data_JM6 # _chem_comp.id JM6 _chem_comp.name "N~5~-[4-(methylsulfanyl)butanimidoyl]-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 JM6 _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 3JT6 _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 JM6 C C C 0 1 N N N 17.459 -1.435 57.864 -6.082 -0.270 -0.087 C JM6 1 JM6 N N N 0 1 N N N 16.091 -0.336 56.213 -4.877 1.773 0.440 N JM6 2 JM6 C1 C1 C 0 1 N N N 11.458 -0.704 59.166 1.337 -0.165 0.047 C1 JM6 3 JM6 C2 C2 C 0 1 N N N 10.908 -0.613 60.576 2.593 0.584 -0.320 C2 JM6 4 JM6 C3 C3 C 0 1 N N N 10.296 0.699 60.998 3.815 -0.236 0.098 C3 JM6 5 JM6 C4 C4 C 0 1 N N N 10.569 1.793 59.999 5.090 0.524 -0.273 C4 JM6 6 JM6 S5 S5 S 0 1 N N N 11.880 2.692 60.734 6.539 -0.448 0.222 S5 JM6 7 JM6 C6 C6 C 0 1 N N N 12.189 2.157 62.387 7.928 0.599 -0.293 C6 JM6 8 JM6 CA CA C 0 1 N N S 16.648 -0.220 57.545 -4.830 0.530 -0.341 CA JM6 9 JM6 CB CB C 0 1 N N N 15.540 -0.104 58.586 -3.608 -0.290 0.077 CB JM6 10 JM6 CD CD C 0 1 N N N 13.430 0.712 59.253 -1.111 -0.350 0.123 CD JM6 11 JM6 NE NE N 0 1 N N N 12.220 0.243 58.604 0.110 0.378 -0.233 NE JM6 12 JM6 CG CG C 0 1 N N N 14.606 1.078 58.365 -2.333 0.470 -0.295 CG JM6 13 JM6 OA1 OA1 O 0 1 N N N 17.899 -1.657 59.014 -6.461 -1.218 -0.959 OA1 JM6 14 JM6 OA2 OA2 O 0 1 N N N 17.665 -2.216 56.939 -6.742 -0.062 0.903 OA2 JM6 15 JM6 NH1 NH1 N 0 1 N N N 11.166 -1.746 58.556 1.417 -1.319 0.625 NH1 JM6 16 JM6 HN HN H 0 1 N N N 15.550 0.479 56.005 -4.941 1.577 1.428 HN JM6 17 JM6 HNA HNA H 0 1 N N N 16.833 -0.422 55.548 -4.079 2.357 0.239 HNA JM6 18 JM6 H2 H2 H 0 1 N N N 10.120 -1.376 60.662 2.616 0.748 -1.397 H2 JM6 19 JM6 H2A H2A H 0 1 N N N 11.747 -0.810 61.260 2.606 1.544 0.195 H2A JM6 20 JM6 H3 H3 H 0 1 N N N 9.208 0.567 61.088 3.791 -0.400 1.176 H3 JM6 21 JM6 H3A H3A H 0 1 N N N 10.725 0.992 61.967 3.802 -1.197 -0.416 H3A JM6 22 JM6 H4 H4 H 0 1 N N N 10.858 1.384 59.020 5.114 0.688 -1.351 H4 JM6 23 JM6 H4A H4A H 0 1 N N N 9.684 2.426 59.840 5.103 1.485 0.241 H4A JM6 24 JM6 H6 H6 H 0 1 N N N 13.016 2.743 62.814 7.881 0.761 -1.370 H6 JM6 25 JM6 H6A H6A H 0 1 N N N 11.284 2.304 62.995 7.871 1.558 0.222 H6A JM6 26 JM6 H6B H6B H 0 1 N N N 12.459 1.091 62.383 8.867 0.107 -0.040 H6B JM6 27 JM6 HA HA H 0 1 N N N 17.277 0.682 57.571 -4.761 0.770 -1.402 HA JM6 28 JM6 HB HB H 0 1 N N N 14.939 -1.024 58.547 -3.632 -0.454 1.155 HB JM6 29 JM6 HBA HBA H 0 1 N N N 16.011 0.015 59.573 -3.622 -1.251 -0.437 HBA JM6 30 JM6 HD HD H 0 1 N N N 13.770 -0.097 59.916 -1.124 -1.311 -0.391 HD JM6 31 JM6 HDA HDA H 0 1 N N N 13.160 1.618 59.815 -1.135 -0.514 1.201 HDA JM6 32 JM6 HNE HNE H 0 1 N N N 11.951 0.633 57.723 0.050 1.243 -0.666 HNE JM6 33 JM6 HG HG H 0 1 N N N 15.067 2.032 58.660 -2.309 0.634 -1.372 HG JM6 34 JM6 HGA HGA H 0 1 N N N 14.312 1.183 57.310 -2.319 1.431 0.220 HGA JM6 35 JM6 HOA1 HOA1 H 0 0 N N N 18.378 -2.477 59.017 -7.271 -1.704 -0.753 HOA1 JM6 36 JM6 HNH1 HNH1 H 0 0 N N N 10.606 -2.361 59.111 2.286 -1.703 0.822 HNH1 JM6 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 JM6 OA2 C DOUB N N 1 JM6 CA C SING N N 2 JM6 C OA1 SING N N 3 JM6 N CA SING N N 4 JM6 N HN SING N N 5 JM6 N HNA SING N N 6 JM6 NH1 C1 DOUB N N 7 JM6 NE C1 SING N N 8 JM6 C1 C2 SING N N 9 JM6 C2 C3 SING N N 10 JM6 C2 H2 SING N N 11 JM6 C2 H2A SING N N 12 JM6 C4 C3 SING N N 13 JM6 C3 H3 SING N N 14 JM6 C3 H3A SING N N 15 JM6 C4 S5 SING N N 16 JM6 C4 H4 SING N N 17 JM6 C4 H4A SING N N 18 JM6 S5 C6 SING N N 19 JM6 C6 H6 SING N N 20 JM6 C6 H6A SING N N 21 JM6 C6 H6B SING N N 22 JM6 CA CB SING N N 23 JM6 CA HA SING N N 24 JM6 CG CB SING N N 25 JM6 CB HB SING N N 26 JM6 CB HBA SING N N 27 JM6 CG CD SING N N 28 JM6 NE CD SING N N 29 JM6 CD HD SING N N 30 JM6 CD HDA SING N N 31 JM6 NE HNE SING N N 32 JM6 CG HG SING N N 33 JM6 CG HGA SING N N 34 JM6 OA1 HOA1 SING N N 35 JM6 NH1 HNH1 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 JM6 SMILES ACDLabs 11.02 "O=C(O)C(N)CCCNC(=[N@H])CCCSC" JM6 SMILES_CANONICAL CACTVS 3.352 "CSCCCC(=N)NCCC[C@H](N)C(O)=O" JM6 SMILES CACTVS 3.352 "CSCCCC(=N)NCCC[CH](N)C(O)=O" JM6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/CCCSC)\NCCC[C@@H](C(=O)O)N" JM6 SMILES "OpenEye OEToolkits" 1.7.0 "CSCCCC(=N)NCCCC(C(=O)O)N" JM6 InChI InChI 1.03 "InChI=1S/C10H21N3O2S/c1-16-7-3-5-9(12)13-6-2-4-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1" JM6 InChIKey InChI 1.03 BHXCYHGJTSQWOB-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 JM6 "SYSTEMATIC NAME" ACDLabs 11.02 "N~5~-[(1Z)-4-(methylsulfanyl)butanimidoyl]-L-ornithine" JM6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-azanyl-5-(4-methylsulfanylbutanimidoylamino)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 JM6 "Create component" 2009-09-15 RCSB JM6 "Modify descriptor" 2011-06-04 RCSB #