data_AVN # _chem_comp.id AVN _chem_comp.name "(2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H7 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ACIVICIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-24 _chem_comp.pdbx_modified_date 2020-06-17 _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 178.574 _chem_comp.one_letter_code X _chem_comp.three_letter_code AVN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2Z8K _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.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 AVN C1 C1 C 0 1 N N N 13.975 -34.091 -23.240 2.720 -0.226 0.034 C1 AVN 1 AVN O1 O1 O 0 1 N Y N 14.863 -33.319 -22.614 2.876 -1.477 0.495 O1 AVN 2 AVN O2 O2 O 0 1 N N N 12.790 -33.844 -23.163 3.534 0.244 -0.725 O2 AVN 3 AVN C2 C2 C 0 1 N N S 14.504 -34.935 -24.382 1.526 0.590 0.458 C2 AVN 4 AVN N1 N1 N 0 1 N N N 13.568 -36.033 -24.665 1.804 2.016 0.238 N1 AVN 5 AVN C3 C3 C 0 1 N N S 14.771 -34.194 -25.674 0.306 0.175 -0.366 C3 AVN 6 AVN O3 O3 O 0 1 N N N 15.484 -34.821 -26.644 -0.062 -1.192 -0.092 O3 AVN 7 AVN N2 N2 N 0 1 N N N 15.558 -33.947 -27.824 -1.473 -1.267 -0.118 N2 AVN 8 AVN C4 C4 C 0 1 N N N 14.500 -33.020 -27.552 -2.038 -0.127 -0.013 C4 AVN 9 AVN C5 C5 C 0 1 N N N 13.936 -33.214 -26.097 -0.960 0.936 0.096 C5 AVN 10 AVN CL1 CL1 CL 0 0 N N N ? ? ? -3.750 0.160 0.001 CL1 AVN 11 AVN HO1 HO1 H 0 1 N Y N 14.409 -32.622 -22.154 3.656 -1.962 0.192 HO1 AVN 12 AVN H2 H2 H 0 1 N Y N 15.481 -35.297 -24.029 1.326 0.419 1.516 H2 AVN 13 AVN HN11 HN11 H 0 0 N N N 13.355 -36.047 -25.642 2.566 2.330 0.820 HN11 AVN 14 AVN HN12 HN12 H 0 0 N Y N 13.986 -36.903 -24.402 1.993 2.201 -0.736 HN12 AVN 15 AVN H3 H3 H 0 1 N N N 15.521 -33.553 -25.189 0.486 0.326 -1.430 H3 AVN 16 AVN H51 H51 H 0 1 N N N 12.877 -33.512 -26.080 -0.854 1.275 1.127 H51 AVN 17 AVN H52 H52 H 0 1 N N N 13.923 -32.307 -25.474 -1.173 1.774 -0.568 H52 AVN 18 # # 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 AVN C1 O1 SING N N 1 AVN C1 O2 DOUB N N 2 AVN C1 C2 SING N N 3 AVN O1 HO1 SING N N 4 AVN C2 H2 SING N N 5 AVN C2 N1 SING N N 6 AVN C2 C3 SING N N 7 AVN N1 HN11 SING N N 8 AVN N1 HN12 SING N N 9 AVN C3 H3 SING N N 10 AVN C3 O3 SING N N 11 AVN C3 C5 SING N N 12 AVN O3 N2 SING N N 13 AVN N2 C4 DOUB N N 14 AVN C4 CL1 SING N N 15 AVN C4 C5 SING N N 16 AVN C5 H51 SING N N 17 AVN C5 H52 SING N N 18 # # 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 AVN SMILES ACDLabs 10.04 "ClC1=NOC(C(C(=O)O)N)C1" AVN SMILES_CANONICAL CACTVS 3.341 "N[C@@H]([C@@H]1CC(=NO1)Cl)C(O)=O" AVN SMILES CACTVS 3.341 "N[CH]([CH]1CC(=NO1)Cl)C(O)=O" AVN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H](ON=C1Cl)[C@@H](C(=O)O)N" AVN SMILES "OpenEye OEToolkits" 1.5.0 "C1C(ON=C1Cl)C(C(=O)O)N" AVN InChI InChI 1.03 "InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1" AVN InChIKey InChI 1.03 QAWIHIJWNYOLBE-OKKQSCSOSA-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 AVN "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-amino[(5S)-3-chloro-4,5-dihydroisoxazol-5-yl]ethanoic acid" AVN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-2-[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]ethanoic 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 AVN "Create component" 2007-09-24 RCSB AVN "Modify descriptor" 2011-06-04 RCSB AVN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AVN _pdbx_chem_comp_synonyms.name ACIVICIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##