data_FOD # _chem_comp.id FOD _chem_comp.name "(2S)-2-amino-4-[1-(trans-4-hydroxycyclohexyl)-1H-1,2,3-triazol-4-yl]butanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H20 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-11 _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 268.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FOD _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 6CXG _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 FOD C5 C1 C 0 1 Y N N N N N -4.147 27.754 -42.829 -0.718 0.878 -0.041 C5 FOD 1 FOD C6 C2 C 0 1 Y N N N N N -5.242 28.104 -43.561 0.507 0.508 -0.483 C6 FOD 2 FOD C7 C3 C 0 1 N N N N N N -6.753 30.158 -43.503 2.812 0.524 0.510 C7 FOD 3 FOD C8 C4 C 0 1 N N N N N N -7.547 30.578 -42.280 3.093 -0.928 0.903 C8 FOD 4 FOD N2 N1 N 0 1 Y N N N N N -3.905 28.749 -41.935 -0.549 1.336 1.205 N2 FOD 5 FOD C9 C5 C 0 1 N N N N N N -8.712 31.468 -42.702 4.602 -1.178 0.882 C9 FOD 6 FOD C10 C6 C 0 1 N N N N N N -8.242 32.658 -43.506 5.144 -0.916 -0.524 C10 FOD 7 FOD C11 C7 C 0 1 N N N N N N -7.395 32.227 -44.678 4.863 0.536 -0.916 C11 FOD 8 FOD C12 C8 C 0 1 N N N N N N -6.217 31.375 -44.229 3.354 0.787 -0.896 C12 FOD 9 FOD N3 N2 N 0 1 Y N N N N N -4.803 29.692 -42.084 0.697 1.256 1.513 N3 FOD 10 FOD N4 N3 N 0 1 Y N N N N N -5.620 29.301 -43.081 1.367 0.765 0.530 N4 FOD 11 FOD N N4 N 0 1 N N N Y Y N -2.807 23.775 -44.121 -4.928 1.260 -0.899 N FOD 12 FOD CA C9 C 0 1 N N S Y N N -3.131 24.017 -42.715 -4.353 -0.085 -0.763 CA FOD 13 FOD OXT O1 O 0 1 N Y N Y N Y -4.862 22.249 -42.773 -5.215 -2.306 -0.114 OXT FOD 14 FOD CB C10 C 0 1 N N N N N N -4.017 25.242 -42.556 -3.036 -0.001 0.012 CB FOD 15 FOD CG C11 C 0 1 N N N N N N -3.274 26.540 -42.875 -2.015 0.795 -0.803 CG FOD 16 FOD O2 O2 O 0 1 N N N N N N -9.376 33.374 -44.000 6.553 -1.150 -0.543 O2 FOD 17 FOD C C12 C 0 1 N N N Y N Y -3.743 22.773 -42.087 -5.318 -0.971 -0.018 C FOD 18 FOD H1 H1 H 0 1 N N N N N N -5.706 27.540 -44.356 0.749 0.092 -1.450 H1 FOD 19 FOD H12 H2 H 0 1 N N N N N N -7.409 29.593 -44.182 3.301 1.193 1.219 H12 FOD 20 FOD H3 H3 H 0 1 N N N N N N -7.936 29.683 -41.772 2.707 -1.114 1.905 H3 FOD 21 FOD H4 H4 H 0 1 N N N N N N -6.893 31.134 -41.593 2.604 -1.596 0.194 H4 FOD 22 FOD H5 H5 H 0 1 N N N N N N -9.230 31.828 -41.801 5.091 -0.510 1.591 H5 FOD 23 FOD H6 H6 H 0 1 N N N N N N -9.409 30.877 -43.314 4.802 -2.213 1.162 H6 FOD 24 FOD H7 H7 H 0 1 N N N N N N -7.641 33.310 -42.855 4.655 -1.585 -1.232 H7 FOD 25 FOD H8 H8 H 0 1 N N N N N N -7.014 33.122 -45.192 5.352 1.205 -0.208 H8 FOD 26 FOD H9 H9 H 0 1 N N N N N N -8.016 31.642 -45.372 5.249 0.723 -1.918 H9 FOD 27 FOD H10 H10 H 0 1 N N N N N N -5.634 31.057 -45.106 2.865 0.118 -1.604 H10 FOD 28 FOD H11 H11 H 0 1 N N N N N N -5.574 31.957 -43.552 3.153 1.821 -1.176 H11 FOD 29 FOD H H12 H 0 1 N N N Y Y N -2.225 22.965 -44.195 -5.110 1.669 0.006 H FOD 30 FOD H2 H13 H 0 1 N Y N Y Y N -3.651 23.627 -44.637 -4.328 1.856 -1.450 H2 FOD 31 FOD HA H15 H 0 1 N N N Y N N -2.191 24.223 -42.181 -4.167 -0.502 -1.752 HA FOD 32 FOD HB1 H17 H 0 1 N N N N N N -4.377 25.286 -41.517 -3.207 0.497 0.966 HB1 FOD 33 FOD HB2 H18 H 0 1 N N N N N N -4.875 25.149 -43.238 -2.655 -1.007 0.190 HB2 FOD 34 FOD HG1 H19 H 0 1 N N N N N N -2.846 26.457 -43.885 -2.396 1.801 -0.981 H19 FOD 35 FOD HG2 H20 H 0 1 N N N N N N -2.463 26.666 -42.142 -1.844 0.297 -1.758 H20 FOD 36 FOD H21 H21 H 0 1 N N N N N N -9.918 33.651 -43.271 6.965 -1.003 -1.405 H21 FOD 37 FOD O O O 0 1 N N N Y N Y -3.202 22.235 -40.996 -6.185 -0.479 0.666 O FOD 38 FOD HXT HXT H 0 1 N Y N Y N Y -5.162 21.461 -42.335 -5.857 -2.832 0.382 H13 FOD 39 # 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 FOD C11 C12 SING N N 1 FOD C11 C10 SING N N 2 FOD C12 C7 SING N N 3 FOD N CA SING N N 4 FOD O2 C10 SING N N 5 FOD C6 N4 SING Y N 6 FOD C6 C5 DOUB Y N 7 FOD C10 C9 SING N N 8 FOD C7 N4 SING N N 9 FOD C7 C8 SING N N 10 FOD N4 N3 SING Y N 11 FOD CG C5 SING N N 12 FOD CG CB SING N N 13 FOD C5 N2 SING Y N 14 FOD OXT C SING N N 15 FOD CA CB SING N N 16 FOD CA C SING N N 17 FOD C9 C8 SING N N 18 FOD N3 N2 DOUB Y N 19 FOD C6 H1 SING N N 20 FOD C7 H12 SING N N 21 FOD C8 H3 SING N N 22 FOD C8 H4 SING N N 23 FOD C9 H5 SING N N 24 FOD C9 H6 SING N N 25 FOD C10 H7 SING N N 26 FOD C11 H8 SING N N 27 FOD C11 H9 SING N N 28 FOD C12 H10 SING N N 29 FOD C12 H11 SING N N 30 FOD N H SING N N 31 FOD N H2 SING N N 32 FOD CA HA SING N N 33 FOD CB HB1 SING N N 34 FOD CB HB2 SING N N 35 FOD CG HG1 SING N N 36 FOD CG HG2 SING N N 37 FOD O2 H21 SING N N 38 FOD C O DOUB N N 39 FOD OXT HXT SING N N 40 # 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 FOD SMILES ACDLabs 12.01 "c1(nnn(c1)C2CCC(CC2)O)CCC(N)C(O)=O" FOD InChI InChI 1.03 "InChI=1S/C12H20N4O3/c13-11(12(18)19)6-1-8-7-16(15-14-8)9-2-4-10(17)5-3-9/h7,9-11,17H,1-6,13H2,(H,18,19)/t9-,10-,11-/m0/s1" FOD InChIKey InChI 1.03 UMDKTMNWTHWTPL-DCAQKATOSA-N FOD SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCc1cn(nn1)[C@H]2CC[C@H](O)CC2)C(O)=O" FOD SMILES CACTVS 3.385 "N[CH](CCc1cn(nn1)[CH]2CC[CH](O)CC2)C(O)=O" FOD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(nnn1C2CCC(CC2)O)CC[C@@H](C(=O)O)N" FOD SMILES "OpenEye OEToolkits" 2.0.6 "c1c(nnn1C2CCC(CC2)O)CCC(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 FOD "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-[1-(trans-4-hydroxycyclohexyl)-1H-1,2,3-triazol-4-yl]butanoic acid" FOD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-4-[1-(4-oxidanylcyclohexyl)-1,2,3-triazol-4-yl]butanoic 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 FOD "Create component" 2018-04-11 RCSB FOD "Modify formula" 2018-11-30 RCSB FOD "Modify atom id" 2018-11-30 RCSB FOD "Initial release" 2019-02-20 RCSB FOD "Modify backbone" 2023-11-03 PDBE #