data_CCW # _chem_comp.id CCW _chem_comp.name "(S)-2-Amino-5-(2-(methylsulfonyl)acetimidamido)pentanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H17 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-02 _chem_comp.pdbx_modified_date 2015-04-24 _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 251.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CCW _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 5AGL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 CCW OA1 OA1 O 0 1 N N N 18.195 -1.657 58.965 5.893 0.370 0.924 OA1 CCW 1 CCW C C C 0 1 N N N 17.661 -1.399 57.870 5.127 -0.419 0.154 C CCW 2 CCW OA2 OA2 O 0 1 N N N 17.810 -2.190 56.936 5.406 -1.587 0.019 OA2 CCW 3 CCW CA CA C 0 1 N N S 16.850 -0.138 57.630 3.917 0.152 -0.540 CA CCW 4 CCW N N N 0 1 N N N 16.383 -0.131 56.250 3.536 -0.723 -1.657 N CCW 5 CCW CB CB C 0 1 N N N 15.630 -0.002 58.559 2.757 0.248 0.452 CB CCW 6 CCW CG CG C 0 1 N N N 15.053 1.418 58.400 1.569 0.941 -0.218 CG CCW 7 CCW CD CD C 0 1 N N N 13.526 1.555 58.371 0.408 1.037 0.775 CD CCW 8 CCW NE NE N 0 1 N N N 12.776 0.313 58.154 -0.686 1.803 0.174 NE CCW 9 CCW C1 C1 C 0 1 N N N 11.591 0.071 58.724 -1.821 1.231 -0.065 C1 CCW 10 CCW NH1 NH1 N 0 1 N N N 10.967 -1.036 58.604 -2.806 1.913 -0.730 NH1 CCW 11 CCW C2 C2 C 0 1 N N N 11.016 1.194 59.554 -2.060 -0.186 0.388 C2 CCW 12 CCW S3 S3 S 0 1 N N N 11.391 0.947 61.183 -3.784 -0.645 0.055 S3 CCW 13 CCW O6 O6 O 0 1 N N N 10.691 -0.260 61.571 -4.634 0.227 0.788 O6 CCW 14 CCW O5 O5 O 0 1 N N N 10.878 2.146 61.856 -3.957 -0.764 -1.350 O5 CCW 15 CCW C4 C4 C 0 1 N N N 13.013 0.930 61.478 -3.880 -2.300 0.791 C4 CCW 16 CCW HA1 HA1 H 0 1 N N N 18.665 -2.480 58.902 6.658 -0.041 1.349 HA1 CCW 17 CCW HA HA H 0 1 N N N 17.504 0.731 57.795 4.153 1.146 -0.921 HA CCW 18 CCW HN1 HN1 H 0 1 N N N 15.847 0.697 56.083 3.313 -1.651 -1.329 HN1 CCW 19 CCW HN2 HN2 H 0 1 N N N 17.169 -0.150 55.632 2.767 -0.329 -2.179 HN2 CCW 20 CCW HB1C HB1C H 0 0 N N N 14.868 -0.746 58.283 2.463 -0.754 0.766 HB1C CCW 21 CCW HB2C HB2C H 0 0 N N N 15.938 -0.163 59.603 3.070 0.824 1.323 HB2C CCW 22 CCW HG1C HG1C H 0 0 N N N 15.423 2.022 59.242 1.862 1.943 -0.531 HG1C CCW 23 CCW HG2C HG2C H 0 0 N N N 15.440 1.829 57.456 1.256 0.365 -1.089 HG2C CCW 24 CCW HD1C HD1C H 0 0 N N N 13.207 1.977 59.335 0.058 0.035 1.021 HD1C CCW 25 CCW HD2C HD2C H 0 0 N N N 13.265 2.252 57.561 0.746 1.537 1.682 HD2C CCW 26 CCW HH11 HH11 H 0 0 N N N 10.088 -1.167 59.062 -2.652 2.825 -1.021 HH11 CCW 27 CCW HH12 HH12 H 0 0 N N N 11.357 -1.773 58.052 -3.657 1.484 -0.909 HH12 CCW 28 CCW H21C H21C H 0 0 N N N 11.444 2.151 59.221 -1.395 -0.858 -0.154 H21C CCW 29 CCW H22C H22C H 0 0 N N N 9.923 1.218 59.430 -1.864 -0.264 1.457 H22C CCW 30 CCW H41C H41C H 0 0 N N N 13.189 0.766 62.551 -3.652 -2.238 1.855 H41C CCW 31 CCW H42C H42C H 0 0 N N N 13.482 0.119 60.901 -4.886 -2.699 0.658 H42C CCW 32 CCW H43C H43C H 0 0 N N N 13.450 1.894 61.178 -3.161 -2.957 0.303 H43C CCW 33 # 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 CCW OA1 C SING N N 1 CCW C OA2 DOUB N N 2 CCW C CA SING N N 3 CCW CA N SING N N 4 CCW CA CB SING N N 5 CCW CB CG SING N N 6 CCW CG CD SING N N 7 CCW CD NE SING N N 8 CCW NE C1 DOUB N N 9 CCW C1 NH1 SING N N 10 CCW C1 C2 SING N N 11 CCW C2 S3 SING N N 12 CCW S3 O6 DOUB N N 13 CCW S3 O5 DOUB N N 14 CCW S3 C4 SING N N 15 CCW OA1 HA1 SING N N 16 CCW CA HA SING N N 17 CCW N HN1 SING N N 18 CCW N HN2 SING N N 19 CCW CB HB1C SING N N 20 CCW CB HB2C SING N N 21 CCW CG HG1C SING N N 22 CCW CG HG2C SING N N 23 CCW CD HD1C SING N N 24 CCW CD HD2C SING N N 25 CCW NH1 HH11 SING N N 26 CCW NH1 HH12 SING N N 27 CCW C2 H21C SING N N 28 CCW C2 H22C SING N N 29 CCW C4 H41C SING N N 30 CCW C4 H42C SING N N 31 CCW C4 H43C SING N N 32 # 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 CCW SMILES ACDLabs 12.01 "O=S(=O)(CC(=N/CCCC(C(=O)O)N)\N)C" CCW InChI InChI 1.03 "InChI=1S/C8H17N3O4S/c1-16(14,15)5-7(10)11-4-2-3-6(9)8(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/t6-/m0/s1" CCW InChIKey InChI 1.03 ABSOUQYCCCLTCI-LURJTMIESA-N CCW SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)CC(N)=NCCC[C@H](N)C(O)=O" CCW SMILES CACTVS 3.385 "C[S](=O)(=O)CC(N)=NCCC[CH](N)C(O)=O" CCW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)C/C(=N\CCC[C@@H](C(=O)O)N)/N" CCW SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)CC(=NCCCC(C(=O)O)N)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 CCW "SYSTEMATIC NAME" ACDLabs 12.01 "(E)-N~5~-[1-amino-2-(methylsulfonyl)ethylidene]-L-ornithine" CCW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-5-[(E)-(1-azanyl-2-methylsulfonyl-ethylidene)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 CCW "Create component" 2015-02-02 EBI CCW "Initial release" 2015-04-29 RCSB #