data_3SG # _chem_comp.id 3SG _chem_comp.name ;methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H22 F2 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-17 _chem_comp.pdbx_modified_date 2015-05-01 _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 516.495 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3SG _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 4WOT _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 3SG C2 C1 C 0 1 Y N N 8.284 21.765 53.420 8.543 1.052 0.175 C2 3SG 1 3SG C3 C2 C 0 1 Y N N 8.717 20.494 53.093 9.632 1.409 -0.596 C3 3SG 2 3SG C5 C3 C 0 1 Y N N 8.815 19.898 55.332 8.294 1.778 -2.440 C5 3SG 3 3SG C6 C4 C 0 1 Y N N 8.382 21.147 55.736 7.156 1.435 -1.738 C6 3SG 4 3SG C7 C5 C 0 1 Y N N 8.128 22.124 54.761 7.272 1.062 -0.401 C7 3SG 5 3SG C11 C6 C 0 1 Y N N 7.344 25.487 56.291 3.883 -0.213 0.512 C11 3SG 6 3SG C12 C7 C 0 1 Y N N 5.976 25.639 56.056 3.929 -0.176 1.907 C12 3SG 7 3SG C15 C8 C 0 1 N N N 5.300 29.252 56.748 0.533 -1.540 2.829 C15 3SG 8 3SG C17 C9 C 0 1 Y N N 7.501 27.851 56.877 1.653 -1.115 0.621 C17 3SG 9 3SG C18 C10 C 0 1 Y N N 8.091 26.592 56.706 2.740 -0.685 -0.132 C18 3SG 10 3SG C19 C11 C 0 1 Y N N 8.392 28.967 57.330 0.432 -1.619 -0.057 C19 3SG 11 3SG C21 C12 C 0 1 Y N N 10.445 30.221 57.151 -0.616 -3.167 -1.572 C21 3SG 12 3SG C23 C13 C 0 1 Y N N 8.821 30.838 58.859 -1.939 -1.493 -0.459 C23 3SG 13 3SG C24 C14 C 0 1 Y N N 8.010 29.784 58.403 -0.797 -1.014 0.181 C24 3SG 14 3SG O26 O1 O 0 1 N N N 9.148 32.675 60.240 -3.333 0.087 0.551 O26 3SG 15 3SG C30 C15 C 0 1 Y N N 5.177 33.954 62.766 -6.805 1.347 -0.143 C30 3SG 16 3SG C31 C16 C 0 1 Y N N 6.049 34.176 63.841 -8.000 0.678 -0.419 C31 3SG 17 3SG C32 C17 C 0 1 Y N N 7.278 33.551 63.861 -7.975 -0.639 -0.827 C32 3SG 18 3SG C33 C18 C 0 1 Y N N 7.646 32.709 62.821 -6.768 -1.303 -0.965 C33 3SG 19 3SG C35 C19 C 0 1 N N N 3.868 34.646 62.787 -6.829 2.756 0.294 C35 3SG 20 3SG C38 C20 C 0 1 N N N 3.471 35.967 60.813 -7.953 4.785 0.862 C38 3SG 21 3SG F1 F1 F 0 1 N N N 8.024 22.666 52.456 8.707 0.692 1.467 F1 3SG 22 3SG N4 N1 N 0 1 Y N N 8.969 19.606 54.046 9.479 1.756 -1.861 N4 3SG 23 3SG N8 N2 N 0 1 N N N 7.648 23.405 55.053 6.145 0.708 0.343 N8 3SG 24 3SG C9 C21 C 0 1 N N N 7.989 24.164 56.127 5.041 0.252 -0.281 C9 3SG 25 3SG O10 O2 O 0 1 N N N 8.806 23.803 56.960 4.997 0.223 -1.495 O10 3SG 26 3SG C13 C22 C 0 1 Y N N 5.380 26.871 56.217 2.845 -0.604 2.647 C13 3SG 27 3SG C14 C23 C 0 1 Y N N 6.109 27.980 56.618 1.711 -1.073 2.013 C14 3SG 28 3SG N16 N3 N 0 1 N N N 4.523 29.163 57.996 0.463 -3.007 2.793 N16 3SG 29 3SG C20 C24 C 0 1 Y N N 9.629 29.188 56.715 0.517 -2.696 -0.939 C20 3SG 30 3SG C22 C25 C 0 1 Y N N 10.053 31.042 58.204 -1.841 -2.575 -1.336 C22 3SG 31 3SG C25 C26 C 0 1 N N N 8.402 31.744 59.978 -3.250 -0.856 -0.212 C25 3SG 32 3SG N27 N4 N 0 1 N N N 7.227 31.603 60.689 -4.352 -1.320 -0.832 N27 3SG 33 3SG C28 C27 C 0 1 Y N N 6.816 32.471 61.731 -5.571 -0.645 -0.692 C28 3SG 34 3SG C29 C28 C 0 1 Y N N 5.564 33.096 61.708 -5.587 0.676 -0.277 C29 3SG 35 3SG F34 F2 F 0 1 N N N 8.840 32.114 62.843 -6.750 -2.594 -1.364 F34 3SG 36 3SG O36 O3 O 0 1 N N N 2.900 34.117 63.301 -5.789 3.336 0.534 O36 3SG 37 3SG O37 O4 O 0 1 N N N 3.759 35.880 62.255 -8.005 3.400 0.428 O37 3SG 38 3SG H1 H1 H 0 1 N N N 8.851 20.222 52.056 10.620 1.404 -0.160 H1 3SG 39 3SG H2 H2 H 0 1 N N N 9.032 19.146 56.076 8.213 2.068 -3.477 H2 3SG 40 3SG H3 H3 H 0 1 N N N 8.242 21.367 56.784 6.190 1.455 -2.220 H3 3SG 41 3SG H4 H4 H 0 1 N N N 5.384 24.790 55.748 4.813 0.189 2.408 H4 3SG 42 3SG H5 H5 H 0 1 N N N 5.973 30.121 56.787 0.650 -1.207 3.860 H5 3SG 43 3SG H6 H6 H 0 1 N N N 4.620 29.353 55.890 -0.385 -1.122 2.414 H6 3SG 44 3SG H7 H7 H 0 1 N N N 9.147 26.473 56.899 2.699 -0.715 -1.211 H7 3SG 45 3SG H8 H8 H 0 1 N N N 11.396 30.390 56.668 -0.545 -4.003 -2.251 H8 3SG 46 3SG H9 H9 H 0 1 N N N 7.066 29.599 58.893 -0.867 -0.177 0.861 H9 3SG 47 3SG H10 H10 H 0 1 N N N 5.760 34.832 64.648 -8.943 1.193 -0.313 H10 3SG 48 3SG H11 H11 H 0 1 N N N 7.954 33.717 64.686 -8.900 -1.154 -1.041 H11 3SG 49 3SG H12 H12 H 0 1 N N N 3.409 37.024 60.514 -8.966 5.183 0.928 H12 3SG 50 3SG H13 H13 H 0 1 N N N 4.275 35.473 60.248 -7.476 4.841 1.840 H13 3SG 51 3SG H14 H14 H 0 1 N N N 2.514 35.469 60.600 -7.379 5.369 0.143 H14 3SG 52 3SG H15 H15 H 0 1 N N N 6.991 23.800 54.410 6.157 0.789 1.310 H15 3SG 53 3SG H16 H16 H 0 1 N N N 4.322 26.975 56.027 2.885 -0.574 3.726 H16 3SG 54 3SG H17 H17 H 0 1 N N N 3.977 29.993 58.109 1.327 -3.418 3.112 H17 3SG 55 3SG H18 H18 H 0 1 N N N 3.917 28.368 57.956 -0.320 -3.345 3.333 H18 3SG 56 3SG H20 H20 H 0 1 N N N 9.948 28.554 55.901 1.473 -3.163 -1.128 H20 3SG 57 3SG H21 H21 H 0 1 N N N 10.700 31.845 58.524 -2.725 -2.950 -1.831 H21 3SG 58 3SG H22 H22 H 0 1 N N N 6.627 30.839 60.453 -4.302 -2.121 -1.376 H22 3SG 59 3SG H23 H23 H 0 1 N N N 4.891 32.923 60.881 -4.661 1.187 -0.060 H23 3SG 60 # 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 3SG F1 C2 SING N N 1 3SG C3 C2 DOUB Y N 2 3SG C3 N4 SING Y N 3 3SG C2 C7 SING Y N 4 3SG N4 C5 DOUB Y N 5 3SG C7 N8 SING N N 6 3SG C7 C6 DOUB Y N 7 3SG N8 C9 SING N N 8 3SG C5 C6 SING Y N 9 3SG C12 C13 DOUB Y N 10 3SG C12 C11 SING Y N 11 3SG C9 C11 SING N N 12 3SG C9 O10 DOUB N N 13 3SG C13 C14 SING Y N 14 3SG C11 C18 DOUB Y N 15 3SG C14 C15 SING N N 16 3SG C14 C17 DOUB Y N 17 3SG C18 C17 SING Y N 18 3SG C20 C21 DOUB Y N 19 3SG C20 C19 SING Y N 20 3SG C15 N16 SING N N 21 3SG C17 C19 SING N N 22 3SG C21 C22 SING Y N 23 3SG C19 C24 DOUB Y N 24 3SG C22 C23 DOUB Y N 25 3SG C24 C23 SING Y N 26 3SG C23 C25 SING N N 27 3SG C25 O26 DOUB N N 28 3SG C25 N27 SING N N 29 3SG N27 C28 SING N N 30 3SG C38 O37 SING N N 31 3SG C29 C28 DOUB Y N 32 3SG C29 C30 SING Y N 33 3SG C28 C33 SING Y N 34 3SG O37 C35 SING N N 35 3SG C30 C35 SING N N 36 3SG C30 C31 DOUB Y N 37 3SG C35 O36 DOUB N N 38 3SG C33 F34 SING N N 39 3SG C33 C32 DOUB Y N 40 3SG C31 C32 SING Y N 41 3SG C3 H1 SING N N 42 3SG C5 H2 SING N N 43 3SG C6 H3 SING N N 44 3SG C12 H4 SING N N 45 3SG C15 H5 SING N N 46 3SG C15 H6 SING N N 47 3SG C18 H7 SING N N 48 3SG C21 H8 SING N N 49 3SG C24 H9 SING N N 50 3SG C31 H10 SING N N 51 3SG C32 H11 SING N N 52 3SG C38 H12 SING N N 53 3SG C38 H13 SING N N 54 3SG C38 H14 SING N N 55 3SG N8 H15 SING N N 56 3SG C13 H16 SING N N 57 3SG N16 H17 SING N N 58 3SG N16 H18 SING N N 59 3SG C20 H20 SING N N 60 3SG C22 H21 SING N N 61 3SG N27 H22 SING N N 62 3SG C29 H23 SING N N 63 # 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 3SG SMILES ACDLabs 12.01 "Fc4c(NC(=O)c3ccc(c(c2cccc(C(=O)Nc1cc(C(=O)OC)ccc1F)c2)c3)CN)ccnc4" 3SG InChI InChI 1.03 "InChI=1S/C28H22F2N4O4/c1-38-28(37)19-7-8-22(29)25(13-19)34-26(35)17-4-2-3-16(11-17)21-12-18(5-6-20(21)14-31)27(36)33-24-9-10-32-15-23(24)30/h2-13,15H,14,31H2,1H3,(H,34,35)(H,32,33,36)" 3SG InChIKey InChI 1.03 OZKJLTGMZXEHHT-UHFFFAOYSA-N 3SG SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1ccc(F)c(NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)c1" 3SG SMILES CACTVS 3.385 "COC(=O)c1ccc(F)c(NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)c1" 3SG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC(=O)c1ccc(c(c1)NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)F" 3SG SMILES "OpenEye OEToolkits" 1.9.2 "COC(=O)c1ccc(c(c1)NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)F" # 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 3SG "SYSTEMATIC NAME" ACDLabs 12.01 ;methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate ; 3SG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoranylpyridin-4-yl)carbamoyl]phenyl]phenyl]carbonylamino]-4-fluoranyl-benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3SG "Create component" 2014-10-17 RCSB 3SG "Initial release" 2015-05-06 RCSB #