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 
# 
