data_VB1 # _chem_comp.id VB1 _chem_comp.name "N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H23 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 349.403 _chem_comp.one_letter_code K _chem_comp.three_letter_code VB1 _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 2VBP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 VB1 C1 C1 C 0 1 N N N 5.978 3.932 8.399 7.126 0.926 0.118 C1 VB1 1 VB1 C2 C2 C 0 1 N N S 6.878 2.796 8.952 5.919 0.202 -0.422 C2 VB1 2 VB1 C3 C3 C 0 1 N N N 6.197 1.560 8.319 4.667 0.676 0.318 C3 VB1 3 VB1 CAV CAV C 0 1 N N S 11.107 -5.410 9.381 -5.038 0.882 -0.252 CAV VB1 4 VB1 C4 C4 C 0 1 N N N 6.874 0.269 8.815 3.429 0.036 -0.313 C4 VB1 5 VB1 C7 C7 C 0 1 N N N 6.133 -0.879 8.133 2.176 0.509 0.427 C7 VB1 6 VB1 C10 C10 C 0 1 N N N 6.686 -2.210 8.629 0.957 -0.122 -0.194 C10 VB1 7 VB1 N11 N11 N 0 1 N N N 7.199 -2.966 7.706 -0.268 0.152 0.297 N11 VB1 8 VB1 C12 C12 C 0 1 N N R 7.743 -4.322 8.067 -1.453 -0.461 -0.308 C12 VB1 9 VB1 C13 C13 C 0 1 N N N 9.159 -4.193 8.545 -2.657 0.407 -0.044 C13 VB1 10 VB1 N14 N14 N 0 1 N N N 6.830 2.757 10.443 6.087 -1.244 -0.226 N14 VB1 11 VB1 O15 O15 O 0 1 N N N 6.709 -2.569 9.806 1.078 -0.875 -1.137 O15 VB1 12 VB1 C16 C16 C 0 1 N N N 7.763 -5.193 6.797 -1.679 -1.846 0.303 C16 VB1 13 VB1 S17 S17 S 0 1 N N N 8.513 -4.363 5.321 -0.230 -2.890 -0.015 S17 VB1 14 VB1 O18 O18 O 0 1 N N N 9.744 -3.122 8.588 -2.537 1.435 0.587 O18 VB1 15 VB1 O19 O19 O 0 1 N Y N 5.301 4.511 9.292 7.395 2.177 -0.286 O19 VB1 16 VB1 O20 O20 O 0 1 N N N 6.036 4.202 7.169 7.848 0.381 0.919 O20 VB1 17 VB1 N29 N29 N 0 1 N N N 9.730 -5.364 8.904 -3.868 0.039 -0.509 N29 VB1 18 VB1 C31 C31 C 0 1 N N N 11.995 -6.170 8.329 -5.614 0.544 1.099 C31 VB1 19 VB1 C32 C32 C 0 1 N N N 10.678 -4.850 11.855 -5.551 1.094 -2.688 C32 VB1 20 VB1 C33 C33 C 0 1 N N N 11.165 -5.903 10.848 -6.092 0.634 -1.333 C33 VB1 21 VB1 O42 O42 O 0 1 N N N 13.233 -6.339 8.551 -5.100 -0.313 1.777 O42 VB1 22 VB1 O43 O43 O 0 1 N N N 11.399 -6.510 7.259 -6.699 1.195 1.548 O43 VB1 23 VB1 H321 1H32 H 0 0 N N N 10.562 -5.315 12.845 -4.647 0.535 -2.927 H321 VB1 24 VB1 H322 2H32 H 0 0 N N N 11.414 -4.035 11.917 -6.302 0.917 -3.458 H322 VB1 25 VB1 H323 3H32 H 0 0 N N N 9.710 -4.446 11.524 -5.319 2.158 -2.644 H323 VB1 26 VB1 H331 1H33 H 0 0 N N N 12.209 -6.153 11.087 -6.324 -0.430 -1.377 H331 VB1 27 VB1 H332 2H33 H 0 0 N N N 10.498 -6.774 10.931 -6.996 1.194 -1.094 H332 VB1 28 VB1 HAV HAV H 0 1 N N N 11.553 -4.407 9.445 -4.741 1.931 -0.268 HAV VB1 29 VB1 H29 H29 H 0 1 N N N 9.201 -6.210 8.842 -3.964 -0.784 -1.013 H29 VB1 30 VB1 H43 H43 H 0 1 N N N 12.022 -6.906 6.661 -7.032 0.943 2.420 H43 VB1 31 VB1 H12 H12 H 0 1 N N N 7.115 -4.766 8.853 -1.304 -0.558 -1.383 H12 VB1 32 VB1 H161 1H16 H 0 0 N N N 8.353 -6.096 7.014 -1.828 -1.749 1.378 H161 VB1 33 VB1 H162 2H16 H 0 0 N N N 6.715 -5.411 6.543 -2.561 -2.302 -0.147 H162 VB1 34 VB1 H11 H11 H 0 1 N N N 7.232 -2.648 6.758 -0.365 0.755 1.051 H11 VB1 35 VB1 H17 H17 H 0 1 N N N 8.689 -3.100 5.576 -0.563 -4.055 0.568 H17 VB1 36 VB1 H7C1 1H7C H 0 0 N N N 6.271 -0.808 7.044 2.242 0.217 1.475 H7C1 VB1 37 VB1 H7C2 2H7C H 0 0 N N N 5.061 -0.816 8.373 2.101 1.594 0.356 H7C2 VB1 38 VB1 H4C1 1H4C H 0 0 N N N 6.797 0.186 9.909 3.363 0.327 -1.361 H4C1 VB1 39 VB1 H4C2 2H4C H 0 0 N N N 7.947 0.257 8.571 3.504 -1.049 -0.242 H4C2 VB1 40 VB1 H3C1 1H3C H 0 0 N N N 6.286 1.618 7.224 4.732 0.384 1.366 H3C1 VB1 41 VB1 H3C2 2H3C H 0 0 N N N 5.136 1.545 8.610 4.591 1.761 0.247 H3C2 VB1 42 VB1 H2 H2 H 0 1 N Y N 7.948 2.890 8.715 5.815 0.415 -1.486 H2 VB1 43 VB1 H141 1H14 H 0 0 N N N 7.761 2.748 10.807 6.186 -1.467 0.753 H141 VB1 44 VB1 H142 2H14 H 0 0 N Y N 6.347 3.565 10.782 5.321 -1.756 -0.638 H142 VB1 45 VB1 H19 H19 H 0 1 N Y N 4.806 5.223 8.903 8.177 2.602 0.092 H19 VB1 46 # 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 VB1 C32 C33 SING N N 1 VB1 C33 CAV SING N N 2 VB1 CAV C31 SING N N 3 VB1 CAV N29 SING N N 4 VB1 C31 O43 SING N N 5 VB1 C31 O42 DOUB N N 6 VB1 N29 C13 SING N N 7 VB1 C13 O18 DOUB N N 8 VB1 C13 C12 SING N N 9 VB1 C12 C16 SING N N 10 VB1 C12 N11 SING N N 11 VB1 C16 S17 SING N N 12 VB1 N11 C10 SING N N 13 VB1 C10 O15 DOUB N N 14 VB1 C10 C7 SING N N 15 VB1 C7 C4 SING N N 16 VB1 C4 C3 SING N N 17 VB1 C3 C2 SING N N 18 VB1 C2 C1 SING N N 19 VB1 C2 N14 SING N N 20 VB1 C1 O20 DOUB N N 21 VB1 C1 O19 SING N N 22 VB1 C32 H321 SING N N 23 VB1 C32 H322 SING N N 24 VB1 C32 H323 SING N N 25 VB1 C33 H331 SING N N 26 VB1 C33 H332 SING N N 27 VB1 CAV HAV SING N N 28 VB1 N29 H29 SING N N 29 VB1 O43 H43 SING N N 30 VB1 C12 H12 SING N N 31 VB1 C16 H161 SING N N 32 VB1 C16 H162 SING N N 33 VB1 N11 H11 SING N N 34 VB1 S17 H17 SING N N 35 VB1 C7 H7C1 SING N N 36 VB1 C7 H7C2 SING N N 37 VB1 C4 H4C1 SING N N 38 VB1 C4 H4C2 SING N N 39 VB1 C3 H3C1 SING N N 40 VB1 C3 H3C2 SING N N 41 VB1 C2 H2 SING N N 42 VB1 N14 H141 SING N N 43 VB1 N14 H142 SING N N 44 VB1 O19 H19 SING N N 45 # 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 VB1 SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)CC)C(NC(=O)CCCC(C(=O)O)N)CS" VB1 SMILES_CANONICAL CACTVS 3.341 "CC[C@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O" VB1 SMILES CACTVS 3.341 "CC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O" VB1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N" VB1 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N" VB1 InChI InChI 1.03 "InChI=1S/C13H23N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h7-9,23H,2-6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1" VB1 InChIKey InChI 1.03 UATNWSMKVYUEOE-CIUDSAMLSA-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 VB1 "SYSTEMATIC NAME" ACDLabs 10.04 "N~6~-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine" VB1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-[[(2S)-1-hydroxy-1-oxo-butan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic 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 VB1 "Create component" 2007-09-14 PDBJ VB1 "Modify descriptor" 2011-06-04 RCSB #