data_FHT # _chem_comp.id FHT _chem_comp.name "[[(2~{R})-2-[(4-bromophenyl)carbonylamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 Br N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-07-10 _chem_comp.pdbx_modified_date 2020-01-24 _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 341.144 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FHT _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 6H11 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 FHT N N1 N 0 1 N N N -4.976 -11.321 -16.582 -1.432 0.399 0.254 N FHT 1 FHT CA C1 C 0 1 N N R -4.110 -10.431 -17.507 -2.858 0.285 0.574 CA FHT 2 FHT C C2 C 0 1 N N N -4.529 -8.916 -17.578 -3.574 1.533 0.125 C FHT 3 FHT O O1 O 0 1 N N N -4.368 -8.331 -18.591 -2.955 2.429 -0.409 O FHT 4 FHT CAA C3 C 0 1 N N N -6.255 -11.607 -16.881 -0.525 -0.301 0.963 CAA FHT 5 FHT CAF C4 C 0 1 Y N N -2.587 -10.625 -17.191 -3.438 -0.910 -0.136 CAF FHT 6 FHT CAN C5 C 0 1 Y N N -7.002 -12.552 -16.127 0.913 -0.186 0.641 CAN FHT 7 FHT CAO C6 C 0 1 Y N N -6.714 -12.726 -14.799 1.855 -0.910 1.373 CAO FHT 8 FHT CAP C7 C 0 1 Y N N -7.359 -13.613 -14.013 3.196 -0.799 1.067 CAP FHT 9 FHT CAQ C8 C 0 1 Y N N -8.328 -14.347 -14.579 3.607 0.027 0.035 CAQ FHT 10 FHT CAR C9 C 0 1 Y N N -8.722 -14.183 -15.863 2.677 0.748 -0.695 CAR FHT 11 FHT CAS C10 C 0 1 Y N N -8.010 -13.300 -16.672 1.334 0.641 -0.402 CAS FHT 12 FHT NAB N2 N 0 1 Y N N -0.817 -11.664 -16.832 -3.905 -2.335 -1.626 NAB FHT 13 FHT NAC N3 N 0 1 Y N N -0.547 -10.410 -16.697 -4.512 -2.671 -0.541 NAC FHT 14 FHT NAD N4 N 0 1 Y N N -2.047 -11.816 -17.179 -3.234 -1.255 -1.408 NAD FHT 15 FHT NAE N5 N 0 1 Y N N -1.698 -9.737 -16.850 -4.236 -1.813 0.380 NAE FHT 16 FHT NAJ N6 N 0 1 N N N -5.242 -8.470 -16.535 -4.903 1.653 0.318 NAJ FHT 17 FHT NAK N7 N 1 1 N N N -5.614 -7.234 -16.437 -5.552 2.784 -0.089 NAK FHT 18 FHT OAM O2 O 0 1 N N N -6.805 -11.125 -17.792 -0.889 -1.026 1.868 OAM FHT 19 FHT BR BR1 BR 0 0 N N N -9.243 -15.574 -13.477 5.446 0.173 -0.378 BR FHT 20 FHT H H1 H 0 1 N N N -4.575 -11.691 -15.744 -1.142 0.975 -0.471 H FHT 21 FHT HA H2 H 0 1 N N N -4.254 -10.825 -18.524 -2.980 0.163 1.650 HA FHT 22 FHT HAO H3 H 0 1 N N N -5.932 -12.124 -14.360 1.536 -1.555 2.179 HAO FHT 23 FHT HAP H4 H 0 1 N N N -7.105 -13.727 -12.970 3.926 -1.359 1.634 HAP FHT 24 FHT HAR H5 H 0 1 N N N -9.571 -14.725 -16.253 3.004 1.391 -1.498 HAR FHT 25 FHT HAS H6 H 0 1 N N N -8.252 -13.207 -17.720 0.609 1.200 -0.975 HAS FHT 26 FHT HAC H7 H 0 1 N N N 0.352 -10.013 -16.513 -5.085 -3.446 -0.434 HAC FHT 27 FHT HAJ H8 H 0 1 N N N -5.494 -9.111 -15.810 -5.398 0.937 0.745 HAJ FHT 28 FHT HAU H9 H 0 1 N N N -6.132 -7.107 -15.591 -5.163 3.585 0.387 HAU FHT 29 FHT HAT H10 H 0 1 N N N -4.807 -6.643 -16.425 -5.439 2.897 -1.085 HAT FHT 30 FHT H1 H11 H 0 1 N N N -6.190 -6.996 -17.219 -6.533 2.706 0.131 H1 FHT 31 # # 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 FHT N CA SING N N 1 FHT N CAA SING N N 2 FHT CA C SING N N 3 FHT CA CAF SING N N 4 FHT C O DOUB N N 5 FHT C NAJ SING N N 6 FHT CAA CAN SING N N 7 FHT CAA OAM DOUB N N 8 FHT CAF NAD SING Y N 9 FHT CAF NAE DOUB Y N 10 FHT CAN CAO DOUB Y N 11 FHT CAN CAS SING Y N 12 FHT CAO CAP SING Y N 13 FHT CAP CAQ DOUB Y N 14 FHT CAQ CAR SING Y N 15 FHT CAQ BR SING N N 16 FHT CAR CAS DOUB Y N 17 FHT NAB NAC SING Y N 18 FHT NAB NAD DOUB Y N 19 FHT NAC NAE SING Y N 20 FHT NAJ NAK SING N N 21 FHT N H SING N N 22 FHT CA HA SING N N 23 FHT CAO HAO SING N N 24 FHT CAP HAP SING N N 25 FHT CAR HAR SING N N 26 FHT CAS HAS SING N N 27 FHT NAC HAC SING N N 28 FHT NAJ HAJ SING N N 29 FHT NAK HAU SING N N 30 FHT NAK HAT SING N N 31 FHT NAK H1 SING N N 32 # # 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 FHT InChI InChI 1.03 "InChI=1S/C10H10BrN7O2/c11-6-3-1-5(2-4-6)9(19)13-7(10(20)14-12)8-15-17-18-16-8/h1-4,7H,12H2,(H,13,19)(H,14,20)(H,15,16,17,18)/p+1/t7-/m1/s1" FHT InChIKey InChI 1.03 UZGSPOKOIKICEW-SSDOTTSWSA-O FHT SMILES_CANONICAL CACTVS 3.385 "[NH3+]NC(=O)[C@H](NC(=O)c1ccc(Br)cc1)c2n[nH]nn2" FHT SMILES CACTVS 3.385 "[NH3+]NC(=O)[CH](NC(=O)c1ccc(Br)cc1)c2n[nH]nn2" FHT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)N[C@H](c2n[nH]nn2)C(=O)N[NH3+])Br" FHT SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)NC(c2n[nH]nn2)C(=O)N[NH3+])Br" # _pdbx_chem_comp_identifier.comp_id FHT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[[(2~{R})-2-[(4-bromophenyl)carbonylamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FHT "Create component" 2018-07-10 EBI FHT "Other modification" 2018-07-10 EBI FHT "Initial release" 2020-01-29 RCSB ##