data_JM8 # _chem_comp.id JM8 _chem_comp.name "N~5~-[(3-(ethylsulfanyl)propanimidoyl]-L-ornithine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H21 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 2009-09-15 _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 247.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JM8 _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 3JT4 _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 JM8 C C C 0 1 N N N 8.954 -3.397 24.553 6.014 -0.259 0.094 C JM8 1 JM8 N N N 0 1 N N N 9.711 -1.639 26.029 4.789 1.770 -0.445 N JM8 2 JM8 C1 C1 C 0 1 N N N 13.969 -0.317 23.235 -1.405 -0.234 -0.082 C1 JM8 3 JM8 C2 C2 C 0 1 N N N 14.261 0.367 21.928 -2.671 0.501 0.275 C2 JM8 4 JM8 C3 C3 C 0 1 N N N 15.195 1.518 22.230 -3.882 -0.333 -0.148 C3 JM8 5 JM8 S4 S4 S 0 1 N N N 14.223 2.786 22.966 -5.406 0.553 0.282 S4 JM8 6 JM8 C5 C5 C 0 1 N N N 14.056 3.995 21.670 -6.708 -0.575 -0.287 C5 JM8 7 JM8 C6 C6 C 0 1 N N N 13.524 3.396 20.365 -8.078 0.038 0.008 C6 JM8 8 JM8 CA CA C 0 1 N N S 9.131 -1.895 24.726 4.752 0.528 0.339 CA JM8 9 JM8 CB CB C 0 1 N N N 9.986 -1.293 23.595 3.541 -0.306 -0.084 CB JM8 10 JM8 CD CD C 0 1 N N N 11.781 0.402 23.368 1.044 -0.393 -0.145 CD JM8 11 JM8 NE NE N 0 1 N N N 12.697 -0.446 23.654 -0.186 0.322 0.203 NE JM8 12 JM8 CG CG C 0 1 N N N 10.340 0.185 23.828 2.255 0.441 0.278 CG JM8 13 JM8 NH NH N 0 1 N N N 14.955 -0.744 23.890 -1.470 -1.391 -0.658 NH JM8 14 JM8 OA1 OA1 O 0 1 N N N 8.400 -3.830 23.524 6.682 -0.039 -0.888 OA1 JM8 15 JM8 OA2 OA2 O 0 1 N N N 9.362 -4.169 25.445 6.398 -1.200 0.970 OA2 JM8 16 JM8 HN HN H 0 1 N N N 9.832 -0.654 26.153 5.543 2.367 -0.140 HN JM8 17 JM8 HNA HNA H 0 1 N N N 9.103 -1.992 26.740 4.861 1.572 -1.432 HNA JM8 18 JM8 H2 H2 H 0 1 N N N 14.735 -0.336 21.227 -2.703 0.668 1.352 H2 JM8 19 JM8 H2A H2A H 0 1 N N N 13.330 0.740 21.476 -2.692 1.461 -0.242 H2A JM8 20 JM8 H3 H3 H 0 1 N N N 15.989 1.195 22.920 -3.851 -0.500 -1.224 H3 JM8 21 JM8 H3A H3A H 0 1 N N N 15.663 1.884 21.304 -3.861 -1.292 0.369 H3A JM8 22 JM8 H5 H5 H 0 1 N N N 13.353 4.771 22.008 -6.605 -0.736 -1.360 H5 JM8 23 JM8 H5A H5A H 0 1 N N N 15.046 4.431 21.473 -6.616 -1.528 0.233 H5A JM8 24 JM8 H6 H6 H 0 1 N N N 13.442 4.187 19.605 -8.861 -0.640 -0.334 H6 JM8 25 JM8 H6A H6A H 0 1 N N N 14.215 2.617 20.011 -8.181 0.198 1.081 H6A JM8 26 JM8 H6B H6B H 0 1 N N N 12.532 2.954 20.542 -8.170 0.991 -0.512 H6B JM8 27 JM8 HA HA H 0 1 N N N 8.148 -1.404 24.666 4.674 0.770 1.399 HA JM8 28 JM8 HB HB H 0 1 N N N 10.923 -1.866 23.528 3.572 -0.473 -1.161 HB JM8 29 JM8 HBA HBA H 0 1 N N N 9.418 -1.368 22.656 3.562 -1.265 0.433 HBA JM8 30 JM8 HD HD H 0 1 N N N 12.100 1.353 23.820 1.065 -1.352 0.373 HD JM8 31 JM8 HG HG H 0 1 N N N 9.660 0.830 23.252 2.224 0.608 1.355 HG JM8 32 JM8 HGA HGA H 0 1 N N N 10.245 0.430 24.896 2.234 1.400 -0.239 HGA JM8 33 JM8 HNH HNH H 0 1 N N N 15.821 -0.558 23.427 -2.333 -1.785 -0.859 HNH JM8 34 JM8 HOA2 HOA2 H 0 0 N N N 9.178 -5.067 25.196 7.214 -1.679 0.771 HOA2 JM8 35 JM8 H20 H20 H 0 1 N N N 11.742 0.443 22.269 1.076 -0.560 -1.221 H20 JM8 36 JM8 H21 H21 H 0 1 N N N 12.456 -1.239 24.213 -0.138 1.189 0.635 H21 JM8 37 # 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 JM8 C CA SING N N 1 JM8 C OA2 SING N N 2 JM8 N HN SING N N 3 JM8 N HNA SING N N 4 JM8 C1 NE SING N N 5 JM8 C1 NH DOUB N N 6 JM8 C2 C1 SING N N 7 JM8 C2 C3 SING N N 8 JM8 C2 H2 SING N N 9 JM8 C2 H2A SING N N 10 JM8 C3 S4 SING N N 11 JM8 C3 H3 SING N N 12 JM8 C3 H3A SING N N 13 JM8 C5 S4 SING N N 14 JM8 C5 H5 SING N N 15 JM8 C5 H5A SING N N 16 JM8 C6 C5 SING N N 17 JM8 C6 H6 SING N N 18 JM8 C6 H6A SING N N 19 JM8 C6 H6B SING N N 20 JM8 CA N SING N N 21 JM8 CA HA SING N N 22 JM8 CB CA SING N N 23 JM8 CB CG SING N N 24 JM8 CB HB SING N N 25 JM8 CB HBA SING N N 26 JM8 CD NE SING N N 27 JM8 CD CG SING N N 28 JM8 CD HD SING N N 29 JM8 CG HG SING N N 30 JM8 CG HGA SING N N 31 JM8 NH HNH SING N N 32 JM8 OA1 C DOUB N N 33 JM8 OA2 HOA2 SING N N 34 JM8 CD H20 SING N N 35 JM8 NE H21 SING N N 36 # 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 JM8 SMILES ACDLabs 11.02 "O=C(O)C(N)CCCNC(=[N@H])CCSCC" JM8 SMILES_CANONICAL CACTVS 3.352 "CCSCCC(=N)NCCC[C@H](N)C(O)=O" JM8 SMILES CACTVS 3.352 "CCSCCC(=N)NCCC[CH](N)C(O)=O" JM8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\CCSCC)/NCCC[C@@H](C(=O)O)N" JM8 SMILES "OpenEye OEToolkits" 1.7.0 "CCSCCC(=N)NCCCC(C(=O)O)N" JM8 InChI InChI 1.03 "InChI=1S/C10H21N3O2S/c1-2-16-7-5-9(12)13-6-3-4-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1" JM8 InChIKey InChI 1.03 HAZXKSBWYNTCGM-QMMMGPOBSA-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 JM8 "SYSTEMATIC NAME" ACDLabs 11.02 "N~5~-[(1E)-3-(ethylsulfanyl)propanimidoyl]-L-ornithine" JM8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-azanyl-5-(3-ethylsulfanylpropanimidoylamino)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 JM8 "Create component" 2009-09-15 RCSB JM8 "Modify descriptor" 2011-06-04 RCSB #