data_8BD # _chem_comp.id 8BD _chem_comp.name "3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(E)-3-(2-methoxybenzylideneaminooxy)propanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-06 _chem_comp.pdbx_modified_date 2021-03-01 _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 223.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8BD _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 3GS7 _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 8BD CAA CAA C 0 1 N N N 21.159 39.867 22.361 5.198 -0.973 -0.580 CAA 8BD 1 8BD OAL OAL O 0 1 N N N 21.085 40.747 21.246 3.815 -1.179 -0.283 OAL 8BD 2 8BD CAP CAP C 0 1 Y N N 21.104 42.115 21.448 3.061 -0.073 -0.061 CAP 8BD 3 8BD CAH CAH C 0 1 Y N N 21.164 43.065 20.373 3.624 1.188 -0.179 CAH 8BD 4 8BD CAF CAF C 0 1 Y N N 21.139 44.441 20.619 2.855 2.314 0.048 CAF 8BD 5 8BD CAE CAE C 0 1 Y N N 21.050 44.881 21.923 1.520 2.192 0.395 CAE 8BD 6 8BD CAG CAG C 0 1 Y N N 20.986 43.948 22.991 0.945 0.945 0.517 CAG 8BD 7 8BD CAO CAO C 0 1 Y N N 21.015 42.558 22.762 1.709 -0.200 0.285 CAO 8BD 8 8BD CAD CAD C 0 1 N N N 20.947 41.596 23.810 1.098 -1.537 0.408 CAD 8BD 9 8BD NAK NAK N 0 1 N N N 20.779 41.726 25.101 -0.185 -1.673 0.318 NAK 8BD 10 8BD OAM OAM O 0 1 N N N 20.616 42.897 25.731 -1.003 -0.540 0.088 OAM 8BD 11 8BD CAI CAI C 0 1 N N N 20.408 42.595 27.105 -2.401 -0.831 0.044 CAI 8BD 12 8BD CAJ CAJ C 0 1 N N N 21.763 42.474 27.772 -3.178 0.446 -0.284 CAJ 8BD 13 8BD CAN CAN C 0 1 N N N 21.598 42.126 29.229 -4.657 0.175 -0.180 CAN 8BD 14 8BD OAC OAC O 0 1 N N N 22.573 41.604 29.867 -5.538 1.156 -0.426 OAC 8BD 15 8BD OAB OAB O 0 1 N N N 20.495 42.395 29.700 -5.049 -0.927 0.125 OAB 8BD 16 8BD HAA HAA H 0 1 N N N 21.178 38.826 22.006 5.683 -1.936 -0.739 HAA 8BD 17 8BD HAAA HAAA H 0 0 N N N 22.075 40.076 22.933 5.290 -0.367 -1.481 HAAA 8BD 18 8BD HAAB HAAB H 0 0 N N N 20.281 40.018 23.006 5.676 -0.460 0.255 HAAB 8BD 19 8BD HAH HAH H 0 1 N N N 21.230 42.710 19.355 4.664 1.291 -0.449 HAH 8BD 20 8BD HAF HAF H 0 1 N N N 21.188 45.147 19.803 3.298 3.294 -0.045 HAF 8BD 21 8BD HAE HAE H 0 1 N N N 21.029 45.940 22.133 0.928 3.077 0.571 HAE 8BD 22 8BD HAG HAG H 0 1 N N N 20.913 44.313 24.005 -0.097 0.854 0.788 HAG 8BD 23 8BD HAD HAD H 0 1 N N N 21.053 40.574 23.479 1.722 -2.403 0.574 HAD 8BD 24 8BD HAI HAI H 0 1 N N N 19.826 43.398 27.581 -2.592 -1.580 -0.724 HAI 8BD 25 8BD HAIA HAIA H 0 0 N N N 19.849 41.653 27.207 -2.723 -1.214 1.013 HAIA 8BD 26 8BD HAJ HAJ H 0 1 N N N 22.342 41.682 27.274 -2.902 1.230 0.421 HAJ 8BD 27 8BD HAJA HAJA H 0 0 N N N 22.290 43.436 27.690 -2.938 0.767 -1.297 HAJA 8BD 28 8BD HOAC HOAC H 0 0 N N N 22.317 41.453 30.769 -6.476 0.935 -0.347 HOAC 8BD 29 # # 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 8BD OAL CAA SING N N 1 8BD CAA HAA SING N N 2 8BD CAA HAAA SING N N 3 8BD CAA HAAB SING N N 4 8BD OAL CAP SING N N 5 8BD CAH CAP DOUB Y N 6 8BD CAP CAO SING Y N 7 8BD CAH CAF SING Y N 8 8BD CAH HAH SING N N 9 8BD CAF CAE DOUB Y N 10 8BD CAF HAF SING N N 11 8BD CAE CAG SING Y N 12 8BD CAE HAE SING N N 13 8BD CAO CAG DOUB Y N 14 8BD CAG HAG SING N N 15 8BD CAO CAD SING N N 16 8BD CAD NAK DOUB N Z 17 8BD CAD HAD SING N N 18 8BD NAK OAM SING N N 19 8BD OAM CAI SING N N 20 8BD CAI CAJ SING N N 21 8BD CAI HAI SING N N 22 8BD CAI HAIA SING N N 23 8BD CAJ CAN SING N N 24 8BD CAJ HAJ SING N N 25 8BD CAJ HAJA SING N N 26 8BD CAN OAB DOUB N N 27 8BD CAN OAC SING N N 28 8BD OAC HOAC SING N N 29 # # 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 8BD SMILES ACDLabs 10.04 "O=C(O)CCO\N=C/c1ccccc1OC" 8BD SMILES_CANONICAL CACTVS 3.341 "COc1ccccc1\C=N/OCCC(O)=O" 8BD SMILES CACTVS 3.341 "COc1ccccc1C=NOCCC(O)=O" 8BD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccccc1\C=N/OCCC(=O)O" 8BD SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccccc1C=NOCCC(=O)O" 8BD InChI InChI 1.03 "InChI=1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-" 8BD InChIKey InChI 1.03 HNYXMVDBRIIJGT-WQLSENKSSA-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 8BD "SYSTEMATIC NAME" ACDLabs 10.04 "3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid" 8BD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(2-methoxyphenyl)methylideneamino]oxypropanoic 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 8BD "Create component" 2009-04-06 RCSB 8BD "Modify aromatic_flag" 2011-06-04 RCSB 8BD "Modify descriptor" 2011-06-04 RCSB 8BD "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8BD _pdbx_chem_comp_synonyms.name "(E)-3-(2-methoxybenzylideneaminooxy)propanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##