data_7NH
# 
_chem_comp.id                                    7NH 
_chem_comp.name                                  "[2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        358.393 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7NH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2FLR 
_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 
7NH N1    N1     N 0 1 Y N N 46.613 -8.903  12.441 -6.719 2.365  -0.213 N1    7NH 1  
7NH C2    C2     C 0 1 Y N N 46.413 -7.611  12.128 -7.372 1.217  -0.137 C2    7NH 2  
7NH C3    C3     C 0 1 Y N N 47.403 -6.986  11.362 -6.712 0.023  0.056  C3    7NH 3  
7NH C4    C4     C 0 1 Y N N 48.461 -7.744  11.012 -5.324 0.033  0.172  C4    7NH 4  
7NH C5    C5     C 0 1 Y N N 48.606 -9.028  11.354 -4.658 1.275  0.086  C5    7NH 5  
7NH C6    C6     C 0 1 Y N N 47.649 -9.667  12.106 -5.408 2.435  -0.110 C6    7NH 6  
7NH N3    N3     N 0 1 Y N N 49.516 -7.403  10.296 -4.370 -0.934 0.363  N3    7NH 7  
7NH CN4   CN4    C 0 1 Y N N 49.764 -9.456  10.835 -3.235 0.986  0.245  CN4   7NH 8  
7NH C8    C8     C 0 1 Y N N 50.355 -8.416  10.149 -3.121 -0.357 0.403  C8    7NH 9  
7NH "C1'" "C1'"  C 0 1 Y N N 51.512 -8.300  9.414  -1.850 -1.088 0.594  "C1'" 7NH 10 
7NH "C2'" "C2'"  C 0 1 Y N N 52.293 -9.438  9.218  -1.779 -2.143 1.504  "C2'" 7NH 11 
7NH "C3'" "C3'"  C 0 1 Y N N 53.465 -9.389  8.504  -0.592 -2.826 1.683  "C3'" 7NH 12 
7NH "C4'" "C4'"  C 0 1 Y N N 53.878 -8.188  7.971  0.533  -2.472 0.964  "C4'" 7NH 13 
7NH "C5'" "C5'"  C 0 1 Y N N 53.133 -7.010  8.137  0.480  -1.421 0.050  "C5'" 7NH 14 
7NH "C6'" "C6'"  C 0 1 Y N N 51.953 -7.097  8.859  -0.713 -0.720 -0.134 "C6'" 7NH 15 
7NH "O6'" "O6'"  O 0 1 N N N 51.182 -5.968  9.009  -0.773 0.305  -1.022 "O6'" 7NH 16 
7NH C1B   "C1''" C 0 1 Y N N 53.604 -5.831  7.591  1.690  -1.044 -0.721 C1B   7NH 17 
7NH C2B   "C2''" C 0 1 Y N N 52.756 -4.944  6.921  1.620  -0.897 -2.104 C2B   7NH 18 
7NH C3B   "C3''" C 0 1 Y N N 53.237 -3.776  6.344  2.750  -0.546 -2.816 C3B   7NH 19 
7NH C4B   "C4''" C 0 1 Y N N 54.591 -3.482  6.435  3.949  -0.340 -2.159 C4B   7NH 20 
7NH C5B   "C5''" C 0 1 Y N N 55.454 -4.346  7.094  4.024  -0.484 -0.785 C5B   7NH 21 
7NH C6B   "C6''" C 0 1 Y N N 54.959 -5.504  7.667  2.903  -0.841 -0.064 C6B   7NH 22 
7NH C51   C51    C 0 1 N N N 56.938 -4.035  7.166  5.334  -0.257 -0.075 C51   7NH 23 
7NH N52   N52    N 0 1 N N N 57.503 -4.337  8.511  5.442  1.151  0.312  N52   7NH 24 
7NH C53   C53    C 0 1 N N N 58.349 -5.315  8.690  6.537  1.588  0.964  C53   7NH 25 
7NH O53   O53    O 0 1 N N N 58.714 -6.048  7.796  7.436  0.814  1.231  O53   7NH 26 
7NH N54   N54    N 0 1 N N N 58.819 -5.523  9.890  6.637  2.884  1.321  N54   7NH 27 
7NH H2    H2     H 0 1 N N N 45.530 -7.081  12.452 -8.449 1.216  -0.228 H2    7NH 28 
7NH H3    H3     H 0 1 N N N 47.324 -5.950  11.067 -7.261 -0.904 0.115  H3    7NH 29 
7NH H6    H6     H 0 1 N N N 47.731 -10.703 12.400 -4.912 3.392  -0.178 H6    7NH 30 
7NH HN3   HN3    H 0 1 N N N 49.663 -6.492  9.912  -4.549 -1.883 0.457  HN3   7NH 31 
7NH HN4   HN4    H 0 1 N N N 50.169 -10.452 10.937 -2.428 1.704  0.237  HN4   7NH 32 
7NH "H2'" "H2'"  H 0 1 N N N 51.969 -10.379 9.637  -2.654 -2.426 2.070  "H2'" 7NH 33 
7NH "H3'" "H3'"  H 0 1 N N N 54.056 -10.282 8.362  -0.544 -3.642 2.389  "H3'" 7NH 34 
7NH "H4'" "H4'"  H 0 1 N N N 54.800 -8.152  7.410  1.457  -3.012 1.110  "H4'" 7NH 35 
7NH "H6'" "H6'"  H 0 1 N N N 51.004 -5.826  9.931  -0.548 1.110  -0.535 "H6'" 7NH 36 
7NH H2B   "H2''" H 0 1 N N N 51.703 -5.172  6.851  0.685  -1.057 -2.619 H2B   7NH 37 
7NH H3B   "H3''" H 0 1 N N N 52.566 -3.104  5.830  2.697  -0.432 -3.889 H3B   7NH 38 
7NH H4B   "H4''" H 0 1 N N N 54.975 -2.576  5.990  4.829  -0.064 -2.720 H4B   7NH 39 
7NH H6B   "H6''" H 0 1 N N N 55.635 -6.169  8.184  2.962  -0.953 1.009  H6B   7NH 40 
7NH H511  1H51   H 0 0 N N N 57.073 -2.961  6.971  6.157  -0.515 -0.741 H511  7NH 41 
7NH H512  2H51   H 0 0 N N N 57.463 -4.647  6.418  5.378  -0.884 0.816  H512  7NH 42 
7NH H52   H52    H 0 1 N N N 57.228 -3.778  9.294  4.725  1.769  0.100  H52   7NH 43 
7NH H541  1H54   H 0 0 N N N 58.576 -4.981  10.695 7.425  3.199  1.790  H541  7NH 44 
7NH H542  2H54   H 0 0 N N N 59.454 -6.295  9.899  5.922  3.503  1.105  H542  7NH 45 
# 
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 
7NH N1    C2    SING Y N 1  
7NH N1    C6    DOUB Y N 2  
7NH C2    C3    DOUB Y N 3  
7NH C2    H2    SING N N 4  
7NH C3    C4    SING Y N 5  
7NH C3    H3    SING N N 6  
7NH C4    C5    DOUB Y N 7  
7NH C4    N3    SING Y N 8  
7NH C5    C6    SING Y N 9  
7NH C5    CN4   SING Y N 10 
7NH C6    H6    SING N N 11 
7NH N3    C8    SING Y N 12 
7NH N3    HN3   SING N N 13 
7NH CN4   C8    DOUB Y N 14 
7NH CN4   HN4   SING N N 15 
7NH C8    "C1'" SING N N 16 
7NH "C1'" "C2'" DOUB Y N 17 
7NH "C1'" "C6'" SING Y N 18 
7NH "C2'" "C3'" SING Y N 19 
7NH "C2'" "H2'" SING N N 20 
7NH "C3'" "C4'" DOUB Y N 21 
7NH "C3'" "H3'" SING N N 22 
7NH "C4'" "C5'" SING Y N 23 
7NH "C4'" "H4'" SING N N 24 
7NH "C5'" "C6'" DOUB Y N 25 
7NH "C5'" C1B   SING N N 26 
7NH "C6'" "O6'" SING N N 27 
7NH "O6'" "H6'" SING N N 28 
7NH C1B   C2B   DOUB Y N 29 
7NH C1B   C6B   SING Y N 30 
7NH C2B   C3B   SING Y N 31 
7NH C2B   H2B   SING N N 32 
7NH C3B   C4B   DOUB Y N 33 
7NH C3B   H3B   SING N N 34 
7NH C4B   C5B   SING Y N 35 
7NH C4B   H4B   SING N N 36 
7NH C5B   C6B   DOUB Y N 37 
7NH C5B   C51   SING N N 38 
7NH C6B   H6B   SING N N 39 
7NH C51   N52   SING N N 40 
7NH C51   H511  SING N N 41 
7NH C51   H512  SING N N 42 
7NH N52   C53   SING N N 43 
7NH N52   H52   SING N N 44 
7NH C53   O53   DOUB N N 45 
7NH C53   N54   SING N N 46 
7NH N54   H541  SING N N 47 
7NH N54   H542  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 
7NH SMILES           ACDLabs              10.04 O=C(N)NCc1cccc(c1)c4cccc(c3cc2c(ccnc2)n3)c4O                                                                                                           
7NH InChI            InChI                1.02b InChI=1/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)/f/h24H,22H2 
7NH InChIKey         InChI                1.02b SRPOHNDQBDHONJ-HQOSXFPVCQ                                                                                                                              
7NH SMILES_CANONICAL CACTVS               3.341 NC(=O)NCc1cccc(c1)c2cccc(c2O)c3[nH]c4ccncc4c3                                                                                                          
7NH SMILES           CACTVS               3.341 NC(=O)NCc1cccc(c1)c2cccc(c2O)c3[nH]c4ccncc4c3                                                                                                          
7NH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)c2cccc(c2O)c3cc4cnccc4[nH]3)CNC(=O)N                                                                                                        
7NH SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)c2cccc(c2O)c3cc4cnccc4[nH]3)CNC(=O)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 
7NH "SYSTEMATIC NAME" ACDLabs              10.04 "1-{[2'-hydroxy-3'-(1H-pyrrolo[3,2-c]pyridin-2-yl)biphenyl-3-yl]methyl}urea" 
7NH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [3-[2-hydroxy-3-(1H-pyrrolo[4,5-c]pyridin-2-yl)phenyl]phenyl]methylurea      
# 
