data_JM7 # _chem_comp.id JM7 _chem_comp.name "N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H19 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 2011-11-17 _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 233.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JM7 _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 3JT5 _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 JM7 C C C 0 1 N N N 8.953 -3.200 24.630 5.446 -0.273 0.079 C JM7 1 JM7 N N N 0 1 N N N 9.632 -1.503 26.208 4.244 1.788 -0.384 N JM7 2 JM7 C1 C1 C 0 1 N N N 14.066 0.128 23.488 -1.973 -0.149 -0.047 C1 JM7 3 JM7 C2 C2 C 0 1 N N N 14.519 1.107 22.381 -3.227 0.590 0.343 C2 JM7 4 JM7 S3 S3 S 0 1 N N N 14.034 2.779 22.751 -4.678 -0.364 -0.181 S3 JM7 5 JM7 C4 C4 C 0 1 N N N 13.882 3.423 21.095 -6.065 0.669 0.367 C4 JM7 6 JM7 C5 C5 C 0 1 N N N 12.890 2.580 20.287 -7.385 -0.008 -0.008 C5 JM7 7 JM7 CA CA C 0 1 N N S 9.138 -1.706 24.847 4.196 0.521 0.358 CA JM7 8 JM7 CB CB C 0 1 N N N 10.078 -1.088 23.787 2.972 -0.283 -0.084 CB JM7 9 JM7 CD CD C 0 1 N N N 11.663 0.845 23.359 0.474 -0.337 -0.131 CD JM7 10 JM7 NE NE N 0 1 N N N 12.776 0.090 23.956 -0.745 0.382 0.249 NE JM7 11 JM7 CG CG C 0 1 N N N 10.360 0.400 24.045 1.699 0.467 0.312 CG JM7 12 JM7 NH NH N 0 1 N N N 14.964 -0.655 23.943 -2.056 -1.285 -0.660 NH JM7 13 JM7 OA1 OA1 O 0 1 N N N 8.457 -3.625 23.562 6.111 -0.029 -0.900 OA1 JM7 14 JM7 OA2 OA2 O 0 1 N N N 9.307 -3.974 25.551 5.824 -1.248 0.921 OA2 JM7 15 JM7 HN HN H 0 1 N N N 9.761 -0.525 26.374 4.308 1.622 -1.378 HN JM7 16 JM7 HNA HNA H 0 1 N N N 8.968 -1.867 26.861 3.448 2.367 -0.164 HNA JM7 17 JM7 H2 H2 H 0 1 N N N 15.615 1.066 22.298 -3.250 0.721 1.425 H2 JM7 18 JM7 H2A H2A H 0 1 N N N 14.056 0.806 21.430 -3.239 1.566 -0.141 H2A JM7 19 JM7 H4 H4 H 0 1 N N N 13.521 4.461 21.142 -6.017 0.799 1.448 H4 JM7 20 JM7 H4A H4A H 0 1 N N N 14.866 3.394 20.604 -6.006 1.644 -0.119 H4A JM7 21 JM7 H5 H5 H 0 1 N N N 12.806 2.988 19.269 -7.433 -0.137 -1.089 H5 JM7 22 JM7 H5A H5A H 0 1 N N N 13.247 1.541 20.237 -7.444 -0.982 0.477 H5A JM7 23 JM7 H5B H5B H 0 1 N N N 11.904 2.606 20.775 -8.218 0.613 0.321 H5B JM7 24 JM7 HA HA H 0 1 N N N 8.175 -1.188 24.727 4.128 0.728 1.426 HA JM7 25 JM7 HB HB H 0 1 N N N 11.034 -1.632 23.809 2.995 -0.414 -1.166 HB JM7 26 JM7 HBA HBA H 0 1 N N N 9.602 -1.186 22.800 2.984 -1.259 0.400 HBA JM7 27 JM7 HD HD H 0 1 N N N 11.817 1.923 23.511 0.486 -1.313 0.354 HD JM7 28 JM7 HDA HDA H 0 1 N N N 11.607 0.640 22.280 0.497 -0.468 -1.212 HDA JM7 29 JM7 HNE HNE H 0 1 N N N 12.581 -0.485 24.750 -0.683 1.233 0.709 HNE JM7 30 JM7 HG HG H 0 1 N N N 9.526 0.995 23.646 1.676 0.598 1.394 HG JM7 31 JM7 HGA HGA H 0 1 N N N 10.454 0.562 25.129 1.686 1.444 -0.173 HGA JM7 32 JM7 HNH HNH H 0 1 N N N 14.606 -1.264 24.650 -1.248 -1.761 -0.911 HNH JM7 33 JM7 HOA2 HOA2 H 0 0 N N N 9.136 -4.872 25.294 6.633 -1.730 0.700 HOA2 JM7 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 JM7 OA1 C DOUB N N 1 JM7 C CA SING N N 2 JM7 C OA2 SING N N 3 JM7 CA N SING N N 4 JM7 N HN SING N N 5 JM7 N HNA SING N N 6 JM7 C2 C1 SING N N 7 JM7 C1 NH DOUB N N 8 JM7 C1 NE SING N N 9 JM7 C2 S3 SING N N 10 JM7 C2 H2 SING N N 11 JM7 C2 H2A SING N N 12 JM7 C4 S3 SING N N 13 JM7 C5 C4 SING N N 14 JM7 C4 H4 SING N N 15 JM7 C4 H4A SING N N 16 JM7 C5 H5 SING N N 17 JM7 C5 H5A SING N N 18 JM7 C5 H5B SING N N 19 JM7 CB CA SING N N 20 JM7 CA HA SING N N 21 JM7 CB CG SING N N 22 JM7 CB HB SING N N 23 JM7 CB HBA SING N N 24 JM7 CD NE SING N N 25 JM7 CD CG SING N N 26 JM7 CD HD SING N N 27 JM7 CD HDA SING N N 28 JM7 NE HNE SING N N 29 JM7 CG HG SING N N 30 JM7 CG HGA SING N N 31 JM7 NH HNH SING N N 32 JM7 OA2 HOA2 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 JM7 SMILES ACDLabs 12.01 "O=C(O)C(N)CCCNC(=[N@H])CSCC" JM7 SMILES_CANONICAL CACTVS 3.370 "CCSCC(=N)NCCC[C@H](N)C(O)=O" JM7 SMILES CACTVS 3.370 "CCSCC(=N)NCCC[CH](N)C(O)=O" JM7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\CSCC)/NCCC[C@@H](C(=O)O)N" JM7 SMILES "OpenEye OEToolkits" 1.7.0 "CCSCC(=N)NCCCC(C(=O)O)N" JM7 InChI InChI 1.03 "InChI=1S/C9H19N3O2S/c1-2-15-6-8(11)12-5-3-4-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m0/s1" JM7 InChIKey InChI 1.03 GKZCWWBQARDOFD-ZETCQYMHSA-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 JM7 "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-[(1E)-2-(ethylsulfanyl)ethanimidoyl]-L-ornithine" JM7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-5-(2-ethylsulfanylethanimidoylamino)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 JM7 "Other modification" 2011-04-07 RCSB JM7 "Modify descriptor" 2011-06-04 RCSB #