data_D63 # _chem_comp.id D63 _chem_comp.name "4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-26 _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 355.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D63 _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 3RFL _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 D63 NAA NAA N 0 1 N N N 10.818 23.711 3.393 8.885 0.123 -0.029 NAA D63 1 D63 NAB NAB N 0 1 N N N 9.743 25.759 3.462 7.782 2.167 -0.015 NAB D63 2 D63 NAC NAC N 0 1 N N N 7.275 14.859 16.726 -8.798 -0.852 -0.024 NAC D63 3 D63 OAD OAD O 0 1 N N N 9.393 15.485 17.214 -8.603 1.360 -0.007 OAD D63 4 D63 CAE CAE C 0 1 Y N N 7.090 16.844 14.727 -5.814 1.355 -0.001 CAE D63 5 D63 CAF CAF C 0 1 Y N N 9.480 17.173 14.893 -5.955 -1.060 -0.019 CAF D63 6 D63 CAG CAG C 0 1 Y N N 7.045 17.731 13.653 -4.440 1.274 0.007 CAG D63 7 D63 CAH CAH C 0 1 Y N N 9.435 18.058 13.818 -4.581 -1.139 -0.005 CAH D63 8 D63 CAI CAI C 0 1 Y N N 6.993 19.825 11.697 -1.709 -1.307 0.013 CAI D63 9 D63 CAJ CAJ C 0 1 Y N N 9.370 19.482 11.424 -1.568 1.107 0.025 CAJ D63 10 D63 CAK CAK C 0 1 Y N N 6.988 20.689 10.592 -0.335 -1.388 0.015 CAK D63 11 D63 CAL CAL C 0 1 Y N N 9.367 20.342 10.339 -0.194 1.027 0.021 CAL D63 12 D63 CAM CAM C 0 1 Y N N 7.922 24.659 5.338 6.351 -1.216 -0.010 CAM D63 13 D63 CAN CAN C 0 1 Y N N 7.200 24.232 6.458 5.146 -1.858 -0.001 CAN D63 14 D63 CAO CAO C 0 1 Y N N 9.709 23.138 5.901 5.241 0.933 0.005 CAO D63 15 D63 NAP NAP N 0 1 Y N N 7.296 22.662 8.408 2.630 -1.471 0.014 NAP D63 16 D63 NAQ NAQ N 0 1 Y N N 9.250 21.827 7.944 2.724 0.720 0.013 NAQ D63 17 D63 CAR CAR C 0 1 N N N 9.914 24.528 3.949 7.724 0.865 -0.018 CAR D63 18 D63 CAS CAS C 0 1 N N N 8.374 15.585 16.528 -8.057 0.274 -0.014 CAS D63 19 D63 CAT CAT C 0 1 Y N N 8.309 16.565 15.348 -6.582 0.188 -0.012 CAT D63 20 D63 CAU CAU C 0 1 Y N N 9.180 24.108 5.059 6.411 0.183 -0.007 CAU D63 21 D63 CAV CAV C 0 1 Y N N 8.219 18.346 13.200 -3.814 0.027 0.006 CAV D63 22 D63 CAW CAW C 0 1 Y N N 8.189 19.224 12.116 -2.335 -0.060 0.015 CAW D63 23 D63 CAX CAX C 0 1 Y N N 8.184 20.947 9.916 0.433 -0.221 0.020 CAX D63 24 D63 CAY CAY C 0 1 Y N N 8.231 21.789 8.806 1.909 -0.307 0.016 CAY D63 25 D63 CAZ CAZ C 0 1 Y N N 7.739 23.255 7.295 3.965 -1.126 0.005 CAZ D63 26 D63 CBA CBA C 0 1 Y N N 8.987 22.715 7.011 4.006 0.282 0.003 CBA D63 27 D63 HNAA HNAA H 0 0 N N N 10.968 22.798 3.773 9.746 0.571 -0.036 HNAA D63 28 D63 HNAB HNAB H 0 0 N N N 11.343 24.014 2.598 8.842 -0.845 -0.027 HNAB D63 29 D63 HNAC HNAC H 0 0 N N N 9.063 26.276 3.982 6.964 2.688 -0.007 HNAC D63 30 D63 HNAD HNAD H 0 0 N N N 7.246 14.187 17.466 -9.766 -0.795 -0.026 HNAD D63 31 D63 HNAE HNAE H 0 0 N N N 6.479 14.986 16.135 -8.362 -1.719 -0.030 HNAE D63 32 D63 HAE HAE H 0 1 N N N 6.184 16.373 15.078 -6.298 2.320 0.004 HAE D63 33 D63 HAF HAF H 0 1 N N N 10.422 16.957 15.375 -6.548 -1.963 -0.028 HAF D63 34 D63 HAG HAG H 0 1 N N N 6.103 17.945 13.169 -3.846 2.176 0.015 HAG D63 35 D63 HAH HAH H 0 1 N N N 10.343 18.522 13.463 -4.095 -2.104 -0.011 HAH D63 36 D63 HAI HAI H 0 1 N N N 6.074 19.622 12.226 -2.303 -2.209 0.005 HAI D63 37 D63 HAJ HAJ H 0 1 N N N 10.290 19.010 11.735 -2.053 2.071 0.026 HAJ D63 38 D63 HAK HAK H 0 1 N N N 6.068 21.151 10.266 0.150 -2.353 0.014 HAK D63 39 D63 HAL HAL H 0 1 N N N 10.289 20.546 9.815 0.399 1.929 0.029 HAL D63 40 D63 HAM HAM H 0 1 N N N 7.509 25.415 4.687 7.265 -1.791 -0.014 HAM D63 41 D63 HAN HAN H 0 1 N N N 6.231 24.657 6.673 5.111 -2.937 0.002 HAN D63 42 D63 HAO HAO H 0 1 N N N 10.680 22.713 5.693 5.287 2.012 0.003 HAO D63 43 D63 HNAP HNAP H 0 0 N N N 6.423 22.838 8.862 2.268 -2.372 0.015 HNAP D63 44 # 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 D63 NAA CAR SING N N 1 D63 NAB CAR DOUB N N 2 D63 CAR CAU SING N N 3 D63 CAU CAM DOUB Y N 4 D63 CAU CAO SING Y N 5 D63 CAM CAN SING Y N 6 D63 CAO CBA DOUB Y N 7 D63 CAN CAZ DOUB Y N 8 D63 CBA CAZ SING Y N 9 D63 CBA NAQ SING Y N 10 D63 CAZ NAP SING Y N 11 D63 NAQ CAY DOUB Y N 12 D63 NAP CAY SING Y N 13 D63 CAY CAX SING Y N 14 D63 CAX CAL DOUB Y N 15 D63 CAX CAK SING Y N 16 D63 CAL CAJ SING Y N 17 D63 CAK CAI DOUB Y N 18 D63 CAJ CAW DOUB Y N 19 D63 CAI CAW SING Y N 20 D63 CAW CAV SING Y N 21 D63 CAV CAG DOUB Y N 22 D63 CAV CAH SING Y N 23 D63 CAG CAE SING Y N 24 D63 CAH CAF DOUB Y N 25 D63 CAE CAT DOUB Y N 26 D63 CAF CAT SING Y N 27 D63 CAT CAS SING N N 28 D63 CAS NAC SING N N 29 D63 CAS OAD DOUB N N 30 D63 NAA HNAA SING N N 31 D63 NAA HNAB SING N N 32 D63 NAB HNAC SING N N 33 D63 NAC HNAD SING N N 34 D63 NAC HNAE SING N N 35 D63 CAE HAE SING N N 36 D63 CAF HAF SING N N 37 D63 CAG HAG SING N N 38 D63 CAH HAH SING N N 39 D63 CAI HAI SING N N 40 D63 CAJ HAJ SING N N 41 D63 CAK HAK SING N N 42 D63 CAL HAL SING N N 43 D63 CAM HAM SING N N 44 D63 CAN HAN SING N N 45 D63 CAO HAO SING N N 46 D63 NAP HNAP SING N N 47 # 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 D63 SMILES ACDLabs 12.01 "O=C(N)c1ccc(cc1)c4ccc(c3nc2cc(ccc2n3)C(=[N@H])N)cc4" D63 SMILES_CANONICAL CACTVS 3.370 "NC(=N)c1ccc2[nH]c(nc2c1)c3ccc(cc3)c4ccc(cc4)C(N)=O" D63 SMILES CACTVS 3.370 "NC(=N)c1ccc2[nH]c(nc2c1)c3ccc(cc3)c4ccc(cc4)C(N)=O" D63 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[H]/N=C(\c1ccc2c(c1)nc([nH]2)c3ccc(cc3)c4ccc(cc4)C(=O)N)/N" D63 SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1c2ccc(cc2)C(=O)N)c3[nH]c4ccc(cc4n3)C(=N)N" D63 InChI InChI 1.03 "InChI=1S/C21H17N5O/c22-19(23)16-9-10-17-18(11-16)26-21(25-17)15-7-3-13(4-8-15)12-1-5-14(6-2-12)20(24)27/h1-11H,(H3,22,23)(H2,24,27)(H,25,26)" D63 InChIKey InChI 1.03 LDAVGTBIUFWUTM-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 D63 "SYSTEMATIC NAME" ACDLabs 12.01 "4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide" D63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D63 "Create component" 2011-04-26 PDBJ D63 "Modify aromatic_flag" 2011-06-04 RCSB D63 "Modify descriptor" 2011-06-04 RCSB D63 "Initial release" 2012-09-07 RCSB #