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 #