data_SCI # _chem_comp.id SCI _chem_comp.name L-THIOCITRULLINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 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 1999-07-08 _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 191.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SCI _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 3NOD _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 SCI N N N 0 1 N N N 120.390 115.470 34.934 0.226 1.767 2.221 N SCI 1 SCI CA CA C 0 1 N N S 121.622 115.676 35.699 -0.438 0.484 2.487 CA SCI 2 SCI CB CB C 0 1 N N N 122.844 115.446 34.806 -0.209 -0.462 1.307 CB SCI 3 SCI CG CG C 0 1 N N N 123.084 113.970 34.546 -0.789 0.158 0.035 CG SCI 4 SCI CD CD C 0 1 N N N 123.629 113.670 33.150 -0.560 -0.788 -1.144 CD SCI 5 SCI NE NE N 0 1 N N N 123.380 114.734 32.189 -1.116 -0.193 -2.362 NE SCI 6 SCI CZ CZ C 0 1 N N N 124.114 114.918 31.088 -0.339 0.052 -3.381 CZ SCI 7 SCI NH1 NH1 N 0 1 N N N 123.838 115.922 30.259 -0.861 0.610 -4.525 NH1 SCI 8 SCI S S S 0 1 N N N 125.401 113.888 30.741 1.377 -0.331 -3.292 S SCI 9 SCI C C C 0 1 N N N 121.690 117.054 36.348 0.133 -0.127 3.740 C SCI 10 SCI OT1 OT1 O 0 1 N N N 120.848 117.909 36.004 1.281 0.089 4.049 OT1 SCI 11 SCI OT2 OT2 O 0 1 N N N 122.583 117.260 37.203 -0.632 -0.914 4.512 OT2 SCI 12 SCI HN1 1HN H 0 1 N N N 119.575 115.623 35.529 -0.110 2.088 1.326 HN1 SCI 13 SCI HN2 2HN H 0 1 N N N 120.368 114.553 34.486 1.208 1.566 2.107 HN2 SCI 14 SCI HA HA H 0 1 N N N 121.619 114.929 36.527 -1.507 0.649 2.618 HA SCI 15 SCI HB1 1HB H 0 1 N N N 122.762 116.017 33.852 0.860 -0.627 1.176 HB1 SCI 16 SCI HB2 2HB H 0 1 N N N 123.752 115.936 35.227 -0.702 -1.414 1.504 HB2 SCI 17 SCI HG1 1HG H 0 1 N N N 123.749 113.536 35.328 -1.858 0.323 0.166 HG1 SCI 18 SCI HG2 2HG H 0 1 N N N 122.157 113.381 34.740 -0.296 1.110 -0.161 HG2 SCI 19 SCI HD1 1HD H 0 1 N N N 124.715 113.424 33.194 0.508 -0.953 -1.276 HD1 SCI 20 SCI HD2 2HD H 0 1 N N N 123.235 112.697 32.773 -1.053 -1.740 -0.947 HD2 SCI 21 SCI HN11 1HN1 H 0 0 N N N 124.398 116.062 29.418 -0.283 0.793 -5.282 HN11 SCI 22 SCI HN12 2HN1 H 0 0 N N N 123.838 116.790 30.794 -1.806 0.821 -4.574 HN12 SCI 23 SCI HS HS H 0 1 N N N 125.922 114.018 29.958 1.789 0.091 -4.573 HS SCI 24 SCI HO2 HO2 H 0 1 N N N 122.625 118.118 37.607 -0.265 -1.306 5.316 HO2 SCI 25 # 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 SCI N CA SING N N 1 SCI N HN1 SING N N 2 SCI N HN2 SING N N 3 SCI CA CB SING N N 4 SCI CA C SING N N 5 SCI CA HA SING N N 6 SCI CB CG SING N N 7 SCI CB HB1 SING N N 8 SCI CB HB2 SING N N 9 SCI CG CD SING N N 10 SCI CG HG1 SING N N 11 SCI CG HG2 SING N N 12 SCI CD NE SING N N 13 SCI CD HD1 SING N N 14 SCI CD HD2 SING N N 15 SCI NE CZ DOUB N Z 16 SCI CZ NH1 SING N N 17 SCI CZ S SING N N 18 SCI NH1 HN11 SING N N 19 SCI NH1 HN12 SING N N 20 SCI S HS SING N N 21 SCI C OT1 DOUB N N 22 SCI C OT2 SING N N 23 SCI OT2 HO2 SING N N 24 # 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 SCI SMILES ACDLabs 10.04 "O=C(O)C(N)CCC/N=C(\S)N" SCI SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCN=C(N)S)C(O)=O" SCI SMILES CACTVS 3.341 "N[CH](CCCN=C(N)S)C(O)=O" SCI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@@H](C(=O)O)N)C/N=C(/N)\S" SCI SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(C(=O)O)N)CN=C(N)S" SCI InChI InChI 1.03 "InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1" SCI InChIKey InChI 1.03 BKGWACHYAMTLAF-BYPYZUCNSA-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 SCI "SYSTEMATIC NAME" ACDLabs 10.04 "(Z)-N~5~-[amino(sulfanyl)methylidene]-L-ornithine" SCI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[(amino-sulfanyl-methylidene)amino]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 SCI "Create component" 1999-07-08 RCSB SCI "Modify descriptor" 2011-06-04 RCSB #