data_VLT # _chem_comp.id VLT _chem_comp.name "(2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 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 2010-09-24 _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 207.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VLT _chem_comp.pdbx_model_coordinates_details "not provided" _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 1TMB _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 VLT N N N 0 1 N N N Y Y N 16.098 -15.522 16.138 -0.644 1.262 -0.618 N VLT 1 VLT CA CA C 0 1 N N S Y N N 15.503 -16.844 16.396 -0.748 -0.193 -0.437 CA VLT 2 VLT C2 C2 C 0 1 N N N Y N N 15.559 -16.774 17.919 -2.186 -0.565 -0.182 C2 VLT 3 VLT C3 C3 C 0 1 N N N N N N 16.364 -17.938 15.691 0.109 -0.621 0.756 C3 VLT 4 VLT C4 C4 C 0 1 Y N N N N N 16.309 -17.538 14.202 1.562 -0.360 0.450 C4 VLT 5 VLT C5 C5 C 0 1 Y N N N N N 15.050 -17.678 13.579 2.128 0.859 0.775 C5 VLT 6 VLT C6 C6 C 0 1 Y N N N N N 17.368 -17.004 13.476 2.327 -1.342 -0.151 C6 VLT 7 VLT C7 C7 C 0 1 Y N N N N N 14.842 -17.313 12.253 3.459 1.100 0.496 C7 VLT 8 VLT C8 C8 C 0 1 Y N N N N N 17.166 -16.611 12.151 3.659 -1.106 -0.433 C8 VLT 9 VLT C9 C9 C 0 1 Y N N N N N 15.921 -16.772 11.554 4.228 0.118 -0.112 C9 VLT 10 VLT O1 O1 O 0 1 N N N N N N 15.716 -16.395 10.237 5.537 0.354 -0.389 O1 VLT 11 VLT C10 C10 C 0 1 N N N Y N N 15.559 -17.829 18.680 -3.136 0.364 -0.249 C10 VLT 12 VLT C C C 0 1 N N N Y N Y 15.581 -17.734 20.147 -4.538 0.000 0.000 C VLT 13 VLT O O O 0 1 N N N Y N Y 15.552 -18.855 20.642 -4.830 -1.149 0.267 O VLT 14 VLT OXT OXT O 0 1 N Y N Y N Y 15.609 -16.680 20.913 -5.501 0.942 -0.068 OXT VLT 15 VLT H H H 0 1 N N N Y Y N 16.152 -15.367 15.152 -1.150 1.561 -1.438 H VLT 16 VLT HA H1 H 0 1 N N N Y N N 14.499 -17.089 16.020 -0.396 -0.697 -1.337 H1 VLT 17 VLT H3 H3 H 0 1 N N N Y N N 15.601 -15.802 18.388 -2.445 -1.587 0.056 H3 VLT 18 VLT H4 H4 H 0 1 N N N N N N 17.397 -17.943 16.069 -0.184 -0.051 1.637 H4 VLT 19 VLT H5 H5 H 0 1 N N N N N N 15.949 -18.944 15.854 -0.037 -1.684 0.945 H5 VLT 20 VLT H6 H6 H 0 1 N N N N N N 14.225 -18.080 14.148 1.528 1.622 1.249 H6 VLT 21 VLT H7 H7 H 0 1 N N N N N N 18.340 -16.894 13.934 1.884 -2.295 -0.401 H7 VLT 22 VLT H8 H8 H 0 1 N N N N N N 13.879 -17.444 11.781 3.900 2.052 0.750 H8 VLT 23 VLT H9 H9 H 0 1 N N N N N N 17.981 -16.180 11.588 4.257 -1.873 -0.901 H9 VLT 24 VLT H10 H10 H 0 1 N N N N N N 16.523 -16.045 9.878 6.141 0.106 0.325 H10 VLT 25 VLT H11 H11 H 0 1 N N N Y N N 15.542 -18.806 18.220 -2.877 1.385 -0.486 H11 VLT 26 VLT HXT HXT H 0 1 N Y N Y N Y 15.602 -16.950 21.824 -6.408 0.655 0.103 HXT VLT 27 VLT H2 H2 H 0 1 N Y N Y Y N 15.529 -14.813 16.556 -0.964 1.752 0.204 H2 VLT 28 # 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 VLT N CA SING N N 1 VLT N H SING N N 2 VLT CA C2 SING N N 3 VLT CA C3 SING N N 4 VLT CA HA SING N N 5 VLT C2 C10 DOUB N N 6 VLT C2 H3 SING N E 7 VLT C3 C4 SING N N 8 VLT C3 H4 SING N N 9 VLT C3 H5 SING N N 10 VLT C4 C5 DOUB Y N 11 VLT C4 C6 SING Y N 12 VLT C5 C7 SING Y N 13 VLT C5 H6 SING N N 14 VLT C6 C8 DOUB Y N 15 VLT C6 H7 SING N N 16 VLT C7 C9 DOUB Y N 17 VLT C7 H8 SING N N 18 VLT C8 C9 SING Y N 19 VLT C8 H9 SING N N 20 VLT C9 O1 SING N N 21 VLT O1 H10 SING N N 22 VLT C10 C SING N N 23 VLT C10 H11 SING N N 24 VLT C O DOUB N N 25 VLT C OXT SING N N 26 VLT OXT HXT SING N N 27 VLT N H2 SING N N 28 # 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 VLT SMILES ACDLabs 12.01 "O=C(O)\C=C\C(N)Cc1ccc(O)cc1" VLT SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1ccc(O)cc1)\C=C\C(O)=O" VLT SMILES CACTVS 3.370 "N[CH](Cc1ccc(O)cc1)C=CC(O)=O" VLT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C[C@@H](/C=C/C(=O)O)N)O" VLT SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CC(C=CC(=O)O)N)O" VLT InChI InChI 1.03 "InChI=1S/C11H13NO3/c12-9(3-6-11(14)15)7-8-1-4-10(13)5-2-8/h1-6,9,13H,7,12H2,(H,14,15)/b6-3+/t9-/m1/s1" VLT InChIKey InChI 1.03 ZAFPASBXHDOXMD-BSPAPZMXSA-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 VLT "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid" VLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(E,4S)-4-azanyl-5-(4-hydroxyphenyl)pent-2-enoic 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 VLT "Create component" 2010-09-24 RCSB VLT "Modify aromatic_flag" 2011-06-04 RCSB VLT "Modify descriptor" 2011-06-04 RCSB VLT "Modify backbone" 2023-11-03 PDBE #