data_6BD # _chem_comp.id 6BD _chem_comp.name "(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-3-(9H-fluoren-9-ylideneaminooxy)-2-methylpropanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-06 _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 281.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6BD _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 3GS0 _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 6BD CAQ CAQ C 0 1 Y N N 22.515 42.215 27.571 -2.191 1.206 0.019 CAQ 6BD 1 6BD CAH CAH C 0 1 Y N N 23.621 41.280 27.288 -2.479 2.566 0.064 CAH 6BD 2 6BD CAD CAD C 0 1 Y N N 24.235 40.780 28.419 -3.793 2.991 0.087 CAD 6BD 3 6BD CAF CAF C 0 1 Y N N 23.824 41.142 29.765 -4.826 2.070 0.066 CAF 6BD 4 6BD CAJ CAJ C 0 1 Y N N 22.730 42.069 30.109 -4.556 0.716 0.021 CAJ 6BD 5 6BD CAS CAS C 0 1 Y N N 22.105 42.577 28.918 -3.237 0.270 -0.003 CAS 6BD 6 6BD CAT CAT C 0 1 Y N N 21.047 43.470 28.871 -2.655 -1.092 -0.050 CAT 6BD 7 6BD CAK CAK C 0 1 Y N N 20.277 44.144 29.928 -3.244 -2.353 -0.086 CAK 6BD 8 6BD CAG CAG C 0 1 Y N N 19.252 45.016 29.577 -2.453 -3.484 -0.128 CAG 6BD 9 6BD CAE CAE C 0 1 Y N N 18.995 45.219 28.200 -1.073 -3.375 -0.135 CAE 6BD 10 6BD CAI CAI C 0 1 Y N N 19.759 44.552 27.154 -0.472 -2.132 -0.099 CAI 6BD 11 6BD CAR CAR C 0 1 Y N N 20.785 43.676 27.542 -1.255 -0.984 -0.057 CAR 6BD 12 6BD CAP CAP C 0 1 N N N 21.700 42.881 26.710 -0.912 0.458 -0.020 CAP 6BD 13 6BD NAM NAM N 0 1 N N N 21.763 42.800 25.303 0.285 0.969 -0.015 NAM 6BD 14 6BD OAN OAN O 0 1 N N N 21.134 43.536 24.475 1.417 0.120 -0.056 OAN 6BD 15 6BD CAL CAL C 0 1 N N N 20.914 42.879 23.217 2.666 0.816 -0.046 CAL 6BD 16 6BD CAU CAU C 0 1 N N S 21.050 43.495 21.869 3.813 -0.195 -0.092 CAU 6BD 17 6BD CAA CAA C 0 1 N N N 21.977 42.651 20.926 3.806 -1.034 1.187 CAA 6BD 18 6BD CAO CAO C 0 1 N N N 21.540 44.915 22.120 5.125 0.539 -0.205 CAO 6BD 19 6BD OAC OAC O 0 1 N N N 21.107 45.748 21.279 5.140 1.746 -0.244 OAC 6BD 20 6BD OAB OAB O 0 1 N N N 22.314 45.158 23.117 6.276 -0.149 -0.262 OAB 6BD 21 6BD HAH HAH H 0 1 N N N 23.923 41.011 26.287 -1.676 3.289 0.081 HAH 6BD 22 6BD HAD HAD H 0 1 N N N 25.057 40.090 28.298 -4.016 4.048 0.122 HAD 6BD 23 6BD HAF HAF H 0 1 N N N 24.367 40.693 30.584 -5.850 2.412 0.085 HAF 6BD 24 6BD HAJ HAJ H 0 1 N N N 22.439 42.330 31.116 -5.367 0.004 0.005 HAJ 6BD 25 6BD HAK HAK H 0 1 N N N 20.506 43.963 30.968 -4.320 -2.447 -0.080 HAK 6BD 26 6BD HAG HAG H 0 1 N N N 18.670 45.523 30.332 -2.914 -4.460 -0.156 HAG 6BD 27 6BD HAE HAE H 0 1 N N N 18.202 45.894 27.914 -0.464 -4.266 -0.168 HAE 6BD 28 6BD HAI HAI H 0 1 N N N 19.542 44.726 26.110 0.605 -2.052 -0.104 HAI 6BD 29 6BD HAL HAL H 0 1 N N N 21.641 42.053 23.212 2.724 1.472 -0.914 HAL 6BD 30 6BD HALA HALA H 0 0 N N N 19.824 42.734 23.258 2.742 1.411 0.864 HALA 6BD 31 6BD HAU HAU H 0 1 N N N 20.095 43.518 21.323 3.687 -0.848 -0.956 HAU 6BD 32 6BD HAA HAA H 0 1 N N N 21.455 42.453 19.978 3.932 -0.381 2.051 HAA 6BD 33 6BD HAAA HAAA H 0 0 N N N 22.902 43.211 20.725 2.858 -1.565 1.269 HAAA 6BD 34 6BD HAAB HAAB H 0 0 N N N 22.224 41.697 21.414 4.624 -1.754 1.154 HAAB 6BD 35 6BD HOAB HOAB H 0 0 N N N 22.524 46.084 23.137 7.092 0.365 -0.334 HOAB 6BD 36 # # 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 6BD CAQ CAS DOUB Y N 1 6BD CAH CAQ SING Y N 2 6BD CAH CAD DOUB Y N 3 6BD CAH HAH SING N N 4 6BD CAD CAF SING Y N 5 6BD CAD HAD SING N N 6 6BD CAF CAJ DOUB Y N 7 6BD CAF HAF SING N N 8 6BD CAJ HAJ SING N N 9 6BD CAS CAJ SING Y N 10 6BD CAT CAS SING Y N 11 6BD CAT CAK SING Y N 12 6BD CAK HAK SING N N 13 6BD CAG CAK DOUB Y N 14 6BD CAG HAG SING N N 15 6BD CAE CAG SING Y N 16 6BD CAE HAE SING N N 17 6BD CAI CAE DOUB Y N 18 6BD CAI CAR SING Y N 19 6BD CAI HAI SING N N 20 6BD CAR CAT DOUB Y N 21 6BD CAP CAQ SING N N 22 6BD CAP CAR SING N N 23 6BD NAM CAP DOUB N N 24 6BD OAN NAM SING N N 25 6BD CAL OAN SING N N 26 6BD CAL HAL SING N N 27 6BD CAL HALA SING N N 28 6BD CAU CAL SING N N 29 6BD CAU CAO SING N N 30 6BD CAU HAU SING N N 31 6BD CAA CAU SING N N 32 6BD CAA HAA SING N N 33 6BD CAA HAAA SING N N 34 6BD CAA HAAB SING N N 35 6BD CAO OAB SING N N 36 6BD OAC CAO DOUB N N 37 6BD OAB HOAB SING N N 38 # # 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 6BD SMILES ACDLabs 10.04 "O=C(O)C(C)CO\N=C3/c1ccccc1c2c3cccc2" 6BD SMILES_CANONICAL CACTVS 3.341 "C[C@@H](CON=C1c2ccccc2c3ccccc13)C(O)=O" 6BD SMILES CACTVS 3.341 "C[CH](CON=C1c2ccccc2c3ccccc13)C(O)=O" 6BD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)O" 6BD SMILES "OpenEye OEToolkits" 1.5.0 "CC(CON=C1c2ccccc2-c3c1cccc3)C(=O)O" 6BD InChI InChI 1.03 "InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1" 6BD InChIKey InChI 1.03 ZHFDVDMCVXUGGF-NSHDSACASA-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 6BD "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid" 6BD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-(fluoren-9-ylideneamino)oxy-2-methyl-propanoic 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 6BD "Create component" 2009-04-06 RCSB 6BD "Modify aromatic_flag" 2011-06-04 RCSB 6BD "Modify descriptor" 2011-06-04 RCSB 6BD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6BD _pdbx_chem_comp_synonyms.name "(S)-3-(9H-fluoren-9-ylideneaminooxy)-2-methylpropanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##