data_3V8 # _chem_comp.id 3V8 _chem_comp.name "(4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-12 _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 254.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3V8 _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 4WVU _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 3V8 C18 C18 C 0 1 N N N N N N 9.389 1.654 10.052 -2.487 0.275 -0.918 C18 3V8 1 3V8 CA C17 C 0 1 N N S Y N N 8.102 1.032 10.623 -3.830 0.065 -0.188 C17 3V8 2 3V8 C C16 C 0 1 N N N Y N Y 8.217 -0.487 10.725 -4.158 -1.405 -0.130 C16 3V8 3 3V8 C19 C19 C 0 1 N N S N N N 9.955 2.626 11.085 -1.827 1.425 -0.112 C19 3V8 4 3V8 C20 C20 C 0 1 N N N N N N 9.324 2.158 12.397 -2.292 1.103 1.330 C20 3V8 5 3V8 C11 C11 C 0 1 N N N N N N 14.820 2.246 8.754 3.766 -0.379 -0.487 C11 3V8 6 3V8 C12 C12 C 0 1 N N N N N N 14.948 2.727 10.187 2.989 0.279 0.655 C12 3V8 7 3V8 C10 C10 C 0 1 N N N N N N 14.273 0.834 8.669 5.043 -0.972 0.051 C10 3V8 8 3V8 O3 O3 O 0 1 N N N N N N 14.751 -0.066 9.360 5.304 -0.878 1.227 O3 3V8 9 3V8 O O5 O 0 1 N N N Y N Y 8.588 -1.016 11.772 -3.943 -2.033 0.880 O5 3V8 10 3V8 N N4 N 0 1 N N N Y Y N 8.036 1.582 11.983 -3.673 0.598 1.178 N4 3V8 11 3V8 N5 N5 N 0 1 Y N N N N N 11.464 2.617 11.181 -0.367 1.370 -0.218 N5 3V8 12 3V8 C30 C30 C 0 1 Y N N N N N 12.367 3.074 10.296 0.456 0.621 0.552 C30 3V8 13 3V8 C31 C31 C 0 1 Y N N N N N 13.579 2.693 10.797 1.712 0.872 0.116 C31 3V8 14 3V8 N8 N8 N 0 1 Y N N N N N 13.365 2.064 11.983 1.598 1.750 -0.886 N8 3V8 15 3V8 N9 N9 N 0 1 Y N N N N N 12.077 2.018 12.222 0.353 2.021 -1.063 N9 3V8 16 3V8 H21 H21 H 0 1 N N N N N N 10.124 0.862 9.845 -1.877 -0.627 -0.871 H21 3V8 17 3V8 H20 H20 H 0 1 N N N N N N 9.159 2.193 9.121 -2.654 0.576 -1.952 H20 3V8 18 3V8 HA H19 H 0 1 N N N Y N N 7.228 1.321 10.021 -4.623 0.601 -0.708 H19 3V8 19 3V8 H22 H22 H 0 1 N N N N N N 9.607 3.644 10.857 -2.204 2.395 -0.436 H22 3V8 20 3V8 H24 H24 H 0 1 N N N N N N 9.953 1.399 12.885 -1.654 0.338 1.772 H24 3V8 21 3V8 H23 H23 H 0 1 N N N N N N 9.172 3.005 13.082 -2.283 2.005 1.942 H23 3V8 22 3V8 H11 H11 H 0 1 N N N N N N 15.814 2.270 8.283 3.160 -1.166 -0.934 H11 3V8 23 3V8 H10 H10 H 0 1 N N N N N N 14.141 2.922 8.213 4.004 0.370 -1.243 H10 3V8 24 3V8 H13 H13 H 0 1 N N N N N N 15.625 2.065 10.746 2.751 -0.469 1.411 H13 3V8 25 3V8 H12 H12 H 0 1 N N N N N N 15.342 3.754 10.205 3.595 1.067 1.101 H12 3V8 26 3V8 H42 H42 H 0 1 N N N N N N 12.175 3.623 9.386 0.168 -0.043 1.354 H42 3V8 27 3V8 OXT OXT O 0 1 N Y N Y N Y 7.879 -1.188 9.641 -4.688 -2.017 -1.200 OXT 3V8 28 3V8 HXT HXT H 0 1 N Y N Y N Y 7.974 -2.116 9.821 -4.881 -2.961 -1.116 HXT 3V8 29 3V8 H H2 H 0 1 N Y N Y Y N 7.337 2.297 12.010 -4.347 1.326 1.362 H2 3V8 30 3V8 O1 O1 O 0 1 N Y N N N N 13.238 0.661 7.809 5.890 -1.604 -0.776 O1 3V8 31 3V8 H1 H1 H 0 1 N Y N N N N 12.955 -0.246 7.832 6.696 -1.968 -0.385 H1 3V8 32 # 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 3V8 C18 CA SING N N 1 3V8 C18 C19 SING N N 2 3V8 CA C SING N N 3 3V8 CA N SING N N 4 3V8 C O DOUB N N 5 3V8 C19 C20 SING N N 6 3V8 C19 N5 SING N N 7 3V8 C20 N SING N N 8 3V8 C11 C10 SING N N 9 3V8 C11 C12 SING N N 10 3V8 C12 C31 SING N N 11 3V8 C10 O3 DOUB N N 12 3V8 N5 C30 SING Y N 13 3V8 N5 N9 SING Y N 14 3V8 C30 C31 DOUB Y N 15 3V8 C31 N8 SING Y N 16 3V8 N8 N9 DOUB Y N 17 3V8 C18 H21 SING N N 18 3V8 C18 H20 SING N N 19 3V8 CA HA SING N N 20 3V8 C19 H22 SING N N 21 3V8 C20 H24 SING N N 22 3V8 C20 H23 SING N N 23 3V8 C11 H11 SING N N 24 3V8 C11 H10 SING N N 25 3V8 C12 H13 SING N N 26 3V8 C12 H12 SING N N 27 3V8 C30 H42 SING N N 28 3V8 C OXT SING N N 29 3V8 OXT HXT SING N N 30 3V8 N H SING N N 31 3V8 C10 O1 SING N N 32 3V8 O1 H1 SING N N 33 # 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 3V8 SMILES ACDLabs 12.01 "O=C(O)C2NCC(n1nnc(c1)CCC(=O)O)C2" 3V8 InChI InChI 1.03 "InChI=1S/C10H14N4O4/c15-9(16)2-1-6-5-14(13-12-6)7-3-8(10(17)18)11-4-7/h5,7-8,11H,1-4H2,(H,15,16)(H,17,18)/t7-,8-/m0/s1" 3V8 InChIKey InChI 1.03 HRFDVDAKRKYOIW-YUMQZZPRSA-N 3V8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCc1cn(nn1)[C@@H]2CN[C@@H](C2)C(O)=O" 3V8 SMILES CACTVS 3.385 "OC(=O)CCc1cn(nn1)[CH]2CN[CH](C2)C(O)=O" 3V8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(nnn1[C@H]2C[C@H](NC2)C(=O)O)CCC(=O)O" 3V8 SMILES "OpenEye OEToolkits" 1.9.2 "c1c(nnn1C2CC(NC2)C(=O)O)CCC(=O)O" # 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 3V8 "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline" 3V8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,4S)-4-[4-(3-hydroxy-3-oxopropyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic 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 3V8 "Create component" 2014-11-12 RCSB 3V8 "Other modification" 2015-03-02 RCSB 3V8 "Initial release" 2015-03-04 RCSB 3V8 "Modify backbone" 2023-11-03 PDBE #