data_VIO # _chem_comp.id VIO _chem_comp.name "N5-(1-IMINO-3-BUTENYL)-L-ORNITHINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H20 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2002-09-19 _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 202.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VIO _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 1MMW _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 VIO N N N 0 1 N N N 9.491 -1.133 26.135 -3.163 -1.531 -1.008 N VIO 1 VIO CA CA C 0 1 N N S 9.063 -1.431 24.740 -3.070 -0.663 0.174 CA VIO 2 VIO C C C 0 1 N N N 8.961 -2.988 24.539 -4.366 0.086 0.350 C VIO 3 VIO O O O 0 1 N N N 8.610 -3.428 23.419 -5.125 0.207 -0.582 O VIO 4 VIO OXT OXT O 0 1 N N N 9.251 -3.784 25.466 -4.677 0.618 1.543 OXT VIO 5 VIO CB CB C 0 1 N N N 10.112 -0.807 23.818 -1.926 0.336 -0.016 CB VIO 6 VIO CG CG C 0 1 N N N 10.305 0.713 23.900 -0.595 -0.418 -0.071 CG VIO 7 VIO CD CD C 0 1 N N N 11.511 1.074 23.083 0.548 0.581 -0.261 CD VIO 8 VIO NE NE N 0 1 N N N 12.738 0.378 23.583 1.822 -0.140 -0.313 NE VIO 9 VIO CZ CZ C 0 1 N N N 14.009 0.306 23.082 2.994 0.550 -0.479 CZ VIO 10 VIO CH1 CH1 C 0 1 N N N 14.560 0.966 21.782 4.305 -0.192 -0.532 CH1 VIO 11 VIO NH2 NH2 N 1 1 N N N 14.853 -0.409 23.823 2.975 1.838 -0.589 NH2 VIO 12 VIO C1 C1 C 0 1 N N N 14.083 2.365 21.456 4.877 -0.319 0.881 C1 VIO 13 VIO C2 C2 C 0 1 N N N 13.511 2.703 20.310 6.208 -1.072 0.827 C2 VIO 14 VIO H H H 0 1 N N N 9.557 -0.123 26.265 -3.988 -2.099 -0.885 H VIO 15 VIO HN2 HN2 H 0 1 N N N 10.358 -1.610 26.381 -3.340 -0.929 -1.797 HN2 VIO 16 VIO HA HA H 0 1 N N N 8.056 -1.008 24.511 -2.878 -1.271 1.058 HA VIO 17 VIO HXT HXT H 0 1 N N N 9.189 -4.724 25.344 -5.508 1.098 1.656 HXT VIO 18 VIO HB1 1HB H 0 1 N N N 11.092 -1.313 23.976 -1.913 1.036 0.818 HB1 VIO 19 VIO HB2 2HB H 0 1 N N N 9.896 -1.096 22.763 -2.072 0.883 -0.948 HB2 VIO 20 VIO HG1 1HG H 0 1 N N N 9.393 1.279 23.597 -0.608 -1.118 -0.906 HG1 VIO 21 VIO HG2 2HG H 0 1 N N N 10.369 1.083 24.949 -0.449 -0.965 0.861 HG2 VIO 22 VIO HD1 1HD H 0 1 N N N 11.343 0.877 21.998 0.561 1.282 0.574 HD1 VIO 23 VIO HD2 2HD H 0 1 N N N 11.657 2.178 23.037 0.402 1.128 -1.192 HD2 VIO 24 VIO HE HE H 0 1 N N N 12.452 -0.594 23.697 1.836 -1.107 -0.230 HE VIO 25 VIO HH11 1HH1 H 0 0 N N N 15.674 0.951 21.804 5.007 0.356 -1.161 HH11 VIO 26 VIO HH12 2HH1 H 0 0 N N N 14.359 0.295 20.913 4.143 -1.186 -0.949 HH12 VIO 27 VIO HH21 1HH2 H 0 0 N N N 14.492 -0.840 24.673 2.132 2.316 -0.554 HH21 VIO 28 VIO HH22 2HH2 H 0 0 N N N 15.800 -0.462 23.449 3.805 2.327 -0.706 HH22 VIO 29 VIO H11 1H1 H 0 1 N N N 13.388 2.672 22.272 4.175 -0.866 1.510 H11 VIO 30 VIO H12 2H1 H 0 1 N N N 14.950 3.049 21.603 5.039 0.676 1.298 H12 VIO 31 VIO H21 1H2 H 0 1 N N N 13.159 3.733 20.069 6.910 -0.524 0.198 H21 VIO 32 VIO H22 2H2 H 0 1 N N N 14.205 2.395 19.493 6.616 -1.162 1.833 H22 VIO 33 VIO H23 3H2 H 0 1 N N N 12.643 2.018 20.162 6.046 -2.066 0.410 H23 VIO 34 # 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 VIO N CA SING N N 1 VIO N H SING N N 2 VIO N HN2 SING N N 3 VIO CA C SING N N 4 VIO CA CB SING N N 5 VIO CA HA SING N N 6 VIO C O DOUB N N 7 VIO C OXT SING N N 8 VIO OXT HXT SING N N 9 VIO CB CG SING N N 10 VIO CB HB1 SING N N 11 VIO CB HB2 SING N N 12 VIO CG CD SING N N 13 VIO CG HG1 SING N N 14 VIO CG HG2 SING N N 15 VIO CD NE SING N N 16 VIO CD HD1 SING N N 17 VIO CD HD2 SING N N 18 VIO NE CZ SING N N 19 VIO NE HE SING N N 20 VIO CZ CH1 SING N N 21 VIO CZ NH2 DOUB N N 22 VIO CH1 C1 SING N N 23 VIO CH1 HH11 SING N N 24 VIO CH1 HH12 SING N N 25 VIO NH2 HH21 SING N N 26 VIO NH2 HH22 SING N N 27 VIO C1 C2 SING N N 28 VIO C1 H11 SING N N 29 VIO C1 H12 SING N N 30 VIO C2 H21 SING N N 31 VIO C2 H22 SING N N 32 VIO C2 H23 SING N N 33 # 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 VIO SMILES ACDLabs 10.04 "O=C(O)C(N)CCCN/C(=[NH2+])CCC" VIO SMILES_CANONICAL CACTVS 3.341 "CCCC(=[NH2+])NCCC[C@H](N)C(O)=O" VIO SMILES CACTVS 3.341 "CCCC(=[NH2+])NCCC[CH](N)C(O)=O" VIO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC(=[NH2+])NCCC[C@@H](C(=O)O)N" VIO SMILES "OpenEye OEToolkits" 1.5.0 "CCCC(=[NH2+])NCCCC(C(=O)O)N" VIO InChI InChI 1.03 "InChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/p+1/t7-/m0/s1" VIO InChIKey InChI 1.03 KRILJVOCVSUPMA-ZETCQYMHSA-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 VIO "SYSTEMATIC NAME" ACDLabs 10.04 "1-{[(4S)-4-amino-4-carboxybutyl]amino}butan-1-iminium" VIO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[[(4S)-4-amino-5-hydroxy-5-oxo-pentyl]amino]butylideneazanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VIO "Create component" 2002-09-19 RCSB VIO "Modify descriptor" 2011-06-04 RCSB #