data_FHW # _chem_comp.id FHW _chem_comp.name "(2~{R})-3-phenyl-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 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 232.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FHW _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 6H0W _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 FHW CAA C1 C 0 1 Y N N -1.603 -9.863 -17.474 -1.464 -0.994 -0.449 CAA FHW 1 FHW CAB C2 C 0 1 Y N N -0.910 -10.188 -16.283 -2.248 0.011 -0.984 CAB FHW 2 FHW CAC C3 C 0 1 Y N N 0.274 -9.519 -15.938 -3.586 0.097 -0.648 CAC FHW 3 FHW CAD C4 C 0 1 Y N N 0.834 -8.533 -16.764 -4.141 -0.823 0.222 CAD FHW 4 FHW CAE C5 C 0 1 Y N N 0.172 -8.244 -17.948 -3.357 -1.828 0.757 CAE FHW 5 FHW CAF C6 C 0 1 Y N N -1.012 -8.902 -18.284 -2.019 -1.914 0.421 CAF FHW 6 FHW CAK C7 C 0 1 Y N N -4.958 -11.443 -17.021 0.540 1.073 0.259 CAK FHW 7 FHW CAL C8 C 0 1 N N R -3.935 -10.278 -16.965 0.840 -0.404 0.253 CAL FHW 8 FHW CAM C9 C 0 1 N N N -4.654 -8.928 -17.353 2.301 -0.618 -0.045 CAM FHW 9 FHW CAQ C10 C 0 1 N N N -2.812 -10.600 -17.891 -0.007 -1.092 -0.820 CAQ FHW 10 FHW NAG N1 N 0 1 Y N N -5.655 -13.493 -16.905 -0.051 2.993 0.877 NAG FHW 11 FHW NAH N2 N 0 1 Y N N -6.704 -12.692 -17.170 0.338 3.088 -0.347 NAH FHW 12 FHW NAI N3 N 0 1 Y N N -4.564 -12.702 -16.794 0.067 1.770 1.264 NAI FHW 13 FHW NAJ N4 N 0 1 Y N N -6.262 -11.406 -17.224 0.710 1.922 -0.755 NAJ FHW 14 FHW NAO N5 N 0 1 N N N -5.363 -8.526 -16.284 2.958 -1.653 0.515 NAO FHW 15 FHW NAP N6 N 0 1 N N N -6.069 -7.338 -16.439 4.253 -1.911 0.163 NAP FHW 16 FHW OAN O1 O 0 1 N N N -4.562 -8.312 -18.478 2.885 0.140 -0.790 OAN FHW 17 FHW H1 H1 H 0 1 N N N -1.297 -10.959 -15.633 -1.814 0.730 -1.663 H1 FHW 18 FHW H2 H2 H 0 1 N N N 0.768 -9.770 -15.011 -4.198 0.883 -1.065 H2 FHW 19 FHW H3 H3 H 0 1 N N N 1.744 -8.020 -16.489 -5.186 -0.755 0.485 H3 FHW 20 FHW H4 H4 H 0 1 N N N 0.578 -7.501 -18.618 -3.790 -2.547 1.437 H4 FHW 21 FHW H5 H5 H 0 1 N N N -1.492 -8.652 -19.219 -1.407 -2.700 0.838 H5 FHW 22 FHW H6 H6 H 0 1 N N N -3.553 -10.188 -15.937 0.602 -0.826 1.229 H6 FHW 23 FHW H7 H7 H 0 1 N N N -3.086 -10.306 -18.915 0.281 -2.140 -0.892 H7 FHW 24 FHW H8 H8 H 0 1 N N N -2.611 -11.681 -17.861 0.157 -0.603 -1.780 H8 FHW 25 FHW H9 H9 H 0 1 N N N -5.678 -14.488 -16.808 -0.378 3.726 1.421 H9 FHW 26 FHW H10 H10 H 0 1 N N N -5.382 -9.048 -15.431 2.513 -2.214 1.168 H10 FHW 27 FHW H11 H11 H 0 1 N N N -6.560 -7.128 -15.593 4.611 -2.711 0.662 H11 FHW 28 FHW H12 H12 H 0 1 N N N -5.431 -6.596 -16.647 4.338 -2.039 -0.834 H12 FHW 29 # # 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 FHW OAN CAM DOUB N N 1 FHW CAF CAE DOUB Y N 2 FHW CAF CAA SING Y N 3 FHW CAE CAD SING Y N 4 FHW CAQ CAA SING N N 5 FHW CAQ CAL SING N N 6 FHW CAA CAB DOUB Y N 7 FHW CAM CAL SING N N 8 FHW CAM NAO SING N N 9 FHW NAJ NAH DOUB Y N 10 FHW NAJ CAK SING Y N 11 FHW NAH NAG SING Y N 12 FHW CAK CAL SING N N 13 FHW CAK NAI DOUB Y N 14 FHW NAG NAI SING Y N 15 FHW CAD CAC DOUB Y N 16 FHW NAP NAO SING N N 17 FHW CAB CAC SING Y N 18 FHW CAB H1 SING N N 19 FHW CAC H2 SING N N 20 FHW CAD H3 SING N N 21 FHW CAE H4 SING N N 22 FHW CAF H5 SING N N 23 FHW CAL H6 SING N N 24 FHW CAQ H7 SING N N 25 FHW CAQ H8 SING N N 26 FHW NAG H9 SING N N 27 FHW NAO H10 SING N N 28 FHW NAP H11 SING N N 29 FHW NAP H12 SING N N 30 # # 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 FHW InChI InChI 1.03 "InChI=1S/C10H12N6O/c11-12-10(17)8(9-13-15-16-14-9)6-7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,17)(H,13,14,15,16)/t8-/m1/s1" FHW InChIKey InChI 1.03 SGFUQCKYWZCXFN-MRVPVSSYSA-N FHW SMILES_CANONICAL CACTVS 3.385 "NNC(=O)[C@H](Cc1ccccc1)c2n[nH]nn2" FHW SMILES CACTVS 3.385 "NNC(=O)[CH](Cc1ccccc1)c2n[nH]nn2" FHW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C[C@H](c2n[nH]nn2)C(=O)NN" FHW SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(c2n[nH]nn2)C(=O)NN" # _pdbx_chem_comp_identifier.comp_id FHW _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})-3-phenyl-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FHW "Create component" 2018-07-10 EBI FHW "Initial release" 2020-01-29 RCSB ##