data_FHQ # _chem_comp.id FHQ _chem_comp.name "~{N}-[(~{E})-(4-bromophenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 Br N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _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 309.122 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FHQ _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 6H0Z _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 FHQ CAE C1 C 0 1 Y N N 11.048 -22.212 -20.560 -5.762 -0.092 -0.008 CAE FHQ 1 FHQ CAF C2 C 0 1 N N N 12.307 -21.366 -20.442 -4.743 -1.203 -0.000 CAF FHQ 2 FHQ CAG C3 C 0 1 N N N 12.548 -21.027 -18.952 -3.357 -0.612 -0.002 CAG FHQ 3 FHQ CAK C4 C 0 1 N N N 13.759 -18.279 -17.171 0.047 -1.653 0.008 CAK FHQ 4 FHQ CAL C5 C 0 1 Y N N 14.455 -16.545 -15.718 2.522 -1.911 0.013 CAL FHQ 5 FHQ CAM C6 C 0 1 Y N N 13.973 -17.832 -15.872 1.404 -1.075 0.006 CAM FHQ 6 FHQ CAN C7 C 0 1 Y N N 13.746 -18.627 -14.767 1.576 0.311 -0.003 CAN FHQ 7 FHQ CAO C8 C 0 1 Y N N 13.984 -18.135 -13.495 2.847 0.845 -0.005 CAO FHQ 8 FHQ CAP C9 C 0 1 Y N N 14.432 -16.832 -13.337 3.952 0.010 0.002 CAP FHQ 9 FHQ CAQ C10 C 0 1 Y N N 14.691 -16.049 -14.442 3.788 -1.365 0.010 CAQ FHQ 10 FHQ NAA N1 N 0 1 Y N N 9.723 -23.787 -21.066 -7.113 1.389 0.622 NAA FHQ 11 FHQ NAB N2 N 0 1 Y N N 9.057 -22.875 -20.294 -7.121 1.387 -0.666 NAB FHQ 12 FHQ NAC N3 N 0 1 Y N N 10.964 -23.358 -21.213 -6.287 0.493 1.040 NAC FHQ 13 FHQ NAD N4 N 0 1 Y N N 9.867 -21.923 -20.019 -6.297 0.486 -1.084 NAD FHQ 14 FHQ NAI N5 N 0 1 N N N 13.022 -19.806 -18.711 -2.279 -1.422 0.004 NAI FHQ 15 FHQ NAJ N6 N 0 1 N N N 13.224 -19.458 -17.414 -0.990 -0.873 0.002 NAJ FHQ 16 FHQ OAH O1 O 0 1 N N N 12.288 -21.817 -18.092 -3.210 0.592 -0.010 OAH FHQ 17 FHQ BR BR1 BR 0 0 N N N 14.754 -16.094 -11.578 5.692 0.751 -0.002 BR FHQ 18 FHQ H1 H1 H 0 1 N N N 13.167 -21.927 -20.836 -4.877 -1.812 0.893 H1 FHQ 19 FHQ H2 H2 H 0 1 N N N 12.182 -20.436 -21.016 -4.875 -1.823 -0.886 H2 FHQ 20 FHQ H3 H3 H 0 1 N N N 14.038 -17.645 -18.000 -0.084 -2.725 0.015 H3 FHQ 21 FHQ H4 H4 H 0 1 N N N 14.647 -15.929 -16.584 2.396 -2.984 0.024 H4 FHQ 22 FHQ H5 H5 H 0 1 N N N 13.382 -19.636 -14.895 0.715 0.964 -0.008 H5 FHQ 23 FHQ H6 H6 H 0 1 N N N 13.822 -18.762 -12.631 2.982 1.917 -0.013 H6 FHQ 24 FHQ H7 H7 H 0 1 N N N 15.078 -15.049 -14.315 4.654 -2.010 0.020 H7 FHQ 25 FHQ H8 H8 H 0 1 N N N 9.340 -24.627 -21.450 -7.644 1.972 1.186 H8 FHQ 26 FHQ H9 H9 H 0 1 N N N 13.221 -19.170 -19.456 -2.397 -2.385 0.010 H9 FHQ 27 # # 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 FHQ NAC NAA SING Y N 1 FHQ NAC CAE DOUB Y N 2 FHQ NAA NAB SING Y N 3 FHQ CAE CAF SING N N 4 FHQ CAE NAD SING Y N 5 FHQ CAF CAG SING N N 6 FHQ NAB NAD DOUB Y N 7 FHQ CAG NAI SING N N 8 FHQ CAG OAH DOUB N N 9 FHQ NAI NAJ SING N N 10 FHQ NAJ CAK DOUB N E 11 FHQ CAK CAM SING N N 12 FHQ CAM CAL DOUB Y N 13 FHQ CAM CAN SING Y N 14 FHQ CAL CAQ SING Y N 15 FHQ CAN CAO DOUB Y N 16 FHQ CAQ CAP DOUB Y N 17 FHQ CAO CAP SING Y N 18 FHQ CAP BR SING N N 19 FHQ CAF H1 SING N N 20 FHQ CAF H2 SING N N 21 FHQ CAK H3 SING N N 22 FHQ CAL H4 SING N N 23 FHQ CAN H5 SING N N 24 FHQ CAO H6 SING N N 25 FHQ CAQ H7 SING N N 26 FHQ NAA H8 SING N N 27 FHQ NAI H9 SING N N 28 # # 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 FHQ InChI InChI 1.03 "InChI=1S/C10H9BrN6O/c11-8-3-1-7(2-4-8)6-12-15-10(18)5-9-13-16-17-14-9/h1-4,6H,5H2,(H,15,18)(H,13,14,16,17)/b12-6+" FHQ InChIKey InChI 1.03 JWJFYTRXLSOUEZ-WUXMJOGZSA-N FHQ SMILES_CANONICAL CACTVS 3.385 "Brc1ccc(cc1)/C=N/NC(=O)Cc2n[nH]nn2" FHQ SMILES CACTVS 3.385 "Brc1ccc(cc1)C=NNC(=O)Cc2n[nH]nn2" FHQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1/C=N/NC(=O)Cc2n[nH]nn2)Br" FHQ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C=NNC(=O)Cc2n[nH]nn2)Br" # _pdbx_chem_comp_identifier.comp_id FHQ _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 "~{N}-[(~{E})-(4-bromophenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FHQ "Create component" 2018-07-10 EBI FHQ "Initial release" 2020-01-29 RCSB ##