data_FJ8 # _chem_comp.id FJ8 _chem_comp.name "~{N}-[(~{E})-(4-methylphenyl)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 "C11 H12 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 244.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FJ8 _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 6H10 _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 FJ8 CAE C1 C 0 1 Y N N 11.002 -22.351 -20.467 4.225 -0.278 -0.007 CAE FJ8 1 FJ8 CAF C2 C 0 1 N N N 12.259 -21.507 -20.321 3.107 -1.289 0.002 CAF FJ8 2 FJ8 CAG C3 C 0 1 N N N 12.467 -21.130 -18.850 1.781 -0.572 -0.002 CAG FJ8 3 FJ8 CAK C4 C 0 1 N N N 13.691 -18.381 -17.074 -1.704 -1.292 0.009 CAK FJ8 4 FJ8 CAL C5 C 0 1 Y N N 13.703 -18.624 -14.641 -3.045 0.805 -0.005 CAL FJ8 5 FJ8 CAM C6 C 0 1 Y N N 13.938 -17.897 -15.785 -3.002 -0.591 0.006 CAM FJ8 6 FJ8 CAN C7 C 0 1 Y N N 14.505 -16.640 -15.689 -4.193 -1.319 0.013 CAN FJ8 7 FJ8 CAO C8 C 0 1 Y N N 14.786 -16.094 -14.447 -5.403 -0.657 0.009 CAO FJ8 8 FJ8 CAP C9 C 0 1 Y N N 14.516 -16.800 -13.297 -5.438 0.726 -0.002 CAP FJ8 9 FJ8 CAQ C10 C 0 1 Y N N 13.986 -18.093 -13.391 -4.261 1.455 -0.009 CAQ FJ8 10 FJ8 CAR C11 C 0 1 N N N 14.821 -16.207 -12.064 -6.764 1.443 -0.007 CAR FJ8 11 FJ8 NAA N1 N 0 1 Y N N 9.019 -23.012 -20.256 5.710 1.069 0.621 NAA FJ8 12 FJ8 NAB N2 N 0 1 Y N N 9.694 -23.910 -21.081 5.719 1.064 -0.667 NAB FJ8 13 FJ8 NAC N3 N 0 1 Y N N 9.831 -22.047 -19.922 4.805 0.254 1.040 NAC FJ8 14 FJ8 NAD N4 N 0 1 Y N N 10.933 -23.479 -21.170 4.816 0.242 -1.083 NAD FJ8 15 FJ8 NAI N5 N 0 1 N N N 12.948 -19.912 -18.607 0.633 -1.278 0.006 NAI FJ8 16 FJ8 NAJ N6 N 0 1 N N N 13.151 -19.552 -17.309 -0.599 -0.612 0.002 NAJ FJ8 17 FJ8 OAH O1 O 0 1 N N N 12.191 -21.887 -17.961 1.747 0.640 -0.011 OAH FJ8 18 FJ8 H1 H1 H 0 1 N N N 13.127 -22.081 -20.676 3.181 -1.921 -0.883 H1 FJ8 19 FJ8 H2 H2 H 0 1 N N N 12.155 -20.591 -20.921 3.184 -1.907 0.897 H2 FJ8 20 FJ8 H3 H3 H 0 1 N N N 13.958 -17.760 -17.916 -1.674 -2.372 0.018 H3 FJ8 21 FJ8 H4 H4 H 0 1 N N N 13.293 -19.620 -14.717 -2.127 1.375 -0.007 H4 FJ8 22 FJ8 H5 H5 H 0 1 N N N 14.730 -16.081 -16.586 -4.168 -2.399 0.022 H5 FJ8 23 FJ8 H6 H6 H 0 1 N N N 15.220 -15.107 -14.381 -6.325 -1.219 0.015 H6 FJ8 24 FJ8 H7 H7 H 0 1 N N N 13.799 -18.672 -12.498 -4.296 2.534 -0.013 H7 FJ8 25 FJ8 H8 H8 H 0 1 N N N 13.947 -15.647 -11.700 -7.082 1.624 1.019 H8 FJ8 26 FJ8 H9 H9 H 0 1 N N N 15.084 -16.989 -11.336 -6.660 2.394 -0.529 H9 FJ8 27 FJ8 H10 H10 H 0 1 N N N 15.671 -15.520 -12.188 -7.507 0.829 -0.515 H10 FJ8 28 FJ8 H11 H11 H 0 1 N N N 8.065 -23.094 -19.967 6.294 1.600 1.185 H11 FJ8 29 FJ8 H12 H12 H 0 1 N N N 13.154 -19.281 -19.355 0.660 -2.248 0.013 H12 FJ8 30 # # 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 FJ8 NAD NAB DOUB Y N 1 FJ8 NAD CAE SING Y N 2 FJ8 NAB NAA SING Y N 3 FJ8 CAE CAF SING N N 4 FJ8 CAE NAC DOUB Y N 5 FJ8 CAF CAG SING N N 6 FJ8 NAA NAC SING Y N 7 FJ8 CAG NAI SING N N 8 FJ8 CAG OAH DOUB N N 9 FJ8 NAI NAJ SING N N 10 FJ8 NAJ CAK DOUB N E 11 FJ8 CAK CAM SING N N 12 FJ8 CAM CAN DOUB Y N 13 FJ8 CAM CAL SING Y N 14 FJ8 CAN CAO SING Y N 15 FJ8 CAL CAQ DOUB Y N 16 FJ8 CAO CAP DOUB Y N 17 FJ8 CAQ CAP SING Y N 18 FJ8 CAP CAR SING N N 19 FJ8 CAF H1 SING N N 20 FJ8 CAF H2 SING N N 21 FJ8 CAK H3 SING N N 22 FJ8 CAL H4 SING N N 23 FJ8 CAN H5 SING N N 24 FJ8 CAO H6 SING N N 25 FJ8 CAQ H7 SING N N 26 FJ8 CAR H8 SING N N 27 FJ8 CAR H9 SING N N 28 FJ8 CAR H10 SING N N 29 FJ8 NAA H11 SING N N 30 FJ8 NAI H12 SING N N 31 # # 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 FJ8 InChI InChI 1.03 "InChI=1S/C11H12N6O/c1-8-2-4-9(5-3-8)7-12-15-11(18)6-10-13-16-17-14-10/h2-5,7H,6H2,1H3,(H,15,18)(H,13,14,16,17)/b12-7+" FJ8 InChIKey InChI 1.03 CVRGHXWTBXFGAR-KPKJPENVSA-N FJ8 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)/C=N/NC(=O)Cc2n[nH]nn2" FJ8 SMILES CACTVS 3.385 "Cc1ccc(cc1)C=NNC(=O)Cc2n[nH]nn2" FJ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)/C=N/NC(=O)Cc2n[nH]nn2" FJ8 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)C=NNC(=O)Cc2n[nH]nn2" # _pdbx_chem_comp_identifier.comp_id FJ8 _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-methylphenyl)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 FJ8 "Create component" 2018-07-10 EBI FJ8 "Initial release" 2020-01-29 RCSB ##