data_C3H # _chem_comp.id C3H _chem_comp.name "2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H24 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-09 _chem_comp.pdbx_modified_date 2018-06-22 _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 292.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C3H _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 6EXS _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 C3H O2 O1 O 0 1 N N N 17.857 2.325 32.613 4.581 -1.726 0.584 O2 C3H 1 C3H C11 C1 C 0 1 N N N 17.920 3.225 33.424 5.131 -0.871 -0.069 C11 C3H 2 C3H O3 O2 O 0 1 N N N 17.032 4.182 33.515 6.374 -1.075 -0.531 O3 C3H 3 C3H C10 C2 C 0 1 N N N 19.010 3.363 34.454 4.417 0.422 -0.371 C10 C3H 4 C3H N1 N1 N 0 1 N N N 20.315 2.994 33.949 3.083 0.396 0.234 N1 C3H 5 C3H C9 C3 C 0 1 N N N 21.081 3.863 33.290 2.260 1.454 0.094 C9 C3H 6 C3H O1 O3 O 0 1 N N N 20.837 4.236 32.141 2.623 2.426 -0.533 O1 C3H 7 C3H C8 C4 C 0 1 N N R 22.318 4.425 34.049 0.887 1.427 0.716 C8 C3H 8 C3H N N2 N 0 1 N N N 22.697 3.523 35.148 0.383 2.801 0.848 N C3H 9 C3H C7 C5 C 0 1 N N N 23.506 4.614 33.101 -0.060 0.620 -0.173 C7 C3H 10 C3H S S1 S 0 1 N N N 23.817 6.332 32.610 -1.712 0.588 0.576 S C3H 11 C3H C3 C6 C 0 1 N N S 24.788 7.210 33.976 -2.676 -0.398 -0.603 C3 C3H 12 C3H C4 C7 C 0 1 N N N 26.102 6.466 33.981 -2.664 0.287 -1.971 C4 C3H 13 C3H C5 C8 C 0 1 N N N 24.034 7.072 35.313 -4.118 -0.520 -0.107 C5 C3H 14 C3H C6 C9 C 0 1 N N N 24.810 7.254 36.602 -4.775 0.862 -0.103 C6 C3H 15 C3H O O4 O 0 1 N N N 24.268 6.528 37.674 -6.122 0.748 0.361 O C3H 16 C3H C2 C10 C 0 1 N N N 25.068 8.667 33.567 -2.059 -1.793 -0.726 C2 C3H 17 C3H C1 C11 C 0 1 N N N 24.399 9.825 34.293 -2.184 -2.525 0.612 C1 C3H 18 C3H C C12 C 0 1 N N N 24.953 11.163 33.876 -1.567 -3.920 0.489 C C3H 19 C3H H1 H1 H 0 1 N N N 16.357 4.052 32.859 6.790 -1.921 -0.315 H1 C3H 20 C3H H2 H2 H 0 1 N N N 19.047 4.411 34.788 4.987 1.255 0.040 H2 C3H 21 C3H H3 H3 H 0 1 N N N 18.769 2.714 35.309 4.325 0.542 -1.451 H3 C3H 22 C3H H4 H4 H 0 1 N N N 20.650 2.064 34.098 2.793 -0.382 0.735 H4 C3H 23 C3H H5 H5 H 0 1 N N N 22.046 5.407 34.465 0.944 0.965 1.701 H5 C3H 24 C3H H6 H6 H 0 1 N N N 21.919 3.402 35.764 0.956 3.337 1.482 H6 C3H 25 C3H H7 H7 H 0 1 N N N 22.966 2.636 34.773 0.322 3.252 -0.052 H7 C3H 26 C3H H9 H9 H 0 1 N N N 23.315 4.027 32.191 -0.117 1.082 -1.158 H9 C3H 27 C3H H10 H10 H 0 1 N N N 24.408 4.232 33.601 0.314 -0.399 -0.271 H10 C3H 28 C3H H11 H11 H 0 1 N N N 26.763 6.894 34.749 -1.636 0.374 -2.325 H11 C3H 29 C3H H12 H12 H 0 1 N N N 25.921 5.404 34.203 -3.243 -0.305 -2.680 H12 C3H 30 C3H H13 H13 H 0 1 N N N 26.579 6.558 32.994 -3.103 1.281 -1.884 H13 C3H 31 C3H H14 H14 H 0 1 N N N 23.228 7.821 35.310 -4.675 -1.185 -0.767 H14 C3H 32 C3H H15 H15 H 0 1 N N N 23.597 6.063 35.337 -4.121 -0.927 0.904 H15 C3H 33 C3H H16 H16 H 0 1 N N N 25.845 6.919 36.439 -4.218 1.527 0.558 H16 C3H 34 C3H H17 H17 H 0 1 N N N 24.808 8.322 36.865 -4.772 1.269 -1.114 H17 C3H 35 C3H H18 H18 H 0 1 N N N 24.790 6.677 38.454 -6.600 1.588 0.389 H18 C3H 36 C3H H19 H19 H 0 1 N N N 26.153 8.818 33.669 -2.583 -2.355 -1.499 H19 C3H 37 C3H H20 H20 H 0 1 N N N 24.784 8.755 32.508 -1.007 -1.702 -0.994 H20 C3H 38 C3H H21 H21 H 0 1 N N N 23.322 9.805 34.072 -1.660 -1.963 1.384 H21 C3H 39 C3H H22 H22 H 0 1 N N N 24.554 9.700 35.375 -3.237 -2.616 0.879 H22 C3H 40 C3H H23 H23 H 0 1 N N N 24.437 11.962 34.428 -1.656 -4.442 1.441 H23 C3H 41 C3H H24 H24 H 0 1 N N N 26.030 11.199 34.099 -2.092 -4.482 -0.284 H24 C3H 42 C3H H25 H25 H 0 1 N N N 24.797 11.304 32.796 -0.515 -3.829 0.221 H25 C3H 43 # 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 C3H O1 C9 DOUB N N 1 C3H S C7 SING N N 2 C3H S C3 SING N N 3 C3H O2 C11 DOUB N N 4 C3H C7 C8 SING N N 5 C3H C9 N1 SING N N 6 C3H C9 C8 SING N N 7 C3H C11 O3 SING N N 8 C3H C11 C10 SING N N 9 C3H C2 C3 SING N N 10 C3H C2 C1 SING N N 11 C3H C C1 SING N N 12 C3H N1 C10 SING N N 13 C3H C3 C4 SING N N 14 C3H C3 C5 SING N N 15 C3H C8 N SING N N 16 C3H C5 C6 SING N N 17 C3H C6 O SING N N 18 C3H O3 H1 SING N N 19 C3H C10 H2 SING N N 20 C3H C10 H3 SING N N 21 C3H N1 H4 SING N N 22 C3H C8 H5 SING N N 23 C3H N H6 SING N N 24 C3H N H7 SING N N 25 C3H C7 H9 SING N N 26 C3H C7 H10 SING N N 27 C3H C4 H11 SING N N 28 C3H C4 H12 SING N N 29 C3H C4 H13 SING N N 30 C3H C5 H14 SING N N 31 C3H C5 H15 SING N N 32 C3H C6 H16 SING N N 33 C3H C6 H17 SING N N 34 C3H O H18 SING N N 35 C3H C2 H19 SING N N 36 C3H C2 H20 SING N N 37 C3H C1 H21 SING N N 38 C3H C1 H22 SING N N 39 C3H C H23 SING N N 40 C3H C H24 SING N N 41 C3H C H25 SING N N 42 # 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 C3H InChI InChI 1.03 "InChI=1S/C12H24N2O4S/c1-3-4-12(2,5-6-15)19-8-9(13)11(18)14-7-10(16)17/h9,15H,3-8,13H2,1-2H3,(H,14,18)(H,16,17)/t9-,12-/m0/s1" C3H InChIKey InChI 1.03 FIKNGFBNGIHRJV-CABZTGNLSA-N C3H SMILES_CANONICAL CACTVS 3.385 "CCC[C@@](C)(CCO)SC[C@H](N)C(=O)NCC(O)=O" C3H SMILES CACTVS 3.385 "CCC[C](C)(CCO)SC[CH](N)C(=O)NCC(O)=O" C3H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC[C@@](C)(CCO)SC[C@@H](C(=O)NCC(=O)O)N" C3H SMILES "OpenEye OEToolkits" 2.0.6 "CCCC(C)(CCO)SCC(C(=O)NCC(=O)O)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 C3H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic 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 C3H "Create component" 2017-11-09 EBI C3H "Initial release" 2018-06-27 RCSB #