data_L06 # _chem_comp.id L06 _chem_comp.name "5-{[AMINO(IMINO)METHYL]AMINO}-2-(SULFANYLMETHYL)PENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-04-28 _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 205.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L06 _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 1ZG9 _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 L06 S S S 0 1 N N N 34.486 12.619 59.899 -4.398 0.704 0.413 S L06 1 L06 C1 C1 C 0 1 N N N 35.662 11.941 58.697 -2.822 1.216 -0.326 C1 L06 2 L06 C2 C2 C 0 1 N N R 37.146 11.972 59.187 -1.695 0.336 0.217 C2 L06 3 L06 C3 C3 C 0 1 N N N 38.226 11.829 58.028 -0.351 0.847 -0.309 C3 L06 4 L06 C4 C4 C 0 1 N N N 37.854 10.776 56.938 0.784 0.046 0.332 C4 L06 5 L06 C5 C5 C 0 1 N N N 38.920 10.586 55.810 2.128 0.556 -0.194 C5 L06 6 L06 N6 N6 N 0 1 N N N 39.496 9.294 55.900 3.215 -0.211 0.419 N6 L06 7 L06 C7 C7 C 0 1 N N N 40.241 8.850 56.916 4.521 0.071 0.096 C7 L06 8 L06 N8 N8 N 0 1 N N N 40.696 7.604 56.835 4.793 1.020 -0.755 N8 L06 9 L06 N9 N9 N 0 1 N N N 40.600 9.677 57.956 5.542 -0.649 0.672 N9 L06 10 L06 C10 C10 C 0 1 N N N 37.291 10.918 60.245 -1.904 -1.085 -0.237 C10 L06 11 L06 O11 O11 O 0 1 N N N 36.953 9.698 60.049 -1.065 -1.634 -0.911 O11 L06 12 L06 O12 O12 O 0 1 N N N 37.713 11.254 61.385 -3.023 -1.742 0.109 O12 L06 13 L06 HS HS H 0 1 N N N 33.584 12.600 59.601 -5.229 1.579 -0.181 HS L06 14 L06 H11 1H1 H 0 1 N N N 35.367 10.908 58.397 -2.624 2.258 -0.073 H11 L06 15 L06 H12A 2H1 H 0 0 N N N 35.561 12.456 57.713 -2.877 1.110 -1.409 H12A L06 16 L06 H2 H2 H 0 1 N N N 37.362 12.982 59.606 -1.696 0.374 1.306 H2 L06 17 L06 H31 1H3 H 0 1 N N N 38.431 12.820 57.560 -0.239 1.901 -0.056 H31 L06 18 L06 H32 2H3 H 0 1 N N N 39.232 11.610 58.455 -0.315 0.726 -1.391 H32 L06 19 L06 H41 1H4 H 0 1 N N N 37.619 9.795 57.414 0.672 -1.009 0.079 H41 L06 20 L06 H42 2H4 H 0 1 N N N 36.861 11.018 56.492 0.748 0.166 1.414 H42 L06 21 L06 H51 1H5 H 0 1 N N N 38.497 10.785 54.797 2.240 1.610 0.058 H51 L06 22 L06 H52 2H5 H 0 1 N N N 39.692 11.389 55.825 2.163 0.435 -1.277 H52 L06 23 L06 HN6 HN6 H 0 1 N N N 40.048 9.161 55.053 3.013 -0.918 1.052 HN6 L06 24 L06 HN8 HN8 H 0 1 N N N 40.042 6.823 56.897 4.073 1.528 -1.160 HN8 L06 25 L06 HN91 1HN9 H 0 0 N N N 41.168 9.338 58.731 6.464 -0.450 0.444 HN91 L06 26 L06 HN92 2HN9 H 0 0 N N N 39.748 10.082 58.344 5.340 -1.353 1.308 HN92 L06 27 L06 H12 H12 H 0 1 N N N 37.804 10.586 62.054 -3.158 -2.654 -0.183 H12 L06 28 # 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 L06 S C1 SING N N 1 L06 S HS SING N N 2 L06 C1 C2 SING N N 3 L06 C1 H11 SING N N 4 L06 C1 H12A SING N N 5 L06 C2 C3 SING N N 6 L06 C2 C10 SING N N 7 L06 C2 H2 SING N N 8 L06 C3 C4 SING N N 9 L06 C3 H31 SING N N 10 L06 C3 H32 SING N N 11 L06 C4 C5 SING N N 12 L06 C4 H41 SING N N 13 L06 C4 H42 SING N N 14 L06 C5 N6 SING N N 15 L06 C5 H51 SING N N 16 L06 C5 H52 SING N N 17 L06 N6 C7 SING N N 18 L06 N6 HN6 SING N N 19 L06 C7 N8 DOUB N N 20 L06 C7 N9 SING N N 21 L06 N8 HN8 SING N N 22 L06 N9 HN91 SING N N 23 L06 N9 HN92 SING N N 24 L06 C10 O11 DOUB N N 25 L06 C10 O12 SING N N 26 L06 O12 H12 SING N N 27 # 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 L06 SMILES ACDLabs 10.04 "O=C(O)C(CCCNC(=[N@H])N)CS" L06 SMILES_CANONICAL CACTVS 3.341 "NC(=N)NCCC[C@@H](CS)C(O)=O" L06 SMILES CACTVS 3.341 "NC(=N)NCCC[CH](CS)C(O)=O" L06 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@@H](CS)C(=O)O)CNC(=N)N" L06 SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(CS)C(=O)O)CNC(=N)N" L06 InChI InChI 1.03 "InChI=1S/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)/t5-/m0/s1" L06 InChIKey InChI 1.03 JOVIPJZDTSYNNW-YFKPBYRVSA-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 L06 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-5-carbamimidamido-2-(sulfanylmethyl)pentanoic acid" L06 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-5-carbamimidamido-2-(sulfanylmethyl)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 L06 "Create component" 2005-04-28 RCSB L06 "Modify descriptor" 2011-06-04 RCSB #