data_30V # _chem_comp.id 30V _chem_comp.name "S-[(2-carbamoylphenyl)selanyl]-L-cysteine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H12 N2 O3 S Se" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-15 _chem_comp.pdbx_modified_date 2014-07-03 _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 319.239 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 30V _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4QDU _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 30V N N N 0 1 N N N 51.753 22.635 46.924 -2.267 -0.917 -0.686 N 30V 1 30V CA CA C 0 1 N N R 50.899 22.951 45.826 -3.022 -0.355 0.442 CA 30V 2 30V CB CB C 0 1 N N N 50.078 24.204 46.120 -2.500 1.048 0.757 CB 30V 3 30V SG SG S 0 1 N N N 49.086 24.169 47.609 -0.741 0.955 1.193 SG 30V 4 30V SE SE SE 0 0 N N N 49.593 26.042 48.729 0.239 0.637 -0.762 SE 30V 5 30V C06 C06 C 0 1 Y N N 48.690 27.499 47.865 2.122 0.545 -0.225 C06 30V 6 30V C07 C07 C 0 1 Y N N 48.849 28.842 48.236 2.695 -0.682 0.111 C07 30V 7 30V C08 C08 C 0 1 N N N 49.751 29.331 49.374 1.884 -1.918 0.064 C08 30V 8 30V N09 N09 N 0 1 N N N 50.539 28.466 50.188 2.440 -3.102 0.389 N09 30V 9 30V O16 O16 O 0 1 N N N 49.799 30.522 49.598 0.716 -1.866 -0.268 O16 30V 10 30V C17 C17 C 0 1 Y N N 48.145 29.819 47.540 4.037 -0.739 0.492 C17 30V 11 30V C18 C18 C 0 1 Y N N 47.297 29.496 46.487 4.788 0.418 0.533 C18 30V 12 30V C19 C19 C 0 1 Y N N 47.153 28.167 46.124 4.214 1.632 0.199 C19 30V 13 30V C20 C20 C 0 1 Y N N 47.849 27.183 46.811 2.886 1.694 -0.184 C20 30V 14 30V C C C 0 1 N N N 51.817 23.198 44.639 -4.483 -0.278 0.080 C 30V 15 30V O O O 0 1 N N N 52.594 24.132 44.636 -4.819 -0.298 -1.080 O 30V 16 30V H H H 0 1 N N N 51.199 22.462 47.738 -2.549 -1.867 -0.872 H 30V 17 30V H2 H2 H 0 1 N Y N 52.289 21.819 46.705 -2.366 -0.342 -1.509 H2 30V 18 30V HA HA H 0 1 N N N 50.223 22.113 45.601 -2.898 -0.994 1.317 HA 30V 19 30V HB2 HB2 H 0 1 N N N 50.776 25.051 46.202 -2.624 1.687 -0.117 HB2 30V 20 30V HB1 HB1 H 0 1 N N N 49.400 24.368 45.269 -3.060 1.465 1.594 HB1 30V 21 30V H7 H7 H 0 1 N N N 51.108 28.846 50.917 3.372 -3.143 0.654 H7 30V 22 30V H8 H8 H 0 1 N N N 50.523 27.479 50.030 1.908 -3.912 0.358 H8 30V 23 30V H9 H9 H 0 1 N N N 48.260 30.854 47.825 4.486 -1.685 0.753 H9 30V 24 30V H10 H10 H 0 1 N N N 46.759 30.270 45.960 5.826 0.376 0.827 H10 30V 25 30V H11 H11 H 0 1 N N N 46.500 27.897 45.307 4.806 2.534 0.234 H11 30V 26 30V H12 H12 H 0 1 N N N 47.733 26.150 46.518 2.444 2.644 -0.444 H12 30V 27 30V OXT OXT O 0 1 N Y N ? ? ? -5.410 -0.186 1.047 OXT 30V 28 30V HXT HXT H 0 1 N Y N ? ? ? -6.334 -0.139 0.766 HXT 30V 29 # 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 30V O C DOUB N N 1 30V C CA SING N N 2 30V CA CB SING N N 3 30V CA N SING N N 4 30V CB SG SING N N 5 30V C19 C18 DOUB Y N 6 30V C19 C20 SING Y N 7 30V C18 C17 SING Y N 8 30V C20 C06 DOUB Y N 9 30V C17 C07 DOUB Y N 10 30V SG SE SING N N 11 30V C06 C07 SING Y N 12 30V C06 SE SING N N 13 30V C07 C08 SING N N 14 30V C08 O16 DOUB N N 15 30V C08 N09 SING N N 16 30V N H SING N N 17 30V N H2 SING N N 18 30V CA HA SING N N 19 30V CB HB2 SING N N 20 30V CB HB1 SING N N 21 30V N09 H7 SING N N 22 30V N09 H8 SING N N 23 30V C17 H9 SING N N 24 30V C18 H10 SING N N 25 30V C19 H11 SING N N 26 30V C20 H12 SING N N 27 30V C OXT SING N N 28 30V OXT HXT SING N N 29 # 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 30V SMILES ACDLabs 12.01 "O=C(O)C(N)CS[Se]c1ccccc1C(=O)N" 30V InChI InChI 1.03 "InChI=1S/C10H12N2O3SSe/c11-7(10(14)15)5-16-17-8-4-2-1-3-6(8)9(12)13/h1-4,7H,5,11H2,(H2,12,13)(H,14,15)/t7-/m0/s1" 30V InChIKey InChI 1.03 PCXNBMCCBAIGGP-ZETCQYMHSA-N 30V SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CS[Se]c1ccccc1C(N)=O)C(O)=O" 30V SMILES CACTVS 3.385 "N[CH](CS[Se]c1ccccc1C(N)=O)C(O)=O" 30V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)N)[Se]SC[C@@H](C(=O)O)N" 30V SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)N)[Se]SCC(C(=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 30V "SYSTEMATIC NAME" ACDLabs 12.01 "S-[(2-carbamoylphenyl)selanyl]-L-cysteine" 30V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-3-(2-aminocarbonylphenyl)selanylsulfanyl-2-azanyl-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 30V "Create component" 2014-05-15 RCSB 30V "Initial release" 2014-07-08 RCSB #