data_8S4 # _chem_comp.id 8S4 _chem_comp.name "1-[(4-methoxyphenyl)methyl]-1H-tetrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 190.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8S4 _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 5PNZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 8S4 N1 N1 N 0 1 Y N N -16.952 -9.679 33.059 2.322 0.174 0.349 N1 8S4 1 8S4 N3 N2 N 0 1 Y N N -15.393 -9.167 31.694 3.304 -1.405 -0.618 N3 8S4 2 8S4 C4 C1 C 0 1 Y N N -19.299 -11.378 32.062 -0.771 -0.374 1.179 C4 8S4 3 8S4 C5 C2 C 0 1 Y N N -18.316 -11.631 33.011 -0.034 0.672 0.655 C5 8S4 4 8S4 C6 C3 C 0 1 N N N -17.887 -10.472 33.873 1.363 0.933 1.156 C6 8S4 5 8S4 C7 C4 C 0 1 Y N N -16.919 -8.346 32.974 3.384 0.673 -0.309 C7 8S4 6 8S4 C8 C5 C 0 1 Y N N -17.759 -12.901 33.125 -0.576 1.477 -0.329 C8 8S4 7 8S4 C1 C6 C 0 1 N N N -20.596 -14.256 29.510 -4.555 -1.153 -0.148 C1 8S4 8 8S4 O1 O1 O 0 1 N N N -19.643 -14.624 30.502 -3.854 -0.050 -0.726 O1 8S4 9 8S4 C2 C7 C 0 1 Y N N -19.186 -13.649 31.345 -2.594 0.185 -0.274 C2 8S4 10 8S4 C3 C8 C 0 1 Y N N -19.735 -12.387 31.225 -2.050 -0.619 0.717 C3 8S4 11 8S4 N2 N3 N 0 1 Y N N -15.959 -8.023 32.143 3.971 -0.339 -0.899 N2 8S4 12 8S4 N4 N4 N 0 1 Y N N -16.000 -10.167 32.246 2.309 -1.099 0.140 N4 8S4 13 8S4 C9 C9 C 0 1 Y N N -18.206 -13.910 32.287 -1.856 1.240 -0.791 C9 8S4 14 8S4 H1 H1 H 0 1 N N N -19.724 -10.389 31.978 -0.345 -1.003 1.947 H1 8S4 15 8S4 H2 H2 H 0 1 N N N -18.759 -9.863 34.154 1.439 0.622 2.198 H2 8S4 16 8S4 H3 H3 H 0 1 N N N -17.386 -10.837 34.782 1.584 1.997 1.078 H3 8S4 17 8S4 H4 H4 H 0 1 N N N -17.567 -7.658 33.497 3.693 1.708 -0.345 H4 8S4 18 8S4 H5 H5 H 0 1 N N N -16.989 -13.098 33.856 0.002 2.293 -0.738 H5 8S4 19 8S4 H6 H6 H 0 1 N N N -20.866 -15.140 28.914 -5.545 -1.229 -0.597 H6 8S4 20 8S4 H7 H7 H 0 1 N N N -21.496 -13.854 29.998 -4.000 -2.073 -0.333 H7 8S4 21 8S4 H8 H8 H 0 1 N N N -20.162 -13.489 28.852 -4.654 -0.998 0.926 H8 8S4 22 8S4 H9 H9 H 0 1 N N N -20.497 -12.191 30.485 -2.622 -1.441 1.121 H9 8S4 23 8S4 H10 H10 H 0 1 N N N -17.789 -14.903 32.369 -2.277 1.867 -1.563 H10 8S4 24 # 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 8S4 C1 O1 SING N N 1 8S4 O1 C2 SING N N 2 8S4 C3 C2 DOUB Y N 3 8S4 C3 C4 SING Y N 4 8S4 C2 C9 SING Y N 5 8S4 N3 N2 SING Y N 6 8S4 N3 N4 DOUB Y N 7 8S4 C4 C5 DOUB Y N 8 8S4 N2 C7 DOUB Y N 9 8S4 N4 N1 SING Y N 10 8S4 C9 C8 DOUB Y N 11 8S4 C7 N1 SING Y N 12 8S4 C5 C8 SING Y N 13 8S4 C5 C6 SING N N 14 8S4 N1 C6 SING N N 15 8S4 C4 H1 SING N N 16 8S4 C6 H2 SING N N 17 8S4 C6 H3 SING N N 18 8S4 C7 H4 SING N N 19 8S4 C8 H5 SING N N 20 8S4 C1 H6 SING N N 21 8S4 C1 H7 SING N N 22 8S4 C1 H8 SING N N 23 8S4 C3 H9 SING N N 24 8S4 C9 H10 SING N N 25 # 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 8S4 SMILES ACDLabs 12.01 "n2(Cc1ccc(OC)cc1)cnnn2" 8S4 InChI InChI 1.03 "InChI=1S/C9H10N4O/c1-14-9-4-2-8(3-5-9)6-13-7-10-11-12-13/h2-5,7H,6H2,1H3" 8S4 InChIKey InChI 1.03 ODJQFWLXWRQLSQ-UHFFFAOYSA-N 8S4 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cn2cnnn2)cc1" 8S4 SMILES CACTVS 3.385 "COc1ccc(Cn2cnnn2)cc1" 8S4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)Cn2cnnn2" 8S4 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)Cn2cnnn2" # 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 8S4 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(4-methoxyphenyl)methyl]-1H-tetrazole" 8S4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8S4 "Create component" 2017-03-03 RCSB 8S4 "Initial release" 2017-03-15 RCSB #