data_6HM # _chem_comp.id 6HM _chem_comp.name ;[([1,1'-biphenyl]-2-yl)methyl]propanedioic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-12 _chem_comp.pdbx_modified_date 2016-11-25 _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 270.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6HM _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 5JA7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6HM C10 C1 C 0 1 Y N N 11.955 -24.081 76.666 0.233 -3.724 -0.381 C10 6HM 1 6HM C13 C2 C 0 1 N N N 10.834 -21.325 74.292 -0.720 -0.152 -1.146 C13 6HM 2 6HM C15 C3 C 0 1 N N N 13.023 -20.153 74.876 -2.010 1.826 -0.388 C15 6HM 3 6HM C01 C4 C 0 1 Y N N 6.778 -23.444 71.880 2.994 2.696 0.295 C01 6HM 4 6HM C02 C5 C 0 1 Y N N 8.095 -23.479 71.448 2.848 1.888 1.408 C02 6HM 5 6HM C03 C6 C 0 1 Y N N 9.130 -23.560 72.370 2.305 0.625 1.281 C03 6HM 6 6HM C04 C7 C 0 1 Y N N 8.852 -23.588 73.731 1.905 0.164 0.028 C04 6HM 7 6HM C05 C8 C 0 1 Y N N 7.531 -23.568 74.154 2.054 0.983 -1.089 C05 6HM 8 6HM C06 C9 C 0 1 Y N N 6.495 -23.488 73.236 2.598 2.244 -0.951 C06 6HM 9 6HM C07 C10 C 0 1 Y N N 9.968 -23.693 74.754 1.322 -1.193 -0.115 C07 6HM 10 6HM C08 C11 C 0 1 Y N N 10.064 -24.892 75.449 2.038 -2.310 0.310 C08 6HM 11 6HM C09 C12 C 0 1 Y N N 11.051 -25.092 76.399 1.491 -3.570 0.175 C09 6HM 12 6HM C11 C13 C 0 1 Y N N 11.863 -22.882 75.978 -0.479 -2.619 -0.809 C11 6HM 13 6HM C12 C14 C 0 1 Y N N 10.881 -22.665 75.020 0.058 -1.355 -0.679 C12 6HM 14 6HM C14 C15 C 0 1 N N N 11.516 -20.166 75.013 -1.349 0.549 0.061 C14 6HM 15 6HM O16 O1 O 0 1 N N N 13.596 -20.846 73.992 -1.980 2.145 -1.554 O16 6HM 16 6HM O17 O2 O 0 1 N N N 13.701 -19.444 75.664 -2.630 2.611 0.506 O17 6HM 17 6HM C18 C16 C 0 1 N N N 10.959 -18.814 74.608 -2.379 -0.357 0.686 C18 6HM 18 6HM O19 O3 O 0 1 N N N 10.190 -18.171 75.373 -2.542 -0.367 2.018 O19 6HM 19 6HM O20 O4 O 0 1 N N N 11.272 -18.327 73.490 -3.057 -1.073 -0.012 O20 6HM 20 6HM H1 H1 H 0 1 N N N 12.728 -24.225 77.406 -0.191 -4.712 -0.485 H1 6HM 21 6HM H2 H2 H 0 1 N N N 9.778 -21.057 74.142 -0.049 0.539 -1.658 H2 6HM 22 6HM H3 H3 H 0 1 N N N 11.323 -21.452 73.315 -1.505 -0.470 -1.831 H3 6HM 23 6HM H4 H4 H 0 1 N N N 5.974 -23.383 71.161 3.414 3.685 0.400 H4 6HM 24 6HM H5 H5 H 0 1 N N N 8.316 -23.443 70.392 3.159 2.245 2.379 H5 6HM 25 6HM H6 H6 H 0 1 N N N 10.154 -23.601 72.028 2.192 -0.006 2.151 H6 6HM 26 6HM H7 H7 H 0 1 N N N 7.307 -23.615 75.209 1.746 0.631 -2.063 H7 6HM 27 6HM H8 H8 H 0 1 N N N 5.471 -23.460 73.577 2.710 2.880 -1.816 H8 6HM 28 6HM H9 H9 H 0 1 N N N 9.356 -25.682 75.245 3.020 -2.190 0.744 H9 6HM 29 6HM H10 H10 H 0 1 N N N 11.114 -26.032 76.928 2.045 -4.436 0.504 H10 6HM 30 6HM H11 H11 H 0 1 N N N 12.573 -22.096 76.192 -1.459 -2.746 -1.247 H11 6HM 31 6HM H12 H12 H 0 1 N N N 11.297 -20.290 76.084 -0.574 0.778 0.792 H12 6HM 32 6HM H13 H13 H 0 1 N N N 14.624 -19.541 75.463 -3.039 3.421 0.171 H13 6HM 33 6HM H14 H14 H 0 1 N N N 9.943 -17.352 74.959 -3.215 -0.964 2.373 H14 6HM 34 # 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 6HM C02 C01 DOUB Y N 1 6HM C02 C03 SING Y N 2 6HM C01 C06 SING Y N 3 6HM C03 C04 DOUB Y N 4 6HM C06 C05 DOUB Y N 5 6HM O20 C18 DOUB N N 6 6HM C04 C05 SING Y N 7 6HM C04 C07 SING N N 8 6HM O16 C15 DOUB N N 9 6HM C13 C14 SING N N 10 6HM C13 C12 SING N N 11 6HM C18 C14 SING N N 12 6HM C18 O19 SING N N 13 6HM C07 C12 DOUB Y N 14 6HM C07 C08 SING Y N 15 6HM C15 C14 SING N N 16 6HM C15 O17 SING N N 17 6HM C12 C11 SING Y N 18 6HM C08 C09 DOUB Y N 19 6HM C11 C10 DOUB Y N 20 6HM C09 C10 SING Y N 21 6HM C10 H1 SING N N 22 6HM C13 H2 SING N N 23 6HM C13 H3 SING N N 24 6HM C01 H4 SING N N 25 6HM C02 H5 SING N N 26 6HM C03 H6 SING N N 27 6HM C05 H7 SING N N 28 6HM C06 H8 SING N N 29 6HM C08 H9 SING N N 30 6HM C09 H10 SING N N 31 6HM C11 H11 SING N N 32 6HM C14 H12 SING N N 33 6HM O17 H13 SING N N 34 6HM O19 H14 SING 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 6HM SMILES ACDLabs 12.01 "c2ccc(c1ccccc1)c(CC(C(O)=O)C(O)=O)c2" 6HM InChI InChI 1.03 "InChI=1S/C16H14O4/c17-15(18)14(16(19)20)10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,18)(H,19,20)" 6HM InChIKey InChI 1.03 NRIDIKKHBOBNRS-UHFFFAOYSA-N 6HM SMILES_CANONICAL CACTVS 3.385 "OC(=O)C(Cc1ccccc1c2ccccc2)C(O)=O" 6HM SMILES CACTVS 3.385 "OC(=O)C(Cc1ccccc1c2ccccc2)C(O)=O" 6HM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2ccccc2CC(C(=O)O)C(=O)O" 6HM SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2ccccc2CC(C(=O)O)C(=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 6HM "SYSTEMATIC NAME" ACDLabs 12.01 ;[([1,1'-biphenyl]-2-yl)methyl]propanedioic acid ; 6HM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[(2-phenylphenyl)methyl]propanedioic 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 6HM "Create component" 2016-04-12 EBI 6HM "Initial release" 2016-11-30 RCSB #