data_3V5 # _chem_comp.id 3V5 _chem_comp.name "(3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "olivanic acid analog, open from" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-05 _chem_comp.pdbx_modified_date 2021-03-13 _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 289.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3V5 _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 4QTF _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 3V5 OAF OAF O 0 1 N N N 22.065 25.094 41.073 -0.319 -3.125 0.676 OAF 3V5 1 3V5 CAS CAS C 0 1 N N N 22.097 23.892 41.334 0.257 -2.592 -0.243 CAS 3V5 2 3V5 OAH OAH O 0 1 N N N 21.135 23.255 41.745 1.258 -3.231 -0.869 OAH 3V5 3 3V5 CAX CAX C 0 1 N N R 23.401 23.209 41.204 -0.152 -1.212 -0.690 CAX 3V5 4 3V5 CAW CAW C 0 1 N N S 23.313 21.866 40.487 0.715 -0.151 0.021 CAW 3V5 5 3V5 SAQ SAQ S 0 1 N N N 24.447 21.939 39.130 2.043 0.428 -1.070 SAQ 3V5 6 3V5 CAK CAK C 0 1 N N N 23.817 21.386 37.581 3.025 1.500 0.015 CAK 3V5 7 3V5 NAN NAN N 0 1 N N N 23.893 22.411 36.564 3.815 0.673 0.937 NAN 3V5 8 3V5 CAJ CAJ C 0 1 N N N 24.654 23.634 36.739 5.171 0.454 0.418 CAJ 3V5 9 3V5 NAB NAB N 0 1 N N N 23.899 24.604 37.496 6.082 1.453 0.993 NAB 3V5 10 3V5 CAM CAM C 0 1 N N N 23.635 20.822 41.556 -0.296 0.990 0.308 CAM 3V5 11 3V5 NAO NAO N 0 1 N N N 23.813 22.890 42.523 -1.554 -0.956 -0.310 NAO 3V5 12 3V5 CAV CAV C 0 1 N N S 23.153 21.639 42.726 -1.588 0.194 0.618 CAV 3V5 13 3V5 CAY CAY C 0 1 N N S 23.068 21.247 44.175 -2.822 1.058 0.350 CAY 3V5 14 3V5 CAR CAR C 0 1 N N N 24.119 20.389 44.868 -4.060 0.309 0.773 CAR 3V5 15 3V5 CAA CAA C 0 1 N N N 25.517 20.927 44.981 -5.306 1.066 1.153 CAA 3V5 16 3V5 OAE OAE O 0 1 N N N 23.843 19.364 45.448 -4.053 -0.899 0.806 OAE 3V5 17 3V5 CAT CAT C 0 1 N N N 21.621 20.920 44.267 -2.905 1.375 -1.120 CAT 3V5 18 3V5 OAG OAG O 0 1 N N N 20.980 21.629 44.990 -2.881 2.523 -1.493 OAG 3V5 19 3V5 H1 H1 H 0 1 N N N 20.384 23.831 41.825 1.481 -4.116 -0.549 H1 3V5 20 3V5 H2 H2 H 0 1 N N N 24.131 23.858 40.698 -0.038 -1.123 -1.770 H2 3V5 21 3V5 H3 H3 H 0 1 N N N 22.305 21.707 40.076 1.123 -0.548 0.951 H3 3V5 22 3V5 H4 H4 H 0 1 N N N 22.765 21.093 37.711 3.695 2.112 -0.588 H4 3V5 23 3V5 H5 H5 H 0 1 N N N 24.402 20.515 37.251 2.358 2.146 0.587 H5 3V5 24 3V5 H6 H6 H 0 1 N N N 22.951 22.694 36.386 3.352 -0.205 1.122 H6 3V5 25 3V5 H8 H8 H 0 1 N N N 25.587 23.405 37.275 5.509 -0.545 0.691 H8 3V5 26 3V5 H9 H9 H 0 1 N N N 24.893 24.054 35.751 5.165 0.551 -0.668 H9 3V5 27 3V5 H10 H10 H 0 1 N N N 24.441 25.438 37.605 6.057 1.427 2.001 H10 3V5 28 3V5 H11 H11 H 0 1 N N N 23.051 24.819 37.011 7.023 1.324 0.651 H11 3V5 29 3V5 H13 H13 H 0 1 N N N 23.065 19.890 41.425 0.016 1.579 1.171 H13 3V5 30 3V5 H14 H14 H 0 1 N N N 24.709 20.590 41.613 -0.428 1.624 -0.568 H14 3V5 31 3V5 H15 H15 H 0 1 N N N 24.807 22.794 42.583 -2.122 -0.781 -1.125 H15 3V5 32 3V5 H17 H17 H 0 1 N N N 22.106 21.851 42.465 -1.582 -0.152 1.651 H17 3V5 33 3V5 H18 H18 H 0 1 N N N 23.146 22.210 44.702 -2.747 1.985 0.919 H18 3V5 34 3V5 H19 H19 H 0 1 N N N 26.117 20.260 45.618 -5.922 1.220 0.268 H19 3V5 35 3V5 H20 H20 H 0 1 N N N 25.970 20.983 43.980 -5.867 0.494 1.892 H20 3V5 36 3V5 H21 H21 H 0 1 N N N 25.488 21.932 45.427 -5.029 2.032 1.576 H21 3V5 37 3V5 H22 H22 H 0 1 N N N 21.178 20.101 43.720 -2.984 0.575 -1.842 H22 3V5 38 # # 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 3V5 NAN CAJ SING N N 1 3V5 NAN CAK SING N N 2 3V5 CAJ NAB SING N N 3 3V5 CAK SAQ SING N N 4 3V5 SAQ CAW SING N N 5 3V5 CAW CAX SING N N 6 3V5 CAW CAM SING N N 7 3V5 OAF CAS DOUB N N 8 3V5 CAX CAS SING N N 9 3V5 CAX NAO SING N N 10 3V5 CAS OAH SING N N 11 3V5 CAM CAV SING N N 12 3V5 NAO CAV SING N N 13 3V5 CAV CAY SING N N 14 3V5 CAY CAT SING N N 15 3V5 CAY CAR SING N N 16 3V5 CAT OAG DOUB N N 17 3V5 CAR CAA SING N N 18 3V5 CAR OAE DOUB N N 19 3V5 OAH H1 SING N N 20 3V5 CAX H2 SING N N 21 3V5 CAW H3 SING N N 22 3V5 CAK H4 SING N N 23 3V5 CAK H5 SING N N 24 3V5 NAN H6 SING N N 25 3V5 CAJ H8 SING N N 26 3V5 CAJ H9 SING N N 27 3V5 NAB H10 SING N N 28 3V5 NAB H11 SING N N 29 3V5 CAM H13 SING N N 30 3V5 CAM H14 SING N N 31 3V5 NAO H15 SING N N 32 3V5 CAV H17 SING N N 33 3V5 CAY H18 SING N N 34 3V5 CAA H19 SING N N 35 3V5 CAA H20 SING N N 36 3V5 CAA H21 SING N N 37 3V5 CAT H22 SING N N 38 # # 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 3V5 SMILES ACDLabs 12.01 "O=C(C(C=O)C1NC(C(=O)O)C(SCNCN)C1)C" 3V5 InChI InChI 1.03 "InChI=1S/C11H19N3O4S/c1-6(16)7(3-15)8-2-9(19-5-13-4-12)10(14-8)11(17)18/h3,7-10,13-14H,2,4-5,12H2,1H3,(H,17,18)/t7-,8-,9-,10-/m0/s1" 3V5 InChIKey InChI 1.03 SKDDBJCIWUNJNL-XKNYDFJKSA-N 3V5 SMILES_CANONICAL CACTVS 3.385 "CC(=O)[C@H](C=O)[C@@H]1C[C@H](SCNCN)[C@H](N1)C(O)=O" 3V5 SMILES CACTVS 3.385 "CC(=O)[CH](C=O)[CH]1C[CH](SCNCN)[CH](N1)C(O)=O" 3V5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)[C@H](C=O)[C@@H]1C[C@@H]([C@H](N1)C(=O)O)SCNCN" 3V5 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)C(C=O)C1CC(C(N1)C(=O)O)SCNCN" # # 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 3V5 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline" 3V5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,5S)-3-[(aminomethylamino)methylsulfanyl]-5-[(2S)-1,3-bis(oxidanylidene)butan-2-yl]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 3V5 "Create component" 2014-11-05 RCSB 3V5 "Initial release" 2015-07-29 RCSB 3V5 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3V5 _pdbx_chem_comp_synonyms.name "olivanic acid analog, open from" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##