data_4N5 # _chem_comp.id 4N5 _chem_comp.name "1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phenyl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 Cl N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-19 _chem_comp.pdbx_modified_date 2015-06-12 _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 376.817 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4N5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4XZ0 _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 4N5 CAA C1 C 0 1 N N N -52.959 10.023 0.735 6.032 -2.903 -0.553 CAA 4N5 1 4N5 CAK C2 C 0 1 N N N -51.517 10.049 0.335 5.498 -1.494 -0.575 CAK 4N5 2 4N5 OAB O1 O 0 1 N N N -51.156 10.862 -0.503 6.174 -0.595 -1.028 OAB 4N5 3 4N5 CAL C3 C 0 1 Y N N -50.518 9.098 0.914 4.154 -1.209 -0.046 CAL 4N5 4 4N5 CAG C4 C 0 1 Y N N -49.238 8.864 0.185 3.653 0.096 -0.069 CAG 4N5 5 4N5 CAD C5 C 0 1 Y N N -50.752 8.438 2.086 3.371 -2.243 0.477 CAD 4N5 6 4N5 CAC C6 C 0 1 Y N N -49.731 7.489 2.618 2.112 -1.971 0.972 CAC 4N5 7 4N5 CAE C7 C 0 1 Y N N -48.560 7.278 1.945 1.620 -0.679 0.952 CAE 4N5 8 4N5 CAM C8 C 0 1 Y N N -48.300 8.000 0.669 2.388 0.355 0.430 CAM 4N5 9 4N5 NAN N1 N 0 1 Y N N -47.089 7.800 -0.071 1.880 1.663 0.409 NAN 4N5 10 4N5 NAJ N2 N 0 1 Y N N -46.835 6.955 -1.028 2.553 2.846 0.762 NAJ 4N5 11 4N5 NAI N3 N 0 1 Y N N -45.672 7.016 -1.507 1.717 3.812 0.588 NAI 4N5 12 4N5 NAH N4 N 0 1 Y N N -44.920 7.942 -0.945 0.594 3.356 0.165 NAH 4N5 13 4N5 CAF C9 C 0 1 Y N N -45.776 8.538 0.033 0.642 2.056 0.039 CAF 4N5 14 4N5 HAB H1 H 0 1 N N N -53.510 10.793 0.174 5.289 -3.567 -0.113 HAB 4N5 15 4N5 HAC H2 H 0 1 N N N -53.384 9.033 0.512 6.250 -3.224 -1.572 HAC 4N5 16 4N5 HAA H3 H 0 1 N N N -53.044 10.224 1.813 6.946 -2.936 0.041 HAA 4N5 17 4N5 HAH H4 H 0 1 N N N -49.051 9.387 -0.741 4.250 0.899 -0.475 HAH 4N5 18 4N5 HAE H5 H 0 1 N N N -51.673 8.602 2.626 3.752 -3.253 0.494 HAE 4N5 19 4N5 HAD H6 H 0 1 N N N -49.919 6.964 3.543 1.509 -2.771 1.375 HAD 4N5 20 4N5 HAF H7 H 0 1 N N N -47.826 6.590 2.337 0.633 -0.474 1.340 HAF 4N5 21 4N5 S1 S1 S 0 1 N Y N ? ? ? -0.664 1.011 -0.516 S1 4N5 22 4N5 C1 C10 C 0 1 N Y N ? ? ? -1.608 0.630 0.985 C1 4N5 23 4N5 C2 C11 C 0 1 Y Y N ? ? ? -2.687 -0.371 0.659 C2 4N5 24 4N5 C3 C12 C 0 1 Y Y N ? ? ? -2.426 -1.725 0.757 C3 4N5 25 4N5 C4 C13 C 0 1 Y Y N ? ? ? -3.415 -2.643 0.458 C4 4N5 26 4N5 C5 C14 C 0 1 Y Y N ? ? ? -4.666 -2.208 0.061 C5 4N5 27 4N5 C6 C15 C 0 1 Y Y N ? ? ? -4.927 -0.853 -0.037 C6 4N5 28 4N5 C7 C16 C 0 1 Y Y N ? ? ? -3.938 0.066 0.267 C7 4N5 29 4N5 CL1 CL1 CL 0 0 N Y N ? ? ? -6.497 -0.305 -0.536 CL1 4N5 30 4N5 O1 O2 O 0 1 N Y N ? ? ? -1.425 1.835 -1.388 O1 4N5 31 4N5 O2 O3 O 0 1 N Y N ? ? ? -0.002 -0.151 -0.998 O2 4N5 32 4N5 H1 H8 H 0 1 N Y N ? ? ? -0.940 0.211 1.738 H1 4N5 33 4N5 H2 H9 H 0 1 N Y N ? ? ? -2.063 1.542 1.370 H2 4N5 34 4N5 H3 H10 H 0 1 N Y N ? ? ? -1.449 -2.066 1.067 H3 4N5 35 4N5 H4 H11 H 0 1 N Y N ? ? ? -3.211 -3.701 0.535 H4 4N5 36 4N5 H5 H12 H 0 1 N Y N ? ? ? -5.438 -2.925 -0.173 H5 4N5 37 4N5 H6 H13 H 0 1 N Y N ? ? ? -4.142 1.124 0.191 H6 4N5 38 # 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 4N5 NAI NAJ DOUB Y N 1 4N5 NAI NAH SING Y N 2 4N5 NAJ NAN SING Y N 3 4N5 NAH CAF DOUB Y N 4 4N5 OAB CAK DOUB N N 5 4N5 NAN CAF SING Y N 6 4N5 NAN CAM SING N N 7 4N5 CAG CAM DOUB Y N 8 4N5 CAG CAL SING Y N 9 4N5 CAK CAA SING N N 10 4N5 CAK CAL SING N N 11 4N5 CAM CAE SING Y N 12 4N5 CAL CAD DOUB Y N 13 4N5 CAE CAC DOUB Y N 14 4N5 CAD CAC SING Y N 15 4N5 CAA HAB SING N N 16 4N5 CAA HAC SING N N 17 4N5 CAA HAA SING N N 18 4N5 CAG HAH SING N N 19 4N5 CAD HAE SING N N 20 4N5 CAC HAD SING N N 21 4N5 CAE HAF SING N N 22 4N5 CAF S1 SING N N 23 4N5 S1 C1 SING N N 24 4N5 C1 C2 SING N N 25 4N5 C2 C3 SING Y N 26 4N5 C3 C4 DOUB Y N 27 4N5 C4 C5 SING Y N 28 4N5 C5 C6 DOUB Y N 29 4N5 C6 C7 SING Y N 30 4N5 C7 C2 DOUB Y N 31 4N5 C6 CL1 SING N N 32 4N5 S1 O1 DOUB N N 33 4N5 S1 O2 DOUB N N 34 4N5 C1 H1 SING N N 35 4N5 C1 H2 SING N N 36 4N5 C3 H3 SING N N 37 4N5 C4 H4 SING N N 38 4N5 C5 H5 SING N N 39 4N5 C7 H6 SING N N 40 # 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 4N5 SMILES ACDLabs 12.01 "CC(c1cccc(c1)n2c(nnn2)S(Cc3cccc(c3)Cl)(=O)=O)=O" 4N5 InChI InChI 1.03 "InChI=1S/C16H13ClN4O3S/c1-11(22)13-5-3-7-15(9-13)21-16(18-19-20-21)25(23,24)10-12-4-2-6-14(17)8-12/h2-9H,10H2,1H3" 4N5 InChIKey InChI 1.03 VMFCIDSTIJTUES-UHFFFAOYSA-N 4N5 SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1cccc(c1)n2nnnc2[S](=O)(=O)Cc3cccc(Cl)c3" 4N5 SMILES CACTVS 3.385 "CC(=O)c1cccc(c1)n2nnnc2[S](=O)(=O)Cc3cccc(Cl)c3" 4N5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)c1cccc(c1)n2c(nnn2)S(=O)(=O)Cc3cccc(c3)Cl" 4N5 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)c1cccc(c1)n2c(nnn2)S(=O)(=O)Cc3cccc(c3)Cl" # 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 4N5 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phenyl)ethanone" 4N5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[3-[5-[(3-chlorophenyl)methylsulfonyl]-1,2,3,4-tetrazol-1-yl]phenyl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4N5 "Create component" 2015-04-19 RCSB 4N5 "Initial release" 2015-06-17 RCSB #