data_670 # _chem_comp.id 670 _chem_comp.name "p-(4-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H8 Fe N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-08 _chem_comp.pdbx_modified_date 2011-10-07 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 400.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 670 _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 3P55 _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 670 FE FE FE 0 0 N N N 20.305 11.048 13.260 20.305 11.048 13.260 FE 670 1 670 NAA NAA N 0 1 Y N N 17.395 8.666 12.259 17.395 8.666 12.259 NAA 670 2 670 NAB NAB N 0 1 Y N N 16.777 7.782 12.856 16.777 7.782 12.856 NAB 670 3 670 CAC CAC C 0 1 Y N N 17.864 5.092 14.706 17.864 5.092 14.706 CAC 670 4 670 CAD CAD C 0 1 Y N N 17.376 4.041 15.474 17.376 4.041 15.474 CAD 670 5 670 OAE OAE O 0 1 N N N 13.949 2.754 16.876 13.949 2.754 16.876 OAE 670 6 670 CAF CAF C 0 1 Y N N 18.647 8.598 12.696 18.647 8.598 12.696 CAF 670 7 670 NAG NAG N 0 1 Y N N 17.505 7.157 13.630 17.505 7.157 13.630 NAG 670 8 670 CAH CAH C 0 1 Y N N 17.033 6.153 14.364 17.033 6.153 14.364 CAH 670 9 670 CAI CAI C 0 1 Y N N 16.053 4.046 15.900 16.053 4.046 15.900 CAI 670 10 670 SAJ SAJ S 0 1 N N N 15.449 2.726 16.880 15.449 2.726 16.880 SAJ 670 11 670 NAK NAK N 0 1 N N N 15.963 1.311 16.258 15.963 1.311 16.258 NAK 670 12 670 CAL CAL C 0 1 Y N N 18.749 7.629 13.595 18.749 7.629 13.595 CAL 670 13 670 CAM CAM C 0 1 Y N N 15.711 6.160 14.795 15.711 6.160 14.795 CAM 670 14 670 CAN CAN C 0 1 Y N N 15.221 5.107 15.561 15.221 5.107 15.561 CAN 670 15 670 OAO OAO O 0 1 N N N 15.952 2.875 18.285 15.952 2.875 18.285 OAO 670 16 670 CAP CAP C 0 1 N N N 19.644 9.373 12.278 19.644 9.373 12.278 CAP 670 17 670 CAQ CAQ C 0 1 N N N 20.934 9.225 12.568 20.934 9.225 12.568 CAQ 670 18 670 CAR CAR C 0 1 N N N 21.611 10.182 11.939 21.611 10.182 11.939 CAR 670 19 670 CAS CAS C 0 1 N N N 20.739 10.923 11.261 20.739 10.923 11.261 CAS 670 20 670 CAT CAT C 0 1 N N N 19.524 10.423 11.470 19.524 10.423 11.470 CAT 670 21 670 CAU CAU C 0 1 N N N 19.108 11.603 14.830 19.108 11.603 14.830 CAU 670 22 670 CAV CAV C 0 1 N N N 19.331 12.664 14.060 19.331 12.664 14.060 CAV 670 23 670 CAW CAW C 0 1 N N N 20.640 12.906 14.059 20.640 12.906 14.059 CAW 670 24 670 CAX CAX C 0 1 N N N 21.226 11.992 14.828 21.226 11.992 14.828 CAX 670 25 670 CAY CAY C 0 1 N N N 20.280 11.187 15.304 20.280 11.187 15.304 CAY 670 26 670 HAC HAC H 0 1 N N N 18.892 5.084 14.374 18.892 5.084 14.374 HAC 670 27 670 HAD HAD H 0 1 N N N 18.025 3.220 15.740 18.025 3.220 15.740 HAD 670 28 670 HNAK HNAK H 0 0 N N N 16.963 1.289 16.259 16.963 1.289 16.259 HNAK 670 29 670 HNAA HNAA H 0 0 N N N 15.613 0.556 16.813 15.613 0.556 16.813 HNAA 670 30 670 HAL HAL H 0 1 N N N 19.615 7.307 14.153 19.615 7.307 14.153 HAL 670 31 670 HAM HAM H 0 1 N N N 15.063 6.984 14.535 15.064 6.984 14.535 HAM 670 32 670 HAN HAN H 0 1 N N N 14.193 5.114 15.893 14.193 5.114 15.893 HAN 670 33 670 HAU HAU H 0 1 N N N 18.173 11.480 15.396 18.173 11.480 15.396 HAU 670 34 # 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 670 FE CAP SING N N 1 670 FE CAQ SING N N 2 670 FE CAR SING N N 3 670 FE CAS SING N N 4 670 FE CAT SING N N 5 670 FE CAU SING N N 6 670 FE CAV SING N N 7 670 FE CAW SING N N 8 670 NAA NAB DOUB N N 9 670 NAA CAF SING N N 10 670 NAB NAG SING Y N 11 670 CAC CAD DOUB Y N 12 670 CAC CAH SING Y N 13 670 CAD CAI SING Y N 14 670 OAE SAJ DOUB Y N 15 670 CAF CAL DOUB N N 16 670 CAF CAP SING Y N 17 670 NAG CAH SING N N 18 670 NAG CAL SING N N 19 670 CAH CAM DOUB Y N 20 670 CAI SAJ SING N N 21 670 CAI CAN DOUB N N 22 670 SAJ NAK SING Y N 23 670 SAJ OAO DOUB Y N 24 670 CAM CAN SING N N 25 670 CAP CAQ SING Y N 26 670 CAP CAT SING N N 27 670 CAQ CAR DOUB N N 28 670 CAR CAS SING N N 29 670 CAS CAT DOUB N N 30 670 CAU CAV SING N N 31 670 CAU CAY SING Y N 32 670 CAV CAW DOUB N N 33 670 CAW CAX SING N N 34 670 CAX CAY DOUB N N 35 670 FE CAX SING N N 36 670 FE CAY SING N N 37 670 CAC HAC SING N N 38 670 CAD HAD SING N N 39 670 NAK HNAK SING N N 40 670 NAK HNAA SING N N 41 670 CAL HAL SING N N 42 670 CAM HAM SING N N 43 670 CAN HAN SING N N 44 670 CAU HAU SING N N 45 # 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 670 SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(cc1)n2nnc(c2)C3%11C%13=C%12C5=C34)N" 670 InChI InChI 1.02 "InChI=1S/C13H7N4O2S.C5H.Fe/c14-20(18,19)12-7-5-11(6-8-12)17-9-13(15-16-17)10-3-1-2-4-10;1-2-4-5-3-1;/h5-9H,(H2,14,18,19);1H;" 670 InChIKey InChI 1.02 SUIAZEHIJKZPJZ-UHFFFAOYSA-N 670 SMILES_CANONICAL CACTVS 3.370 "[Fe]|1|2|3|4|5|6|7|8(|[CH]9[C]|1=[C]|2[C]|3=[C]|49)|[C]%10=[C]|5[C]|6([C]|7=[C]|8%10)c%11cn(nn%11)c%12ccc(cc%12)[S](N)(=O)=O" 670 SMILES CACTVS 3.370 "[Fe]|1|2|3|4|5|6|7|8(|[CH]9[C]|1=[C]|2[C]|3=[C]|49)|[C]%10=[C]|5[C]|6([C]|7=[C]|8%10)c%11cn(nn%11)c%12ccc(cc%12)[S](N)(=O)=O" 670 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1n2cc(nn2)C34C5=C6[Fe]5378912(C6=C74)C3C8=C9C1=C23)S(=O)(=O)N" 670 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1n2cc(nn2)C34C5=C6[Fe]5378912(C6=C74)C3C8=C9C1=C23)S(=O)(=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 670 "SYSTEMATIC NAME" ACDLabs 12.01 "[(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]cyclopentadienyl}iron" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 670 "Create component" 2010-11-08 PDBJ #