data_56J # _chem_comp.id 56J _chem_comp.name "3-(9H-fluoren-9-yl)propanal" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-04 _chem_comp.pdbx_modified_date 2024-09-27 _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 238.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 56J _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 5D13 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y # 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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 56J C01 C1 C 0 1 Y N N N N N 122.876 -16.397 -16.607 2.814 2.836 -0.122 C01 56J 1 56J C02 C2 C 0 1 Y N N N N N 122.297 -15.821 -17.727 3.702 1.921 0.415 C02 56J 2 56J C03 C3 C 0 1 Y N N N N N 121.499 -14.672 -17.603 3.349 0.592 0.523 C03 56J 3 56J C04 C4 C 0 1 Y N N N N N 121.244 -14.066 -16.367 2.092 0.166 0.090 C04 56J 4 56J C05 C5 C 0 1 Y N N N N N 121.863 -14.641 -15.243 1.205 1.095 -0.448 C05 56J 5 56J C06 C6 C 0 1 Y N N N N N 122.638 -15.797 -15.358 1.566 2.421 -0.553 C06 56J 6 56J C07 C7 C 0 1 N N N N N N 121.443 -13.868 -13.988 -0.056 0.355 -0.823 C07 56J 7 56J C08 C8 C 0 1 Y N N N N N 120.564 -12.730 -14.540 0.182 -1.088 -0.451 C08 56J 8 56J C09 C9 C 0 1 Y N N N N N 119.912 -11.681 -13.884 -0.607 -2.214 -0.559 C09 56J 9 56J C10 C10 C 0 1 Y N N N N N 119.135 -10.741 -14.598 -0.129 -3.439 -0.130 C10 56J 10 56J C11 C11 C 0 1 Y N N N N N 119.019 -10.877 -15.973 1.142 -3.537 0.408 C11 56J 11 56J C12 C12 C 0 1 Y N N N N N 119.672 -11.941 -16.626 1.938 -2.417 0.520 C12 56J 12 56J C13 C13 C 0 1 Y N N N N N 120.451 -12.876 -15.948 1.462 -1.177 0.088 C13 56J 13 56J C14 C14 C 0 1 N N N N N N 120.690 -14.784 -13.008 -1.245 0.912 -0.038 C14 56J 14 56J C16 C15 C 0 1 N N N N Y Y 120.255 -15.214 -10.547 -3.705 0.787 0.254 C16 56J 15 56J O17 O17 O 0 1 N N N N Y Y 120.622 -16.355 -10.717 -3.529 1.629 1.102 O17 56J 16 56J C29 C16 C 0 1 N N N N N N 120.313 -14.157 -11.657 -2.533 0.238 -0.519 C29 56J 17 56J H011 H1 H 0 0 N N N N N N 123.492 -17.280 -16.691 3.094 3.876 -0.201 H011 56J 18 56J H021 H2 H 0 0 N N N N N N 122.461 -16.258 -18.701 4.675 2.248 0.750 H021 56J 19 56J H031 H3 H 0 0 N N N N N N 121.066 -14.240 -18.493 4.046 -0.120 0.942 H031 56J 20 56J H061 H4 H 0 0 N N N N N N 123.063 -16.239 -14.469 0.873 3.138 -0.968 H061 56J 21 56J H071 H5 H 0 0 N N N N N N 122.331 -13.446 -13.495 -0.238 0.443 -1.893 H071 56J 22 56J H091 H6 H 0 0 N N N N N N 120.004 -11.588 -12.812 -1.600 -2.139 -0.979 H091 56J 23 56J H101 H7 H 0 0 N N N N N N 118.640 -9.931 -14.082 -0.748 -4.320 -0.215 H101 56J 24 56J H111 H8 H 0 0 N N N N N N 118.431 -10.171 -16.541 1.512 -4.496 0.743 H111 56J 25 56J H121 H9 H 0 0 N N N N N N 119.564 -12.036 -17.696 2.929 -2.498 0.941 H121 56J 26 56J H142 H10 H 0 0 N N N N N N 119.761 -15.111 -13.498 -1.106 0.712 1.024 H142 56J 27 56J H143 H11 H 0 0 N N N N N N 121.326 -15.659 -12.808 -1.316 1.987 -0.200 H143 56J 28 56J H292 H13 H 0 0 N N N N N N 121.065 -13.400 -11.391 -2.672 0.438 -1.581 H292 56J 29 56J H33 H14 H 0 1 N N N N N N 119.327 -13.678 -11.747 -2.462 -0.837 -0.357 H33 56J 30 56J OXT OXT O 0 1 N Y N N Y Y ? ? ? -4.944 0.339 0.000 O1 56J 31 56J HXT HXT H 0 1 N Y N N Y Y ? ? ? -5.664 0.720 0.521 H1 56J 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 56J C02 C03 DOUB Y N 1 56J C02 C01 SING Y N 2 56J C03 C04 SING Y N 3 56J C12 C11 DOUB Y N 4 56J C12 C13 SING Y N 5 56J C01 C06 DOUB Y N 6 56J C04 C13 SING N N 7 56J C04 C05 DOUB Y N 8 56J C11 C10 SING Y N 9 56J C13 C08 DOUB Y N 10 56J C06 C05 SING Y N 11 56J C05 C07 SING N N 12 56J C10 C09 DOUB Y N 13 56J C08 C07 SING N N 14 56J C08 C09 SING Y N 15 56J C07 C14 SING N N 16 56J C14 C29 SING N N 17 56J C29 C16 SING N N 18 56J O17 C16 DOUB N N 19 56J C01 H011 SING N N 20 56J C02 H021 SING N N 21 56J C03 H031 SING N N 22 56J C06 H061 SING N N 23 56J C07 H071 SING N N 24 56J C09 H091 SING N N 25 56J C10 H101 SING N N 26 56J C11 H111 SING N N 27 56J C12 H121 SING N N 28 56J C14 H142 SING N N 29 56J C14 H143 SING N N 30 56J C29 H292 SING N N 31 56J C29 H33 SING N N 32 56J C16 OXT SING N N 33 56J OXT HXT SING N N 34 # 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 56J SMILES ACDLabs 12.01 "c1cc2c(cc1)c3c(C2CCC=O)cccc3" 56J InChI InChI 1.06 "InChI=1S/C16H14O2/c17-16(18)10-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,17,18)" 56J InChIKey InChI 1.06 LUKYXDUWPLXNQD-UHFFFAOYSA-N 56J SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCC1c2ccccc2c3ccccc13" 56J SMILES CACTVS 3.385 "OC(=O)CCC1c2ccccc2c3ccccc13" 56J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)-c3ccccc3C2CCC(=O)O" 56J SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)-c3ccccc3C2CCC(=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 56J "SYSTEMATIC NAME" ACDLabs 12.01 "3-(9H-fluoren-9-yl)propanal" 56J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(9~{H}-fluoren-9-yl)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 56J "Create component" 2015-08-04 RCSB 56J "Initial release" 2016-08-17 RCSB 56J "Modify backbone" 2023-11-03 PDBE 56J "Other modification" 2024-06-28 PDBE 56J "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id 56J _pdbx_chem_comp_pcm.modified_residue_id ? _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Non-standard residue" _pdbx_chem_comp_pcm.position "Amino-acid side chain and backbone" _pdbx_chem_comp_pcm.polypeptide_position N-terminal _pdbx_chem_comp_pcm.comp_id_linking_atom ? _pdbx_chem_comp_pcm.modified_residue_id_linking_atom ? _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #