data_7BD # _chem_comp.id 7BD _chem_comp.name "3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(9H-fluoren-9-ylideneaminooxy)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 267.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BD _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 3GS4 _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 7BD C1 C1 C 0 1 Y N N 20.611 43.661 27.713 -1.961 -1.203 0.002 C1 7BD 1 7BD C2 C2 C 0 1 N N N 21.588 42.705 26.781 -0.702 -0.420 0.001 C2 7BD 2 7BD C3 C3 C 0 1 Y N N 22.380 42.014 27.727 -1.084 1.013 0.000 C3 7BD 3 7BD C4 C4 C 0 1 Y N N 22.103 42.389 29.068 -2.486 1.083 0.001 C4 7BD 4 7BD C5 C5 C 0 1 Y N N 21.058 43.363 29.060 -3.032 -0.294 0.002 C5 7BD 5 7BD C6 C6 C 0 1 Y N N 22.899 41.794 30.140 -3.109 2.329 0.000 C6 7BD 6 7BD C10 C10 C 0 1 Y N N 20.450 44.072 30.121 -4.338 -0.776 0.003 C7 7BD 7 7BD C11 C11 C 0 1 Y N N 19.576 44.681 27.454 -2.213 -2.570 -0.002 C8 7BD 8 7BD C12 C12 C 0 1 Y N N 18.994 45.357 28.518 -3.516 -3.031 -0.007 C9 7BD 9 7BD C13 C13 C 0 1 Y N N 19.423 45.057 29.828 -4.572 -2.137 0.004 C10 7BD 10 7BD C16 C16 C 0 1 N N N 21.646 42.930 23.199 2.884 -0.682 0.001 C11 7BD 11 7BD C17 C17 C 0 1 N N N 20.646 43.921 22.667 4.004 0.361 -0.001 C12 7BD 12 7BD C18 C18 C 0 1 N N N 21.129 44.554 21.441 5.339 -0.338 0.000 C13 7BD 13 7BD C7 C7 C 0 1 Y N N 23.500 41.043 27.530 -0.331 2.182 -0.001 C14 7BD 14 7BD C8 C8 C 0 1 Y N N 24.222 40.502 28.559 -0.965 3.410 -0.002 C15 7BD 15 7BD C9 C9 C 0 1 Y N N 23.943 40.856 29.864 -2.348 3.481 -0.001 C16 7BD 16 7BD N14 N14 N 0 1 N N N 21.708 42.336 25.356 0.507 -0.899 0.001 N1 7BD 17 7BD O15 O15 O 0 1 N N N 21.818 43.232 24.553 1.617 -0.019 0.000 O1 7BD 18 7BD O19 O19 O 0 1 N N N 21.052 45.780 21.235 6.473 0.381 -0.001 O2 7BD 19 7BD O20 O20 O 0 1 N N N 21.649 43.636 20.753 5.390 -1.545 0.002 O3 7BD 20 7BD H6 H6 H 0 1 N N N 22.694 42.069 31.164 -4.187 2.394 0.001 H1 7BD 21 7BD H10 H10 H 0 1 N N N 20.747 43.883 31.142 -5.168 -0.085 0.003 H2 7BD 22 7BD H11 H11 H 0 1 N N N 19.273 44.901 26.441 -1.392 -3.272 -0.003 H3 7BD 23 7BD H12 H12 H 0 1 N N N 18.228 46.098 28.346 -3.710 -4.093 -0.010 H4 7BD 24 7BD H13 H13 H 0 1 N N N 18.966 45.585 30.652 -5.587 -2.506 0.001 H5 7BD 25 7BD H16 H16 H 0 1 N N N 22.601 43.019 22.660 2.967 -1.306 -0.889 H6 7BD 26 7BD H16A H16A H 0 0 N N N 21.293 41.897 23.064 2.968 -1.304 0.891 H7 7BD 27 7BD H17 H17 H 0 1 N N N 19.705 43.395 22.449 3.920 0.983 -0.891 H8 7BD 28 7BD H17A H17A H 0 0 N N N 20.492 44.702 23.426 3.920 0.985 0.889 H9 7BD 29 7BD H7 H7 H 0 1 N N N 23.753 40.753 26.521 0.748 2.131 -0.001 H10 7BD 30 7BD H8 H8 H 0 1 N N N 25.012 39.796 28.350 -0.380 4.317 -0.002 H11 7BD 31 7BD H9 H9 H 0 1 N N N 24.512 40.426 30.675 -2.834 4.445 -0.002 H12 7BD 32 7BD HO19 HO19 H 0 0 N N N 21.473 45.990 20.409 7.305 -0.111 -0.000 H13 7BD 33 # # 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 7BD C1 C5 DOUB Y N 1 7BD C2 C1 SING N N 2 7BD C2 C3 SING N N 3 7BD C3 C4 DOUB Y N 4 7BD C4 C6 SING Y N 5 7BD C5 C4 SING Y N 6 7BD C5 C10 SING Y N 7 7BD C6 H6 SING N N 8 7BD C10 H10 SING N N 9 7BD C11 C1 SING Y N 10 7BD C11 C12 DOUB Y N 11 7BD C11 H11 SING N N 12 7BD C12 C13 SING Y N 13 7BD C12 H12 SING N N 14 7BD C13 C10 DOUB Y N 15 7BD C13 H13 SING N N 16 7BD C16 O15 SING N N 17 7BD C16 H16 SING N N 18 7BD C16 H16A SING N N 19 7BD C17 C16 SING N N 20 7BD C17 H17 SING N N 21 7BD C17 H17A SING N N 22 7BD C18 C17 SING N N 23 7BD C7 C3 SING Y N 24 7BD C7 C8 DOUB Y N 25 7BD C7 H7 SING N N 26 7BD C8 C9 SING Y N 27 7BD C8 H8 SING N N 28 7BD C9 C6 DOUB Y N 29 7BD C9 H9 SING N N 30 7BD N14 C2 DOUB N N 31 7BD O15 N14 SING N N 32 7BD O19 C18 SING N N 33 7BD O19 HO19 SING N N 34 7BD O20 C18 DOUB N N 35 # # 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 7BD SMILES ACDLabs 10.04 "O=C(O)CCO\N=C3\c1ccccc1c2c3cccc2" 7BD SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCON=C1c2ccccc2c3ccccc13" 7BD SMILES CACTVS 3.341 "OC(=O)CCON=C1c2ccccc2c3ccccc13" 7BD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)-c3ccccc3C2=NOCCC(=O)O" 7BD SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)-c3ccccc3C2=NOCCC(=O)O" 7BD InChI InChI 1.03 "InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)" 7BD InChIKey InChI 1.03 LASWLEUVWJDDBA-UHFFFAOYSA-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 7BD "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid" 7BD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(fluoren-9-ylideneamino)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 7BD "Create component" 2009-04-06 RCSB 7BD "Modify aromatic_flag" 2011-06-04 RCSB 7BD "Modify descriptor" 2011-06-04 RCSB 7BD "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7BD _pdbx_chem_comp_synonyms.name "3-(9H-fluoren-9-ylideneaminooxy)propanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##