data_X2O # _chem_comp.id X2O _chem_comp.name "(2R)-2-AMINO-3-[(2R)-2-METHYL-1,1-DIPHENYL-BUTYL]SULFANYL-PROPANOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "S-[(2R)-2-METHYL-1,1-DIPHENYLBUTYL]-L-CYSTEINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-15 _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 343.483 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X2O _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 2X2R _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 X2O CAL CAL C 0 1 Y N N 49.911 5.264 51.440 1.732 -2.022 -0.680 CAL X2O 1 X2O CAH CAH C 0 1 Y N N 51.049 4.795 50.796 1.721 -3.401 -0.770 CAH X2O 2 X2O CAF CAF C 0 1 Y N N 51.497 5.417 49.632 0.672 -4.121 -0.229 CAF X2O 3 X2O CAI CAI C 0 1 Y N N 50.810 6.515 49.126 -0.366 -3.461 0.402 CAI X2O 4 X2O CAM CAM C 0 1 Y N N 49.678 6.992 49.780 -0.355 -2.082 0.493 CAM X2O 5 X2O CAT CAT C 0 1 Y N N 49.216 6.353 50.923 0.694 -1.362 -0.049 CAT X2O 6 X2O CAX CAX C 0 1 N N N 47.992 6.919 51.645 0.706 0.142 0.049 CAX X2O 7 X2O SAR SAR S 0 1 N N N 48.595 8.468 52.449 -0.601 0.827 -1.006 SAR X2O 8 X2O CB CB C 0 1 N N N 49.845 7.841 53.648 -2.120 0.223 -0.218 CB X2O 9 X2O CA CA C 0 1 N N R 50.483 8.957 54.500 -3.335 0.850 -0.906 CA X2O 10 X2O C C C 0 1 N N N 51.537 8.380 55.462 -4.596 0.349 -0.252 C X2O 11 X2O OXT OXT O 0 1 N Y N 51.174 7.466 56.232 -5.082 -0.862 -0.570 OXT X2O 12 X2O O O O 0 1 N N N 52.692 8.862 55.399 -5.170 1.036 0.559 O X2O 13 X2O N N N 0 1 N N N 51.154 9.913 53.615 -3.267 2.312 -0.784 N X2O 14 X2O CAW CAW C 0 1 N N R 47.454 5.964 52.724 0.461 0.560 1.500 CAW X2O 15 X2O CAB CAB C 0 1 N N N 47.047 4.582 52.185 0.641 2.074 1.632 CAB X2O 16 X2O CAP CAP C 0 1 N N N 46.259 6.570 53.448 1.461 -0.154 2.412 CAP X2O 17 X2O CAA CAA C 0 1 N N N 45.754 5.604 54.522 1.179 0.219 3.869 CAA X2O 18 X2O CAU CAU C 0 1 Y N N 46.834 7.283 50.691 2.044 0.664 -0.406 CAU X2O 19 X2O CAN CAN C 0 1 Y N N 46.079 8.434 50.933 2.440 0.500 -1.720 CAN X2O 20 X2O CAJ CAJ C 0 1 Y N N 45.023 8.781 50.089 3.667 0.979 -2.138 CAJ X2O 21 X2O CAG CAG C 0 1 Y N N 44.712 7.975 48.996 4.499 1.623 -1.241 CAG X2O 22 X2O CAK CAK C 0 1 Y N N 45.461 6.824 48.752 4.103 1.788 0.073 CAK X2O 23 X2O CAO CAO C 0 1 Y N N 46.513 6.476 49.597 2.874 1.313 0.490 CAO X2O 24 X2O HAL HAL H 0 1 N N N 49.565 4.783 52.343 2.553 -1.460 -1.099 HAL X2O 25 X2O HAH HAH H 0 1 N N N 51.586 3.949 51.197 2.532 -3.917 -1.263 HAH X2O 26 X2O HAF HAF H 0 1 N N N 52.376 5.047 49.124 0.663 -5.198 -0.300 HAF X2O 27 X2O HAI HAI H 0 1 N N N 51.155 6.998 48.224 -1.186 -4.023 0.824 HAI X2O 28 X2O HAM HAM H 0 1 N N N 49.159 7.859 49.399 -1.166 -1.566 0.986 HAM X2O 29 X2O HAW HAW H 0 1 N N N 48.295 5.819 53.418 -0.553 0.288 1.791 HAW X2O 30 X2O HB1C HB1C H 0 0 N N N 49.347 7.132 54.326 -2.170 -0.862 -0.309 HB1C X2O 31 X2O HB2C HB2C H 0 0 N N N 50.651 7.370 53.067 -2.117 0.500 0.836 HB2C X2O 32 X2O HA HA H 0 1 N N N 49.686 9.445 55.081 -3.338 0.573 -1.961 HA X2O 33 X2O HN1 HN1 H 0 1 N N N 51.307 10.771 54.105 -3.263 2.594 0.185 HN1 X2O 34 X2O HN2 HN2 H 0 1 N N N 52.032 9.536 53.322 -2.463 2.679 -1.270 HN2 X2O 35 X2O HXT HXT H 0 1 N N N 51.910 7.190 56.766 -5.894 -1.140 -0.124 HXT X2O 36 X2O HAB1 HAB1 H 0 0 N N N 46.950 4.629 51.090 1.364 2.419 0.892 HAB1 X2O 37 X2O HAB2 HAB2 H 0 0 N N N 47.816 3.843 52.453 -0.315 2.569 1.465 HAB2 X2O 38 X2O HAB3 HAB3 H 0 0 N N N 46.084 4.286 52.626 1.004 2.311 2.632 HAB3 X2O 39 X2O HAP1 HAP1 H 0 0 N N N 46.562 7.515 53.922 1.362 -1.232 2.287 HAP1 X2O 40 X2O HAP2 HAP2 H 0 0 N N N 45.454 6.758 52.723 2.474 0.151 2.149 HAP2 X2O 41 X2O HAA1 HAA1 H 0 0 N N N 45.633 4.601 54.086 1.891 -0.290 4.518 HAA1 X2O 42 X2O HAA2 HAA2 H 0 0 N N N 46.481 5.560 55.346 1.278 1.297 3.994 HAA2 X2O 43 X2O HAA3 HAA3 H 0 0 N N N 44.785 5.956 54.905 0.166 -0.086 4.132 HAA3 X2O 44 X2O HAN HAN H 0 1 N N N 46.315 9.060 51.781 1.790 -0.003 -2.421 HAN X2O 45 X2O HAO HAO H 0 1 N N N 47.083 5.579 49.405 2.562 1.445 1.515 HAO X2O 46 X2O HAJ HAJ H 0 1 N N N 44.447 9.674 50.283 3.977 0.850 -3.164 HAJ X2O 47 X2O HAG HAG H 0 1 N N N 43.895 8.240 48.341 5.459 1.997 -1.566 HAG X2O 48 X2O HAK HAK H 0 1 N N N 45.224 6.199 47.904 4.753 2.291 0.774 HAK X2O 49 # # 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 X2O CAL CAH SING Y N 1 X2O CAL CAT DOUB Y N 2 X2O CAH CAF DOUB Y N 3 X2O CAF CAI SING Y N 4 X2O CAI CAM DOUB Y N 5 X2O CAM CAT SING Y N 6 X2O CAT CAX SING N N 7 X2O CAX SAR SING N N 8 X2O CAX CAW SING N N 9 X2O CAX CAU SING N N 10 X2O SAR CB SING N N 11 X2O CB CA SING N N 12 X2O CA C SING N N 13 X2O CA N SING N N 14 X2O C OXT SING N N 15 X2O C O DOUB N N 16 X2O CAW CAB SING N N 17 X2O CAW CAP SING N N 18 X2O CAP CAA SING N N 19 X2O CAU CAN SING Y N 20 X2O CAU CAO DOUB Y N 21 X2O CAN CAJ DOUB Y N 22 X2O CAJ CAG SING Y N 23 X2O CAG CAK DOUB Y N 24 X2O CAK CAO SING Y N 25 X2O CAL HAL SING N N 26 X2O CAH HAH SING N N 27 X2O CAF HAF SING N N 28 X2O CAI HAI SING N N 29 X2O CAM HAM SING N N 30 X2O CAW HAW SING N N 31 X2O CB HB1C SING N N 32 X2O CB HB2C SING N N 33 X2O CA HA SING N N 34 X2O N HN1 SING N N 35 X2O N HN2 SING N N 36 X2O OXT HXT SING N N 37 X2O CAB HAB1 SING N N 38 X2O CAB HAB2 SING N N 39 X2O CAB HAB3 SING N N 40 X2O CAP HAP1 SING N N 41 X2O CAP HAP2 SING N N 42 X2O CAA HAA1 SING N N 43 X2O CAA HAA2 SING N N 44 X2O CAA HAA3 SING N N 45 X2O CAN HAN SING N N 46 X2O CAO HAO SING N N 47 X2O CAJ HAJ SING N N 48 X2O CAG HAG SING N N 49 X2O CAK HAK SING N N 50 # # 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 X2O SMILES ACDLabs 10.04 "O=C(O)C(N)CSC(c1ccccc1)(c2ccccc2)C(C)CC" X2O SMILES_CANONICAL CACTVS 3.352 "CC[C@@H](C)C(SC[C@H](N)C(O)=O)(c1ccccc1)c2ccccc2" X2O SMILES CACTVS 3.352 "CC[CH](C)C(SC[CH](N)C(O)=O)(c1ccccc1)c2ccccc2" X2O SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC[C@@H](C)C(c1ccccc1)(c2ccccc2)SC[C@@H](C(=O)O)N" X2O SMILES "OpenEye OEToolkits" 1.6.1 "CCC(C)C(c1ccccc1)(c2ccccc2)SCC(C(=O)O)N" X2O InChI InChI 1.03 "InChI=1S/C20H25NO2S/c1-3-15(2)20(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-14-18(21)19(22)23/h4-13,15,18H,3,14,21H2,1-2H3,(H,22,23)/t15-,18+/m1/s1" X2O InChIKey InChI 1.03 AEXWHNCQYTYTMP-QAPCUYQASA-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 X2O "SYSTEMATIC NAME" ACDLabs 10.04 "S-[(2R)-2-methyl-1,1-diphenylbutyl]-L-cysteine" X2O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-amino-3-[(2R)-2-methyl-1,1-diphenyl-butyl]sulfanyl-propanoic 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 X2O "Create component" 2010-01-15 EBI X2O "Modify aromatic_flag" 2011-06-04 RCSB X2O "Modify descriptor" 2011-06-04 RCSB X2O "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id X2O _pdbx_chem_comp_synonyms.name "S-[(2R)-2-METHYL-1,1-DIPHENYLBUTYL]-L-CYSTEINE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##