data_LCM # _chem_comp.id LCM _chem_comp.name "N,N'-butane-1,4-diylbis(2,3-dihydroxybenzamide)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 4-LICAM _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-22 _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 360.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LCM _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 3ZK3 _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 LCM C1 C1 C 0 1 Y N N -9.424 7.321 2.851 -7.949 1.536 0.004 C1 LCM 1 LCM C2 C2 C 0 1 Y N N -9.392 7.107 1.468 -7.953 0.152 0.017 C2 LCM 2 LCM C3 C3 C 0 1 Y N N -10.474 7.571 0.604 -6.751 -0.549 0.020 C3 LCM 3 LCM C4 C4 C 0 1 Y N N -11.599 8.254 1.257 -5.540 0.154 0.011 C4 LCM 4 LCM C5 C5 C 0 1 Y N N -11.573 8.436 2.637 -5.552 1.552 -0.002 C5 LCM 5 LCM C6 C6 C 0 1 Y N N -10.509 7.971 3.408 -6.750 2.231 -0.005 C6 LCM 6 LCM C7 C7 C 0 1 N N N -12.675 8.859 0.430 -4.258 -0.576 0.015 C7 LCM 7 LCM N8 N8 N 0 1 N N N -12.285 9.078 -0.835 -3.095 0.104 0.006 N8 LCM 8 LCM O9 O9 O 0 1 N N N -13.646 9.366 0.974 -4.252 -1.792 0.026 O9 LCM 9 LCM C10 C10 C 0 1 N N N -12.644 10.201 -1.661 -1.822 -0.622 0.010 C10 LCM 10 LCM C11 C11 C 0 1 N N N -11.663 11.288 -1.189 -0.665 0.379 -0.002 C11 LCM 11 LCM C12 C12 C 0 1 N N N -11.039 12.079 -2.313 0.665 -0.379 0.002 C12 LCM 12 LCM C13 C13 C 0 1 N N N -9.627 12.535 -1.984 1.822 0.622 -0.010 C13 LCM 13 LCM N14 N14 N 0 1 N N N -8.685 11.454 -1.991 3.095 -0.104 -0.006 N14 LCM 14 LCM C15 C15 C 0 1 N N N -7.400 11.623 -2.287 4.258 0.576 -0.016 C15 LCM 15 LCM C16 C16 C 0 1 Y N N -6.472 10.446 -2.204 5.540 -0.154 -0.012 C16 LCM 16 LCM O17 O17 O 0 1 N N N -7.007 12.696 -2.642 4.252 1.792 -0.027 O17 LCM 17 LCM C18 C18 C 0 1 Y N N -6.947 9.103 -1.841 6.751 0.548 -0.021 C18 LCM 18 LCM C19 C19 C 0 1 Y N N -5.927 8.063 -1.806 7.953 -0.152 -0.017 C19 LCM 19 LCM C20 C20 C 0 1 Y N N -4.593 8.294 -2.043 7.949 -1.536 -0.003 C20 LCM 20 LCM C21 C21 C 0 1 Y N N -4.177 9.583 -2.358 6.750 -2.231 0.006 C21 LCM 21 LCM C22 C22 C 0 1 Y N N -5.095 10.611 -2.447 5.552 -1.552 0.008 C22 LCM 22 LCM O23 O23 O 0 1 N N N -8.265 8.710 -1.580 6.751 1.906 -0.035 O23 LCM 23 LCM O24 O24 O 0 1 N N N -6.400 6.853 -1.546 9.134 0.524 -0.026 O24 LCM 24 LCM O25 O25 O 0 1 N N N -10.421 7.378 -0.742 -6.751 -1.906 0.033 O25 LCM 25 LCM O26 O26 O 0 1 N N N -8.363 6.504 0.881 -9.134 -0.524 0.026 O26 LCM 26 LCM H1 H1 H 0 1 N N N -8.610 6.982 3.475 -8.884 2.076 -0.003 H1 LCM 27 LCM H5 H5 H 0 1 N N N -12.393 8.947 3.119 -4.621 2.100 -0.009 H5 LCM 28 LCM H6 H6 H 0 1 N N N -10.533 8.124 4.477 -6.756 3.311 -0.015 H6 LCM 29 LCM HN8 HN8 H 0 1 N N N -11.684 8.392 -1.245 -3.100 1.074 -0.004 HN8 LCM 30 LCM H10 H10 H 0 1 N N N -12.501 9.972 -2.727 -1.759 -1.240 0.905 H10 LCM 31 LCM H10A H10A H 0 0 N N N -13.687 10.504 -1.488 -1.763 -1.256 -0.874 H10A LCM 32 LCM H11 H11 H 0 1 N N N -12.207 11.985 -0.535 -0.728 0.997 -0.898 H11 LCM 33 LCM H11A H11A H 0 0 N N N -10.857 10.803 -0.618 -0.724 1.014 0.882 H11A LCM 34 LCM H12 H12 H 0 1 N N N -11.006 11.448 -3.213 0.728 -0.997 0.897 H12 LCM 35 LCM H12A H12A H 0 0 N N N -11.660 12.965 -2.509 0.724 -1.014 -0.882 H12A LCM 36 LCM H13 H13 H 0 1 N N N -9.314 13.280 -2.730 1.759 1.240 -0.906 H13 LCM 37 LCM H13A H13A H 0 0 N N N -9.629 12.995 -0.985 1.763 1.256 0.874 H13A LCM 38 LCM HN14 HN14 H 0 0 N N N -9.008 10.535 -1.764 3.100 -1.074 0.003 HN14 LCM 39 LCM H20 H20 H 0 1 N N N -3.878 7.486 -1.985 8.884 -2.076 0.000 H20 LCM 40 LCM H21 H21 H 0 1 N N N -3.130 9.781 -2.534 6.756 -3.311 0.017 H21 LCM 41 LCM H22 H22 H 0 1 N N N -4.738 11.594 -2.717 4.621 -2.100 0.019 H22 LCM 42 LCM HO23 HO23 H 0 0 N N N -8.284 7.784 -1.370 6.753 2.308 0.845 HO23 LCM 43 LCM HO24 HO24 H 0 0 N N N -5.685 6.228 -1.538 9.477 0.729 0.854 HO24 LCM 44 LCM HO25 HO25 H 0 0 N N N -11.201 7.740 -1.145 -6.754 -2.307 -0.846 HO25 LCM 45 LCM HO26 HO26 H 0 0 N N N -8.519 6.449 -0.054 -9.477 -0.728 -0.854 HO26 LCM 46 # # 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 LCM C1 C2 DOUB Y N 1 LCM C1 C6 SING Y N 2 LCM C2 C3 SING Y N 3 LCM C2 O26 SING N N 4 LCM C3 C4 DOUB Y N 5 LCM C3 O25 SING N N 6 LCM C4 C5 SING Y N 7 LCM C4 C7 SING N N 8 LCM C5 C6 DOUB Y N 9 LCM C7 N8 SING N N 10 LCM C7 O9 DOUB N N 11 LCM N8 C10 SING N N 12 LCM C10 C11 SING N N 13 LCM C11 C12 SING N N 14 LCM C12 C13 SING N N 15 LCM C13 N14 SING N N 16 LCM N14 C15 SING N N 17 LCM C15 C16 SING N N 18 LCM C15 O17 DOUB N N 19 LCM C16 C18 DOUB Y N 20 LCM C16 C22 SING Y N 21 LCM C18 C19 SING Y N 22 LCM C18 O23 SING N N 23 LCM C19 C20 DOUB Y N 24 LCM C19 O24 SING N N 25 LCM C20 C21 SING Y N 26 LCM C21 C22 DOUB Y N 27 LCM C1 H1 SING N N 28 LCM C5 H5 SING N N 29 LCM C6 H6 SING N N 30 LCM N8 HN8 SING N N 31 LCM C10 H10 SING N N 32 LCM C10 H10A SING N N 33 LCM C11 H11 SING N N 34 LCM C11 H11A SING N N 35 LCM C12 H12 SING N N 36 LCM C12 H12A SING N N 37 LCM C13 H13 SING N N 38 LCM C13 H13A SING N N 39 LCM N14 HN14 SING N N 40 LCM C20 H20 SING N N 41 LCM C21 H21 SING N N 42 LCM C22 H22 SING N N 43 LCM O23 HO23 SING N N 44 LCM O24 HO24 SING N N 45 LCM O25 HO25 SING N N 46 LCM O26 HO26 SING N N 47 # # 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 LCM SMILES ACDLabs 12.01 "O=C(c1cccc(O)c1O)NCCCCNC(=O)c2cccc(O)c2O" LCM InChI InChI 1.03 "InChI=1S/C18H20N2O6/c21-13-7-3-5-11(15(13)23)17(25)19-9-1-2-10-20-18(26)12-6-4-8-14(22)16(12)24/h3-8,21-24H,1-2,9-10H2,(H,19,25)(H,20,26)" LCM InChIKey InChI 1.03 FBRVRHJYPWFVCL-UHFFFAOYSA-N LCM SMILES_CANONICAL CACTVS 3.370 "Oc1cccc(C(=O)NCCCCNC(=O)c2cccc(O)c2O)c1O" LCM SMILES CACTVS 3.370 "Oc1cccc(C(=O)NCCCCNC(=O)c2cccc(O)c2O)c1O" LCM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)O)O)C(=O)NCCCCNC(=O)c2cccc(c2O)O" LCM SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)O)O)C(=O)NCCCCNC(=O)c2cccc(c2O)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 LCM "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-butane-1,4-diylbis(2,3-dihydroxybenzamide)" LCM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butyl]-2,3-bis(oxidanyl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LCM "Create component" 2013-01-22 EBI LCM "Initial release" 2013-04-03 RCSB LCM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LCM _pdbx_chem_comp_synonyms.name 4-LICAM _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##