data_V1V # _chem_comp.id V1V _chem_comp.name "(2S,3S)-3-amino-2-hydroxyhexanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-16 _chem_comp.pdbx_modified_date 2023-11-03 _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 147.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V1V _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 6XFN _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 V1V C01 C01 C 0 1 N N N N N N 6.008 -5.965 23.250 4.177 -0.215 0.016 C01 V1V 1 V1V C02 C02 C 0 1 N N N N N N 7.220 -5.267 23.893 2.839 0.322 -0.497 C02 V1V 2 V1V C03 C03 C 0 1 N N N N N N 8.265 -4.879 22.858 1.697 -0.308 0.303 C03 V1V 3 V1V CA C04 C 0 1 N N S Y N N 8.048 -3.503 22.132 0.359 0.228 -0.211 C04 V1V 4 V1V N N05 N 0 1 N N N Y Y N 6.810 -3.095 22.172 0.274 1.670 0.058 N05 V1V 5 V1V C23 C23 C 0 1 N N S Y N N 8.509 -3.686 20.512 -0.787 -0.493 0.503 C23 V1V 6 V1V O24 O24 O 0 1 N N N N N N 9.849 -3.292 20.637 -0.703 -1.895 0.241 O24 V1V 7 V1V C C26 C 0 1 N N N Y N Y 7.818 -2.598 19.525 -2.104 0.035 -0.003 C26 V1V 8 V1V O O27 O 0 1 N N N Y N Y 6.662 -2.538 19.253 -2.852 -0.691 -0.613 O27 V1V 9 V1V OXT O1 O 0 1 N Y N Y N Y 8.721 -1.649 18.937 -2.447 1.313 0.224 O1 V1V 10 V1V H1 H1 H 0 1 N N N N N N 5.279 -6.228 24.031 4.290 0.038 1.070 H1 V1V 11 V1V H10 H2 H 0 1 N N N N N N 5.538 -5.287 22.523 4.204 -1.298 -0.103 H2 V1V 12 V1V H3 H3 H 0 1 N N N N N N 6.341 -6.879 22.737 4.991 0.234 -0.554 H3 V1V 13 V1V H4 H4 H 0 1 N N N N N N 7.679 -5.951 24.623 2.812 1.405 -0.378 H4 V1V 14 V1V H5 H5 H 0 1 N N N N N N 6.875 -4.358 24.408 2.727 0.069 -1.551 H5 V1V 15 V1V H6 H6 H 0 1 N N N N N N 8.282 -5.665 22.088 1.724 -1.391 0.184 H6 V1V 16 V1V H7 H7 H 0 1 N N N N N N 9.241 -4.840 23.365 1.809 -0.055 1.357 H7 V1V 17 V1V HA H8 H 0 1 N N N Y N N 8.737 -2.770 22.576 0.286 0.054 -1.284 H8 V1V 18 V1V H H9 H 0 1 N N N Y Y N 6.526 -2.983 23.124 -0.573 2.060 -0.328 H9 V1V 19 V1V H2 H10 H 0 1 N Y N Y Y N 6.732 -2.219 21.696 0.339 1.857 1.048 H10 V1V 20 V1V H12 H12 H 0 1 N Y N Y N N 8.345 -4.718 20.168 -0.713 -0.319 1.576 H12 V1V 21 V1V H13 H13 H 0 1 N N N N N N 10.306 -3.898 21.209 -0.762 -2.124 -0.697 H13 V1V 22 V1V HXT H14 H 0 1 N Y N Y N Y 8.237 -1.060 18.370 -3.302 1.606 -0.119 H14 V1V 23 # 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 V1V O C DOUB N N 1 V1V C C23 SING N N 2 V1V C23 O24 SING N N 3 V1V C23 CA SING N N 4 V1V CA N SING N N 5 V1V CA C03 SING N N 6 V1V C03 C02 SING N N 7 V1V C01 C02 SING N N 8 V1V C OXT SING N N 9 V1V C01 H1 SING N N 10 V1V C01 H10 SING N N 11 V1V C01 H3 SING N N 12 V1V C02 H4 SING N N 13 V1V C02 H5 SING N N 14 V1V C03 H6 SING N N 15 V1V C03 H7 SING N N 16 V1V CA HA SING N N 17 V1V N H SING N N 18 V1V N H2 SING N N 19 V1V C23 H12 SING N N 20 V1V O24 H13 SING N N 21 V1V OXT HXT SING N N 22 # 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 V1V SMILES ACDLabs 12.01 "CCCC(N)C(O)C(O)=O" V1V InChI InChI 1.03 "InChI=1S/C6H13NO3/c1-2-3-4(7)5(8)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5-/m0/s1" V1V InChIKey InChI 1.03 OIFGOYXLBOWNGQ-WHFBIAKZSA-N V1V SMILES_CANONICAL CACTVS 3.385 "CCC[C@H](N)[C@H](O)C(O)=O" V1V SMILES CACTVS 3.385 "CCC[CH](N)[CH](O)C(O)=O" V1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[C@@H]([C@@H](C(=O)O)O)N" V1V SMILES "OpenEye OEToolkits" 2.0.7 "CCCC(C(C(=O)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 V1V "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S)-3-amino-2-hydroxyhexanoic acid" V1V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},3~{S})-3-azanyl-2-oxidanyl-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 V1V "Create component" 2020-06-16 RCSB V1V "Initial release" 2020-06-24 RCSB V1V "Modify backbone" 2023-11-03 PDBE #