chem_comp.name "N~5~-(N-butylcarbamimidoyl)-L-ornithine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-01 _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 230.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BWV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6AU5 _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 BWV N N N 0 1 N N N Y Y N -3.808 36.115 30.882 -4.217 1.822 0.453 N BWV 1 BWV CA CA C 0 1 N N S Y N N -3.894 35.970 29.409 -4.212 0.596 -0.356 CA BWV 2 BWV C C C 0 1 N N N Y N Y -4.574 34.660 29.055 -5.506 -0.147 -0.149 C BWV 3 BWV O O O 0 1 N N N Y N Y -4.225 34.007 28.050 -6.182 0.075 0.828 O BWV 4 BWV CB CB C 0 1 N N N N N N -2.538 36.052 28.708 -3.041 -0.291 0.072 CB BWV 5 BWV CG CG C 0 1 N N N N N N -1.867 37.376 29.047 -1.722 0.413 -0.253 CG BWV 6 BWV CD CD C 0 1 N N N N N N -0.547 37.390 28.286 -0.551 -0.474 0.174 CD BWV 7 BWV NE NE N 0 1 N N N N N N 0.210 38.626 28.514 0.711 0.201 -0.137 NE BWV 8 BWV CZ CZ C 0 1 N N N N N N 1.171 39.036 27.675 1.908 -0.408 0.159 CZ BWV 9 BWV NH1 NH1 N 0 1 N N N N N N 1.443 38.316 26.577 1.918 -1.587 0.716 NH1 BWV 10 BWV NH2 NH2 N 0 1 N N N N N N 1.849 40.166 27.911 3.093 0.225 -0.133 NH2 BWV 11 BWV C01 C01 C 0 1 N N N N N N 2.621 42.217 28.950 5.522 0.486 -0.241 C01 BWV 12 BWV C02 C02 C 0 1 N N N N N N 1.640 41.050 29.065 4.367 -0.425 0.182 C02 BWV 13 BWV C03 C03 C 0 1 N N N N N N 2.470 43.177 30.131 6.853 -0.193 0.088 C03 BWV 14 BWV C04 C04 C 0 1 N N N N N N 3.466 44.326 29.961 8.008 0.718 -0.335 C04 BWV 15 BWV H H1 H 0 1 N N N Y Y N -4.724 36.052 31.278 -4.942 2.454 0.147 H1 BWV 16 BWV H2 H2 H 0 1 N Y N Y Y N -3.233 35.387 31.256 -4.315 1.608 1.434 H2 BWV 17 BWV HA H4 H 0 1 N N N Y N N -4.519 36.787 29.020 -4.106 0.856 -1.409 H4 BWV 18 BWV H6 H6 H 0 1 N N N N N N -2.684 35.983 27.620 -3.099 -0.478 1.144 H6 BWV 19 BWV H7 H7 H 0 1 N N N N N N -1.901 35.222 29.046 -3.088 -1.239 -0.465 H7 BWV 20 BWV H8 H8 H 0 1 N N N N N N -1.684 37.445 30.129 -1.664 0.600 -1.326 H8 BWV 21 BWV H9 H9 H 0 1 N N N N N N -2.500 38.217 28.728 -1.675 1.361 0.283 H9 BWV 22 BWV H10 H10 H 0 1 N N N N N N -0.757 37.296 27.210 -0.609 -0.660 1.246 H10 BWV 23 BWV H11 H11 H 0 1 N N N N N N 0.062 36.535 28.617 -0.599 -1.421 -0.363 H11 BWV 24 BWV H12 H12 H 0 1 N N N N N N 0.002 39.180 29.320 0.703 1.078 -0.552 H12 BWV 25 BWV H13 H13 H 0 1 N N N N N N 0.861 37.506 26.507 1.083 -2.034 0.922 H13 BWV 26 BWV H14 H14 H 0 1 N N N N N N 2.552 40.428 27.250 3.085 1.102 -0.548 H14 BWV 27 BWV H15 H15 H 0 1 N N N N N N 3.648 41.824 28.935 5.464 0.671 -1.314 H15 BWV 28 BWV H16 H16 H 0 1 N N N N N N 2.424 42.762 28.015 5.454 1.432 0.296 H16 BWV 29 BWV H17 H17 H 0 1 N N N N N N 0.607 41.429 29.063 4.425 -0.610 1.255 H17 BWV 30 BWV H18 H18 H 0 1 N N N N N N 1.826 40.497 29.997 4.435 -1.371 -0.355 H18 BWV 31 BWV H19 H19 H 0 1 N N N N N N 1.445 43.576 30.155 6.911 -0.378 1.161 H19 BWV 32 BWV H20 H20 H 0 1 N N N N N N 2.677 42.643 31.070 6.921 -1.139 -0.448 H20 BWV 33 BWV H21 H21 H 0 1 N N N N N N 3.368 45.025 30.805 8.956 0.234 -0.100 H21 BWV 34 BWV H22 H22 H 0 1 N N N N N N 4.489 43.923 29.936 7.950 0.903 -1.407 H22 BWV 35 BWV H23 H23 H 0 1 N N N N N N 3.257 44.856 29.020 7.940 1.664 0.202 H23 BWV 36 BWV OXT O1 O 0 1 N Y N Y N Y ? ? ? -5.910 -1.056 -1.051 O1 BWV 37 BWV HXT H3 H 0 1 N Y N Y N Y ? ? ? -6.747 -1.507 -0.876 H3 BWV 38 # 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 BWV NH1 CZ DOUB N N 1 BWV CZ NH2 SING N N 2 BWV CZ NE SING N N 3 BWV NH2 C02 SING N N 4 BWV O C DOUB N N 5 BWV CD NE SING N N 6 BWV CD CG SING N N 7 BWV CB CG SING N N 8 BWV CB CA SING N N 9 BWV C01 C02 SING N N 10 BWV C01 C03 SING N N 11 BWV C CA SING N N 12 BWV CA N SING N N 13 BWV C04 C03 SING N N 14 BWV N H SING N N 15 BWV N H2 SING N N 16 BWV CA HA SING N N 17 BWV CB H6 SING N N 18 BWV CB H7 SING N N 19 BWV CG H8 SING N N 20 BWV CG H9 SING N N 21 BWV CD H10 SING N N 22 BWV CD H11 SING N N 23 BWV NE H12 SING N N 24 BWV NH1 H13 SING N N 25 BWV NH2 H14 SING N N 26 BWV C01 H15 SING N N 27 BWV C01 H16 SING N N 28 BWV C02 H17 SING N N 29 BWV C02 H18 SING N N 30 BWV C03 H19 SING N N 31 BWV C03 H20 SING N N 32 BWV C04 H21 SING N N 33 BWV C04 H22 SING N N 34 BWV C04 H23 SING N N 35 BWV C OXT SING N N 36 BWV OXT HXT SING N N 37 # 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 BWV SMILES ACDLabs 12.01 "NC(C(O)=O)CCCN/C(NCCCC)=N" BWV InChI InChI 1.03 "InChI=1S/C10H22N4O2/c1-2-3-6-13-10(12)14-7-4-5-8(11)9(15)16/h8H,2-7,11H2,1H3,(H,15,16)(H3,12,13,14)/t8-/m0/s1" BWV InChIKey InChI 1.03 YITCPSLTHIGDAI-QMMMGPOBSA-N BWV SMILES_CANONICAL CACTVS 3.385 "CCCCNC(=N)NCCC[C@H](N)C(O)=O" BWV SMILES CACTVS 3.385 "CCCCNC(=N)NCCC[CH](N)C(O)=O" BWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/NCCCC)\NCCC[C@@H](C(=O)O)N" BWV SMILES "OpenEye OEToolkits" 2.0.6 "CCCCNC(=N)NCCCC(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 BWV "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-(N-butylcarbamimidoyl)-L-ornithine" BWV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-5-[(~{N}-butylcarbamimidoyl)amino]pentanoic 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 BWV "Create component" 2017-09-01 RCSB BWV "Initial release" 2017-12-13 RCSB BWV "Modify backbone" 2023-11-03 PDBE #