data_3GG
# 
_chem_comp.id                                    3GG 
_chem_comp.name                                  "1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-08-14 
_chem_comp.pdbx_modified_date                    2014-11-07 
_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                        280.285 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3GG 
_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        4UAI 
_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 
3GG O21 O1  O 0 1 N N N 10.701 -7.185  -2.430 1.667  -0.467 -0.163 O21 3GG 1  
3GG C8  C1  C 0 1 N N N 10.644 -8.090  -1.640 1.885  0.729  -0.156 C8  3GG 2  
3GG N7  N1  N 0 1 N N N 9.614  -8.943  -1.583 3.153  1.183  -0.117 N7  3GG 3  
3GG C3  C2  C 0 1 Y N N 8.489  -9.032  -2.429 4.215  0.282  0.025  C3  3GG 4  
3GG C4  C3  C 0 1 Y N N 7.310  -9.638  -1.973 5.435  0.542  -0.586 C4  3GG 5  
3GG C5  C4  C 0 1 Y N N 6.208  -9.788  -2.836 6.480  -0.349 -0.443 C5  3GG 6  
3GG C6  C5  C 0 1 Y N N 6.288  -9.382  -4.175 6.313  -1.499 0.306  C6  3GG 7  
3GG C1  C6  C 0 1 Y N N 7.475  -8.804  -4.641 5.100  -1.761 0.914  C1  3GG 8  
3GG C2  C7  C 0 1 Y N N 8.572  -8.651  -3.783 4.052  -0.871 0.781  C2  3GG 9  
3GG N9  N2  N 0 1 N N N 11.627 -8.347  -0.779 0.858  1.601  -0.194 N9  3GG 10 
3GG C10 C8  C 0 1 Y N N 12.783 -7.617  -0.609 -0.458 1.134  -0.143 C10 3GG 11 
3GG C11 C9  C 0 1 Y N N 13.531 -8.020  0.468  -1.428 1.865  0.533  C11 3GG 12 
3GG C12 C10 C 0 1 Y N N 14.728 -7.414  0.762  -2.727 1.406  0.585  C12 3GG 13 
3GG C13 C11 C 0 1 Y N N 15.184 -6.400  -0.037 -3.067 0.207  -0.043 C13 3GG 14 
3GG C14 C12 C 0 1 Y N N 14.461 -5.985  -1.172 -2.091 -0.524 -0.721 C14 3GG 15 
3GG C15 C13 C 0 1 Y N N 13.235 -6.601  -1.468 -0.795 -0.058 -0.774 C15 3GG 16 
3GG C16 C14 C 0 1 Y N N 16.471 -5.798  0.358  -4.460 -0.288 0.011  C16 3GG 17 
3GG N17 N3  N 0 1 Y N N 16.988 -5.876  1.640  -4.933 -1.429 -0.550 N17 3GG 18 
3GG N18 N4  N 0 1 Y N N 18.193 -5.136  1.516  -6.300 -1.460 -0.226 N18 3GG 19 
3GG N19 N5  N 0 1 Y N N 18.383 -4.702  0.314  -6.545 -0.400 0.466  N19 3GG 20 
3GG N20 N6  N 0 1 Y N N 17.291 -5.085  -0.492 -5.475 0.293  0.616  N20 3GG 21 
3GG H1  H1  H 0 1 N N N 9.647  -9.609  -0.838 3.330  2.134  -0.186 H1  3GG 22 
3GG H2  H2  H 0 1 N N N 7.247  -9.992  -0.954 5.565  1.440  -1.171 H2  3GG 23 
3GG H3  H3  H 0 1 N N N 5.292  -10.220 -2.462 7.429  -0.147 -0.918 H3  3GG 24 
3GG H4  H4  H 0 1 N N N 5.446  -9.513  -4.838 7.133  -2.194 0.415  H4  3GG 25 
3GG H5  H5  H 0 1 N N N 7.545  -8.474  -5.667 4.973  -2.661 1.498  H5  3GG 26 
3GG H6  H6  H 0 1 N N N 9.493  -8.236  -4.164 3.105  -1.077 1.257  H6  3GG 27 
3GG H7  H7  H 0 1 N N N 11.515 -9.152  -0.196 1.032  2.553  -0.256 H7  3GG 28 
3GG H8  H8  H 0 1 N N N 13.174 -8.825  1.093  -1.164 2.792  1.019  H8  3GG 29 
3GG H9  H9  H 0 1 N N N 15.305 -7.735  1.617  -3.480 1.974  1.110  H9  3GG 30 
3GG H10 H10 H 0 1 N N N 14.846 -5.201  -1.808 -2.352 -1.453 -1.208 H10 3GG 31 
3GG H11 H11 H 0 1 N N N 12.657 -6.303  -2.330 -0.040 -0.624 -1.298 H11 3GG 32 
3GG H12 H12 H 0 1 N N N 16.611 -6.335  2.444  -4.434 -2.083 -1.064 H12 3GG 33 
# 
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 
3GG C1  C6  DOUB Y N 1  
3GG C1  C2  SING Y N 2  
3GG C6  C5  SING Y N 3  
3GG C2  C3  DOUB Y N 4  
3GG C5  C4  DOUB Y N 5  
3GG O21 C8  DOUB N N 6  
3GG C3  C4  SING Y N 7  
3GG C3  N7  SING N N 8  
3GG C8  N7  SING N N 9  
3GG C8  N9  SING N N 10 
3GG C15 C14 DOUB Y N 11 
3GG C15 C10 SING Y N 12 
3GG C14 C13 SING Y N 13 
3GG N9  C10 SING N N 14 
3GG C10 C11 DOUB Y N 15 
3GG N20 N19 SING Y N 16 
3GG N20 C16 DOUB Y N 17 
3GG C13 C16 SING N N 18 
3GG C13 C12 DOUB Y N 19 
3GG N19 N18 DOUB Y N 20 
3GG C16 N17 SING Y N 21 
3GG C11 C12 SING Y N 22 
3GG N18 N17 SING Y N 23 
3GG N7  H1  SING N N 24 
3GG C4  H2  SING N N 25 
3GG C5  H3  SING N N 26 
3GG C6  H4  SING N N 27 
3GG C1  H5  SING N N 28 
3GG C2  H6  SING N N 29 
3GG N9  H7  SING N N 30 
3GG C11 H8  SING N N 31 
3GG C12 H9  SING N N 32 
3GG C14 H10 SING N N 33 
3GG C15 H11 SING N N 34 
3GG N17 H12 SING N N 35 
# 
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 
3GG SMILES           ACDLabs              12.01 "O=C(Nc1ccccc1)Nc3ccc(c2nnnn2)cc3"                                                                                      
3GG InChI            InChI                1.03  "InChI=1S/C14H12N6O/c21-14(15-11-4-2-1-3-5-11)16-12-8-6-10(7-9-12)13-17-19-20-18-13/h1-9H,(H2,15,16,21)(H,17,18,19,20)" 
3GG InChIKey         InChI                1.03  KTIWLNFSBOCUHG-UHFFFAOYSA-N                                                                                             
3GG SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1ccccc1)Nc2ccc(cc2)c3[nH]nnn3"                                                                                   
3GG SMILES           CACTVS               3.385 "O=C(Nc1ccccc1)Nc2ccc(cc2)c3[nH]nnn3"                                                                                   
3GG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3[nH]nnn3"                                                                                 
3GG SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3[nH]nnn3"                                                                                 
# 
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 
3GG "SYSTEMATIC NAME" ACDLabs              12.01 "1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea"         
3GG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-phenyl-3-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3GG "Create component"  2014-08-14 RCSB 
3GG "Modify descriptor" 2014-09-05 RCSB 
3GG "Initial release"   2014-11-12 RCSB 
# 
