data_3FL # _chem_comp.id 3FL _chem_comp.name "3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}butyl)amino]methyl}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 346.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3FL _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 3FCL _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 3FL C8 C8 C 0 1 N N N 35.019 4.612 19.000 2.053 -0.253 -0.792 C8 3FL 1 3FL C5 C5 C 0 1 Y N N 40.953 1.047 14.985 -7.119 0.248 -0.113 C5 3FL 2 3FL C6 C6 C 0 1 Y N N 41.520 2.312 14.869 -7.653 -1.024 -0.329 C6 3FL 3 3FL C2 C2 C 0 1 Y N N 39.314 3.292 14.807 -5.666 -2.007 0.576 C2 3FL 4 3FL C4 C4 C 0 1 Y N N 39.567 0.896 15.006 -5.849 0.378 0.452 C4 3FL 5 3FL O40 O40 O 0 1 N N N 41.878 -0.837 16.043 -9.117 1.321 -1.031 O40 3FL 6 3FL C38 C38 C 0 1 N N N 41.859 -0.146 15.062 -7.892 1.450 -0.486 C38 3FL 7 3FL O39 O39 O 0 1 N N N 42.628 -0.397 14.010 -7.423 2.555 -0.301 O39 3FL 8 3FL C1 C1 C 0 1 Y N N 40.701 3.435 14.783 -6.923 -2.143 0.016 C1 3FL 9 3FL C3 C3 C 0 1 Y N N 38.748 2.025 14.918 -5.133 -0.749 0.798 C3 3FL 10 3FL C17 C17 C 0 1 N N N 37.244 1.888 14.951 -3.762 -0.610 1.409 C17 3FL 11 3FL N18 N18 N 0 1 N N N 36.812 1.657 16.317 -2.752 -0.581 0.343 N18 3FL 12 3FL C7 C7 C 0 1 N N N 36.875 2.714 17.304 -1.400 -0.447 0.902 C7 3FL 13 3FL C22 C22 C 0 1 N N N 36.025 2.382 18.522 -0.377 -0.420 -0.236 C22 3FL 14 3FL C23 C23 C 0 1 N N N 35.979 3.542 19.504 1.030 -0.280 0.346 C23 3FL 15 3FL N31 N31 N 0 1 N N N 33.804 4.637 19.730 3.404 -0.119 -0.232 N31 3FL 16 3FL C30 C30 C 0 1 N N N 33.123 5.827 19.369 4.415 -0.089 -1.298 C30 3FL 17 3FL C16 C16 C 0 1 N N N 31.871 5.474 18.600 5.785 0.049 -0.688 C16 3FL 18 3FL N11 N11 N 0 1 N N N 31.966 4.873 17.399 6.120 1.183 0.001 N11 3FL 19 3FL C15 C15 C 0 1 N N N 30.626 5.774 19.136 6.688 -0.948 -0.813 C15 3FL 20 3FL C14 C14 C 0 1 N N N 29.503 5.437 18.391 7.969 -0.794 -0.230 C14 3FL 21 3FL O33 O33 O 0 1 N N N 28.362 5.683 18.829 8.799 -1.679 -0.330 O33 3FL 22 3FL N13 N13 N 0 1 N N N 29.649 4.834 17.197 8.261 0.341 0.436 N13 3FL 23 3FL C12 C12 C 0 1 N N N 30.864 4.556 16.702 7.341 1.317 0.550 C12 3FL 24 3FL O34 O34 O 0 1 N N N 30.964 3.990 15.592 7.617 2.333 1.158 O34 3FL 25 3FL H8 H8 H 0 1 N N N 35.506 5.593 19.100 1.986 -1.180 -1.362 H8 3FL 26 3FL H8A H8A H 0 1 N N N 34.777 4.380 17.952 1.845 0.593 -1.447 H8A 3FL 27 3FL H6 H6 H 0 1 N N N 42.594 2.423 14.846 -8.635 -1.132 -0.766 H6 3FL 28 3FL H2 H2 H 0 1 N N N 38.680 4.163 14.740 -5.101 -2.886 0.849 H2 3FL 29 3FL H4 H4 H 0 1 N N N 39.129 -0.088 15.090 -5.428 1.359 0.618 H4 3FL 30 3FL HO40 HO40 H 0 0 N N N 42.504 -1.542 15.923 -9.584 2.136 -1.259 HO40 3FL 31 3FL H1 H1 H 0 1 N N N 41.140 4.418 14.698 -7.335 -3.127 -0.150 H1 3FL 32 3FL H17 H17 H 0 1 N N N 36.783 2.811 14.571 -3.711 0.315 1.983 H17 3FL 33 3FL H17A H17A H 0 0 N N N 36.938 1.041 14.320 -3.570 -1.457 2.068 H17A 3FL 34 3FL HN18 HN18 H 0 0 N N N 35.849 1.395 16.258 -2.821 -1.400 -0.243 HN18 3FL 35 3FL H7 H7 H 0 1 N N N 37.920 2.842 17.623 -1.333 0.480 1.472 H7 3FL 36 3FL H7A H7A H 0 1 N N N 36.489 3.639 16.850 -1.192 -1.292 1.557 H7A 3FL 37 3FL H22 H22 H 0 1 N N N 35.001 2.159 18.189 -0.444 -1.346 -0.806 H22 3FL 38 3FL H22A H22A H 0 0 N N N 36.473 1.516 19.031 -0.585 0.426 -0.891 H22A 3FL 39 3FL H23 H23 H 0 1 N N N 36.986 3.974 19.604 1.238 -1.126 1.002 H23 3FL 40 3FL H23A H23A H 0 0 N N N 35.631 3.175 20.481 1.097 0.647 0.917 H23A 3FL 41 3FL HN31 HN31 H 0 0 N N N 33.248 3.838 19.503 3.474 0.700 0.354 HN31 3FL 42 3FL H30 H30 H 0 1 N N N 32.851 6.385 20.277 4.364 -1.015 -1.872 H30 3FL 43 3FL H30A H30A H 0 0 N N N 33.777 6.449 18.741 4.223 0.758 -1.957 H30A 3FL 44 3FL HN13 HN13 H 0 0 N N N 28.836 4.589 16.669 9.136 0.453 0.838 HN13 3FL 45 3FL H21 H21 H 0 1 N N N 32.868 4.661 17.022 5.471 1.898 0.093 H21 3FL 46 3FL H15 H15 H 0 1 N N N 30.534 6.253 20.099 6.435 -1.850 -1.350 H15 3FL 47 # 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 3FL C8 C23 SING N N 1 3FL C8 N31 SING N N 2 3FL C8 H8 SING N N 3 3FL C8 H8A SING N N 4 3FL C5 C4 SING Y N 5 3FL C5 C38 SING N N 6 3FL C6 C5 DOUB Y N 7 3FL C6 H6 SING N N 8 3FL C2 C3 SING Y N 9 3FL C2 H2 SING N N 10 3FL C4 H4 SING N N 11 3FL O40 HO40 SING N N 12 3FL C38 O40 SING N N 13 3FL O39 C38 DOUB N N 14 3FL C1 C6 SING Y N 15 3FL C1 C2 DOUB Y N 16 3FL C1 H1 SING N N 17 3FL C3 C4 DOUB Y N 18 3FL C3 C17 SING N N 19 3FL C17 N18 SING N N 20 3FL C17 H17 SING N N 21 3FL C17 H17A SING N N 22 3FL N18 C7 SING N N 23 3FL N18 HN18 SING N N 24 3FL C7 C22 SING N N 25 3FL C7 H7 SING N N 26 3FL C7 H7A SING N N 27 3FL C22 C23 SING N N 28 3FL C22 H22 SING N N 29 3FL C22 H22A SING N N 30 3FL C23 H23 SING N N 31 3FL C23 H23A SING N N 32 3FL N31 HN31 SING N N 33 3FL C30 N31 SING N N 34 3FL C30 H30 SING N N 35 3FL C30 H30A SING N N 36 3FL C16 C30 SING N N 37 3FL C16 C15 DOUB N N 38 3FL N11 C16 SING N N 39 3FL C14 C15 SING N N 40 3FL C14 O33 DOUB N N 41 3FL N13 C14 SING N N 42 3FL N13 HN13 SING N N 43 3FL C12 N11 SING N N 44 3FL C12 N13 SING N N 45 3FL O34 C12 DOUB N N 46 3FL N11 H21 SING N N 47 3FL C15 H15 SING N N 48 # 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 3FL SMILES ACDLabs 10.04 "O=C1NC(=CC(=O)N1)CNCCCCNCc2cc(C(=O)O)ccc2" 3FL SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1cccc(CNCCCCNCC2=CC(=O)NC(=O)N2)c1" 3FL SMILES CACTVS 3.341 "OC(=O)c1cccc(CNCCCCNCC2=CC(=O)NC(=O)N2)c1" 3FL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)C(=O)O)CNCCCCNCC2=CC(=O)NC(=O)N2" 3FL SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)C(=O)O)CNCCCCNCC2=CC(=O)NC(=O)N2" 3FL InChI InChI 1.03 "InChI=1S/C17H22N4O4/c22-15-9-14(20-17(25)21-15)11-19-7-2-1-6-18-10-12-4-3-5-13(8-12)16(23)24/h3-5,8-9,18-19H,1-2,6-7,10-11H2,(H,23,24)(H2,20,21,22,25)" 3FL InChIKey InChI 1.03 PLKKHOGCWCJFJX-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 3FL "SYSTEMATIC NAME" ACDLabs 10.04 "3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}butyl)amino]methyl}benzoic acid" 3FL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[4-[(2,6-dioxo-3H-pyrimidin-4-yl)methylamino]butylamino]methyl]benzoic 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 3FL "Create component" 2008-11-24 RCSB 3FL "Modify descriptor" 2011-06-04 RCSB #