data_4N8 # _chem_comp.id 4N8 _chem_comp.name "1-[(furan-2-ylmethyl)carbamothioyl]-L-proline" _chem_comp.type "L-peptide NH3 amino terminus" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H14 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-20 _chem_comp.pdbx_modified_date 2016-09-23 _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 254.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4N8 _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 4Z15 _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 4N8 C C1 C 0 1 N N N 21.753 5.492 -18.263 -3.245 -0.620 -0.563 C 4N8 1 4N8 N N1 N 0 1 N N N 22.678 7.783 -18.347 -1.315 0.651 0.212 N 4N8 2 4N8 CA C2 C 0 1 N N S 21.931 6.828 -17.560 -2.755 0.426 0.405 CA 4N8 3 4N8 CB C3 C 0 1 N N N 20.598 7.486 -17.226 -3.468 1.768 0.134 CB 4N8 4 4N8 OXT O1 O 0 1 N Y N 21.308 5.459 -19.395 -4.410 -1.248 -0.339 OXT 4N8 5 4N8 CG C4 C 0 1 N N N 20.422 8.532 -18.345 -2.342 2.811 0.355 CG 4N8 6 4N8 CD C5 C 0 1 N N N 21.841 8.954 -18.609 -1.105 2.054 -0.190 CD 4N8 7 4N8 S1 S1 S 0 1 N N N 24.716 8.720 -19.663 -0.755 -1.864 0.857 S1 4N8 8 4N8 C1 C6 C 0 1 N N N 23.933 7.608 -18.725 -0.347 -0.272 0.379 C1 4N8 9 4N8 N1 N2 N 0 1 N N N 24.576 6.486 -18.383 0.943 0.059 0.170 N1 4N8 10 4N8 C2 C7 C 0 1 N N N 25.869 5.997 -18.854 1.995 -0.943 0.352 C2 4N8 11 4N8 C4 C8 C 0 1 Y N N 26.343 4.979 -17.843 3.337 -0.323 0.058 C4 4N8 12 4N8 O1 O2 O 0 1 Y N N 26.598 5.345 -16.543 3.940 -0.289 -1.142 O1 4N8 13 4N8 C7 C9 C 0 1 Y N N 27.072 4.226 -15.896 5.121 0.343 -1.031 C7 4N8 14 4N8 C6 C10 C 0 1 Y N N 27.083 3.188 -16.820 5.282 0.720 0.250 C6 4N8 15 4N8 C5 C11 C 0 1 Y N N 26.605 3.655 -18.073 4.130 0.296 0.951 C5 4N8 16 4N8 H2 H2 H 0 1 N N N 22.466 6.647 -16.616 -2.946 0.102 1.428 H2 4N8 17 4N8 H3 H3 H 0 1 N N N 20.635 7.969 -16.238 -3.836 1.809 -0.891 H3 4N8 18 4N8 H4 H4 H 0 1 N N N 19.781 6.750 -17.244 -4.284 1.921 0.841 H4 4N8 19 4N8 H5 H5 H 0 1 N N N 19.810 9.381 -18.005 -2.530 3.717 -0.221 H5 4N8 20 4N8 H6 H6 H 0 1 N N N 19.965 8.085 -19.241 -2.225 3.041 1.414 H6 4N8 21 4N8 H7 H7 H 0 1 N N N 22.123 9.780 -17.939 -0.192 2.444 0.261 H7 4N8 22 4N8 H8 H8 H 0 1 N N N 21.954 9.275 -19.655 -1.058 2.135 -1.275 H8 4N8 23 4N8 H9 H9 H 0 1 N N N 24.109 5.905 -17.716 1.174 0.961 -0.101 H9 4N8 24 4N8 H10 H10 H 0 1 N N N 25.759 5.527 -19.842 1.980 -1.304 1.380 H10 4N8 25 4N8 H11 H11 H 0 1 N N N 26.587 6.828 -18.921 1.824 -1.778 -0.329 H11 4N8 26 4N8 H12 H12 H 0 1 N N N 27.378 4.166 -14.862 5.821 0.517 -1.834 H12 4N8 27 4N8 H13 H13 H 0 1 N N N 27.406 2.178 -16.616 6.128 1.249 0.663 H13 4N8 28 4N8 H14 H14 H 0 1 N N N 26.478 3.098 -18.990 3.927 0.439 2.001 H14 4N8 29 4N8 O2 O3 O 0 1 N N N 21.767 4.362 -17.544 -2.592 -0.889 -1.543 O2 4N8 30 4N8 HXT H1 H 0 1 N Y N 21.023 4.576 -19.598 -4.683 -1.911 -0.988 HXT 4N8 31 # 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 4N8 S1 C1 DOUB N N 1 4N8 OXT C SING N N 2 4N8 C2 N1 SING N N 3 4N8 C2 C4 SING N N 4 4N8 C1 N1 SING N N 5 4N8 C1 N SING N N 6 4N8 CD N SING N N 7 4N8 CD CG SING N N 8 4N8 N CA SING N N 9 4N8 CG CB SING N N 10 4N8 C CA SING N N 11 4N8 C5 C4 DOUB Y N 12 4N8 C5 C6 SING Y N 13 4N8 C4 O1 SING Y N 14 4N8 CA CB SING N N 15 4N8 C6 C7 DOUB Y N 16 4N8 O1 C7 SING Y N 17 4N8 CA H2 SING N N 18 4N8 CB H3 SING N N 19 4N8 CB H4 SING N N 20 4N8 CG H5 SING N N 21 4N8 CG H6 SING N N 22 4N8 CD H7 SING N N 23 4N8 CD H8 SING N N 24 4N8 N1 H9 SING N N 25 4N8 C2 H10 SING N N 26 4N8 C2 H11 SING N N 27 4N8 C7 H12 SING N N 28 4N8 C6 H13 SING N N 29 4N8 C5 H14 SING N N 30 4N8 C O2 DOUB N N 31 4N8 OXT HXT 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 4N8 SMILES ACDLabs 12.01 "C(C1N(CCC1)C(=S)NCc2occc2)(=O)O" 4N8 InChI InChI 1.03 "InChI=1S/C11H14N2O3S/c14-10(15)9-4-1-5-13(9)11(17)12-7-8-3-2-6-16-8/h2-3,6,9H,1,4-5,7H2,(H,12,17)(H,14,15)/t9-/m0/s1" 4N8 InChIKey InChI 1.03 MEWFQTNZRMRRLT-VIFPVBQESA-N 4N8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CCCN1C(=S)NCc2occc2" 4N8 SMILES CACTVS 3.385 "OC(=O)[CH]1CCCN1C(=S)NCc2occc2" 4N8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(oc1)CNC(=S)N2CCC[C@H]2C(=O)O" 4N8 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(oc1)CNC(=S)N2CCCC2C(=O)O" # 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 4N8 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(furan-2-ylmethyl)carbamothioyl]-L-proline" 4N8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic 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 4N8 "Create component" 2015-04-20 RCSB 4N8 "Initial release" 2016-09-28 RCSB #