data_D83 # _chem_comp.id D83 _chem_comp.name "2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-11 _chem_comp.pdbx_modified_date 2012-09-07 _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 353.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D83 _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 3RNH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 D83 NAA NAA N 0 1 N N N 9.320 15.757 17.391 -8.802 -0.882 0.006 NAA D83 1 D83 NAB NAB N 0 1 N N N 9.719 25.639 3.358 8.907 0.094 0.006 NAB D83 2 D83 NAC NAC N 0 1 N N N 7.649 14.528 16.387 -8.715 1.438 0.012 NAC D83 3 D83 NAD NAD N 0 1 N N N 10.990 23.717 3.424 7.815 2.144 0.003 NAD D83 4 D83 CAE CAE C 0 1 Y N N 7.148 16.842 14.766 -5.981 -1.114 0.004 CAE D83 5 D83 CAF CAF C 0 1 Y N N 9.546 17.156 14.894 -5.852 1.301 0.010 CAF D83 6 D83 CAG CAG C 0 1 Y N N 7.088 17.756 13.721 -4.606 -1.187 -0.002 CAG D83 7 D83 CAH CAH C 0 1 Y N N 9.484 18.068 13.850 -4.477 1.227 -0.002 CAH D83 8 D83 CAI CAI C 0 1 Y N N 7.007 19.904 11.809 -1.604 1.074 -0.014 CAI D83 9 D83 CAJ CAJ C 0 1 Y N N 9.347 19.446 11.447 -1.733 -1.340 -0.014 CAJ D83 10 D83 CAK CAK C 0 1 Y N N 7.005 20.750 10.674 -0.230 1.001 -0.015 CAK D83 11 D83 CAL CAL C 0 1 Y N N 9.346 20.275 10.347 -0.359 -1.415 -0.009 CAL D83 12 D83 CAM CAM C 0 1 Y N N 8.014 24.599 5.310 6.366 -1.231 0.009 CAM D83 13 D83 CAN CAN C 0 1 Y N N 7.294 24.197 6.437 5.160 -1.865 0.010 CAN D83 14 D83 CAO CAO C 0 1 Y N N 9.773 23.045 5.874 5.266 0.927 0.006 CAO D83 15 D83 CAP CAP C 0 1 Y N N 7.348 22.643 8.400 2.604 -1.470 0.002 CAP D83 16 D83 NAQ NAQ N 0 1 Y N N 9.283 21.758 7.943 2.734 0.755 -0.008 NAQ D83 17 D83 CAR CAR C 0 1 N N N 8.436 15.608 16.409 -8.091 0.210 0.009 CAR D83 18 D83 CAS CAS C 0 1 N N N 9.982 24.449 3.903 7.749 0.842 0.005 CAS D83 19 D83 CAT CAT C 0 1 Y N N 8.375 16.542 15.362 -6.613 0.131 0.008 CAT D83 20 D83 CAU CAU C 0 1 Y N N 9.256 24.020 5.023 6.433 0.168 0.007 CAU D83 21 D83 CAV CAV C 0 1 Y N N 8.252 18.393 13.278 -3.845 -0.017 -0.005 CAV D83 22 D83 CAW CAW C 0 1 Y N N 8.203 19.270 12.198 -2.365 -0.096 -0.011 CAW D83 23 D83 CAX CAX C 0 1 Y N N 8.191 20.924 9.945 0.404 -0.244 -0.012 CAX D83 24 D83 CAY CAY C 0 1 Y N N 8.257 21.745 8.809 1.879 -0.323 -0.006 CAY D83 25 D83 CAZ CAZ C 0 1 Y N N 7.812 23.216 7.279 3.975 -1.116 0.003 CAZ D83 26 D83 CBA CBA C 0 1 Y N N 9.041 22.645 6.999 4.033 0.292 -0.005 CBA D83 27 D83 HNAA HNAA H 0 0 N N N 9.291 14.996 18.039 -9.770 -0.831 0.007 HNAA D83 28 D83 HNAB HNAB H 0 0 N N N 9.006 26.221 3.749 9.770 0.536 0.005 HNAB D83 29 D83 HNAC HNAC H 0 0 N N N 10.235 25.948 2.559 8.858 -0.875 0.007 HNAC D83 30 D83 HNAD HNAD H 0 0 N N N 7.727 13.838 17.106 -9.684 1.490 0.012 HNAD D83 31 D83 HNAE HNAE H 0 0 N N N 6.982 14.410 15.651 -8.186 2.251 0.013 HNAE D83 32 D83 HNAF HNAF H 0 0 N N N 11.130 22.880 3.953 7.000 2.671 0.002 HNAF D83 33 D83 HAE HAE H 0 1 N N N 6.246 16.364 15.117 -6.570 -2.019 0.003 HAE D83 34 D83 HAF HAF H 0 1 N N N 10.497 16.919 15.347 -6.341 2.264 0.012 HAF D83 35 D83 HAG HAG H 0 1 N N N 6.141 17.975 13.250 -4.116 -2.149 -0.004 HAG D83 36 D83 HAH HAH H 0 1 N N N 10.389 18.527 13.480 -3.888 2.132 -0.001 HAH D83 37 D83 HAI HAI H 0 1 N N N 6.099 19.746 12.372 -2.094 2.036 -0.012 HAI D83 38 D83 HAJ HAJ H 0 1 N N N 10.253 18.928 11.725 -2.323 -2.245 -0.012 HAJ D83 39 D83 HAK HAK H 0 1 N N N 6.100 21.256 10.372 0.359 1.906 -0.017 HAK D83 40 D83 HAL HAL H 0 1 N N N 10.260 20.421 9.790 0.130 -2.378 -0.010 HAL D83 41 D83 HAM HAM H 0 1 N N N 7.611 25.359 4.657 7.277 -1.811 0.014 HAM D83 42 D83 HAN HAN H 0 1 N N N 6.337 24.646 6.655 5.117 -2.944 0.016 HAN D83 43 D83 HAO HAO H 0 1 N N N 10.735 22.599 5.667 5.321 2.006 -0.001 HAO D83 44 D83 HAP HAP H 0 1 N N N 6.410 22.865 8.887 2.206 -2.474 0.006 HAP D83 45 D83 HNAQ HNAQ H 0 0 N N N 10.101 21.186 8.005 2.467 1.688 -0.014 HNAQ D83 46 # 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 D83 NAB CAS SING N N 1 D83 NAD CAS DOUB N N 2 D83 CAS CAU SING N N 3 D83 CAU CAM DOUB Y N 4 D83 CAU CAO SING Y N 5 D83 CAM CAN SING Y N 6 D83 CAO CBA DOUB Y N 7 D83 CAN CAZ DOUB Y N 8 D83 CBA CAZ SING Y N 9 D83 CBA NAQ SING Y N 10 D83 CAZ CAP SING Y N 11 D83 NAQ CAY SING Y N 12 D83 CAP CAY DOUB Y N 13 D83 CAY CAX SING Y N 14 D83 CAX CAL DOUB Y N 15 D83 CAX CAK SING Y N 16 D83 CAL CAJ SING Y N 17 D83 CAK CAI DOUB Y N 18 D83 CAJ CAW DOUB Y N 19 D83 CAI CAW SING Y N 20 D83 CAW CAV SING Y N 21 D83 CAV CAG DOUB Y N 22 D83 CAV CAH SING Y N 23 D83 CAG CAE SING Y N 24 D83 CAH CAF DOUB Y N 25 D83 CAE CAT DOUB Y N 26 D83 CAF CAT SING Y N 27 D83 CAT CAR SING N N 28 D83 NAC CAR SING N N 29 D83 CAR NAA DOUB N N 30 D83 NAA HNAA SING N N 31 D83 NAB HNAB SING N N 32 D83 NAB HNAC SING N N 33 D83 NAC HNAD SING N N 34 D83 NAC HNAE SING N N 35 D83 NAD HNAF SING N N 36 D83 CAE HAE SING N N 37 D83 CAF HAF SING N N 38 D83 CAG HAG SING N N 39 D83 CAH HAH SING N N 40 D83 CAI HAI SING N N 41 D83 CAJ HAJ SING N N 42 D83 CAK HAK SING N N 43 D83 CAL HAL SING N N 44 D83 CAM HAM SING N N 45 D83 CAN HAN SING N N 46 D83 CAO HAO SING N N 47 D83 CAP HAP SING N N 48 D83 NAQ HNAQ SING N N 49 # 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 D83 SMILES ACDLabs 12.01 "[N@H]=C(N)c1ccc(cc1)c4ccc(c3cc2ccc(cc2n3)C(=[N@H])N)cc4" D83 SMILES_CANONICAL CACTVS 3.370 "NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N" D83 SMILES CACTVS 3.370 "NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N" D83 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[H]/N=C(/c1ccc(cc1)c2ccc(cc2)c3cc4ccc(cc4[nH]3)/C(=N\[H])/N)\N" D83 SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1c2ccc(cc2)C(=N)N)c3cc4ccc(cc4[nH]3)C(=N)N" D83 InChI InChI 1.03 "InChI=1S/C22H19N5/c23-21(24)16-7-3-14(4-8-16)13-1-5-15(6-2-13)19-11-17-9-10-18(22(25)26)12-20(17)27-19/h1-12,27H,(H3,23,24)(H3,25,26)" D83 InChIKey InChI 1.03 UCQUHTKKHKLNML-UHFFFAOYSA-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 D83 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide" D83 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[4-(4-carbamimidoylphenyl)phenyl]-1H-indole-6-carboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D83 "Create component" 2011-05-11 PDBJ D83 "Modify aromatic_flag" 2011-06-04 RCSB D83 "Modify descriptor" 2011-06-04 RCSB D83 "Initial release" 2012-09-07 RCSB #