data_7L3 # _chem_comp.id 7L3 _chem_comp.name "(5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N4 O4 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-08 _chem_comp.pdbx_modified_date 2017-09-15 _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 390.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7L3 _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 5TV3 _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 7L3 CAV C1 C 0 1 N N N 1.751 -42.815 86.935 7.127 -0.433 -1.404 CAV 7L3 1 7L3 CAU C2 C 0 1 N N N 2.463 -43.666 85.863 6.617 -0.297 0.033 CAU 7L3 2 7L3 CAW C3 C 0 1 N N N 1.954 -45.139 85.951 6.881 -1.599 0.792 CAW 7L3 3 7L3 CAX C4 C 0 1 N N N 2.164 -43.113 84.489 7.347 0.855 0.726 CAX 7L3 4 7L3 CAR C5 C 0 1 Y N N 4.001 -43.623 86.106 5.137 -0.016 0.016 CAR 7L3 5 7L3 CAS C6 C 0 1 Y N N 4.636 -44.662 86.836 4.451 0.146 1.205 CAS 7L3 6 7L3 CAT C7 C 0 1 Y N N 6.013 -44.621 87.053 3.093 0.404 1.190 CAT 7L3 7 7L3 CAQ C8 C 0 1 Y N N 4.765 -42.549 85.600 4.466 0.084 -1.189 CAQ 7L3 8 7L3 CAP C9 C 0 1 Y N N 6.147 -42.511 85.819 3.108 0.343 -1.204 CAP 7L3 9 7L3 CAN C10 C 0 1 Y N N 6.776 -43.554 86.551 2.421 0.499 -0.014 CAN 7L3 10 7L3 SAL S1 S 0 1 N N N 8.586 -43.516 86.844 0.690 0.828 -0.034 SAL 7L3 11 7L3 OAM O1 O 0 1 N N N 9.230 -44.674 86.140 0.389 1.466 1.199 OAM 7L3 12 7L3 OAO O2 O 0 1 N N N 8.856 -43.613 88.331 0.406 1.409 -1.299 OAO 7L3 13 7L3 NAK N1 N 0 1 N N N 9.211 -42.115 86.261 -0.087 -0.634 -0.006 NAK 7L3 14 7L3 CAB C11 C 0 1 N N N 9.599 -41.067 87.173 -1.397 -0.680 -0.014 CAB 7L3 15 7L3 SAA S2 S 0 1 N N N 9.650 -41.143 88.922 -2.533 0.683 -0.054 SAA 7L3 16 7L3 CAE C12 C 0 1 N N N 10.191 -39.545 89.192 -3.979 -0.343 -0.041 CAE 7L3 17 7L3 SAF S3 S 0 1 N N N 10.523 -38.747 90.729 -5.657 0.192 -0.066 SAF 7L3 18 7L3 OAG O3 O 0 1 N N N 10.051 -39.635 91.879 -5.732 1.234 -1.030 OAG 7L3 19 7L3 OAH O4 O 0 1 N N N 9.801 -37.447 90.781 -6.452 -0.984 -0.130 OAH 7L3 20 7L3 NAI N2 N 0 1 N N N 12.177 -38.473 90.873 -5.971 0.891 1.402 NAI 7L3 21 7L3 NAD N3 N 0 1 N N N 10.309 -39.025 87.927 -3.554 -1.558 -0.010 NAD 7L3 22 7L3 NAC N4 N 0 1 N N N 9.998 -39.822 86.861 -2.197 -1.789 0.000 NAC 7L3 23 7L3 CAJ C13 C 0 1 N N N 10.092 -39.361 85.510 -1.641 -3.144 0.028 CAJ 7L3 24 7L3 H1 H1 H 0 1 N N N 1.972 -43.222 87.933 6.607 -1.254 -1.898 H1 7L3 25 7L3 H2 H2 H 0 1 N N N 2.108 -41.776 86.875 6.939 0.494 -1.945 H2 7L3 26 7L3 H3 H3 H 0 1 N N N 0.665 -42.840 86.761 8.198 -0.636 -1.392 H3 7L3 27 7L3 H4 H4 H 0 1 N N N 2.171 -45.543 86.951 6.361 -2.420 0.298 H4 7L3 28 7L3 H5 H5 H 0 1 N N N 0.869 -45.163 85.773 7.952 -1.802 0.804 H5 7L3 29 7L3 H6 H6 H 0 1 N N N 2.464 -45.749 85.191 6.518 -1.502 1.816 H6 7L3 30 7L3 H7 H7 H 0 1 N N N 2.522 -42.075 84.425 8.418 0.652 0.738 H7 7L3 31 7L3 H8 H8 H 0 1 N N N 2.673 -43.724 83.729 7.160 1.782 0.185 H8 7L3 32 7L3 H9 H9 H 0 1 N N N 1.079 -43.138 84.312 6.984 0.951 1.749 H9 7L3 33 7L3 H10 H10 H 0 1 N N N 4.053 -45.484 87.223 4.976 0.072 2.146 H10 7L3 34 7L3 H11 H11 H 0 1 N N N 6.494 -45.412 87.609 2.557 0.530 2.119 H11 7L3 35 7L3 H12 H12 H 0 1 N N N 4.284 -41.758 85.045 5.003 -0.037 -2.118 H12 7L3 36 7L3 H13 H13 H 0 1 N N N 6.734 -41.691 85.433 2.584 0.421 -2.145 H13 7L3 37 7L3 H15 H15 H 0 1 N N N 12.366 -38.020 91.745 -5.275 0.938 2.076 H15 7L3 38 7L3 H16 H16 H 0 1 N N N 12.664 -39.346 90.839 -6.852 1.252 1.589 H16 7L3 39 7L3 H17 H17 H 0 1 N N N 10.438 -38.317 85.502 -1.510 -3.462 1.063 H17 7L3 40 7L3 H18 H18 H 0 1 N N N 10.807 -39.989 84.957 -2.323 -3.827 -0.478 H18 7L3 41 7L3 H19 H19 H 0 1 N N N 9.103 -39.423 85.032 -0.676 -3.152 -0.479 H19 7L3 42 # 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 7L3 CAX CAU SING N N 1 7L3 CAJ NAC SING N N 2 7L3 CAQ CAP DOUB Y N 3 7L3 CAQ CAR SING Y N 4 7L3 CAP CAN SING Y N 5 7L3 CAU CAW SING N N 6 7L3 CAU CAR SING N N 7 7L3 CAU CAV SING N N 8 7L3 CAR CAS DOUB Y N 9 7L3 OAM SAL DOUB N N 10 7L3 NAK SAL SING N N 11 7L3 NAK CAB DOUB N N 12 7L3 CAN SAL SING N N 13 7L3 CAN CAT DOUB Y N 14 7L3 CAS CAT SING Y N 15 7L3 SAL OAO DOUB N N 16 7L3 NAC CAB SING N N 17 7L3 NAC NAD SING N N 18 7L3 CAB SAA SING N N 19 7L3 NAD CAE DOUB N N 20 7L3 SAA CAE SING N N 21 7L3 CAE SAF SING N N 22 7L3 SAF OAH DOUB N N 23 7L3 SAF NAI SING N N 24 7L3 SAF OAG DOUB N N 25 7L3 CAV H1 SING N N 26 7L3 CAV H2 SING N N 27 7L3 CAV H3 SING N N 28 7L3 CAW H4 SING N N 29 7L3 CAW H5 SING N N 30 7L3 CAW H6 SING N N 31 7L3 CAX H7 SING N N 32 7L3 CAX H8 SING N N 33 7L3 CAX H9 SING N N 34 7L3 CAS H10 SING N N 35 7L3 CAT H11 SING N N 36 7L3 CAQ H12 SING N N 37 7L3 CAP H13 SING N N 38 7L3 NAI H15 SING N N 39 7L3 NAI H16 SING N N 40 7L3 CAJ H17 SING N N 41 7L3 CAJ H18 SING N N 42 7L3 CAJ H19 SING N N 43 # 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 7L3 SMILES ACDLabs 12.01 "CC(C)(c1ccc(cc1)S(=O)(=O)\N=C2/SC(S(=O)(N)=O)=NN2C)C" 7L3 InChI InChI 1.03 "InChI=1S/C13H18N4O4S3/c1-13(2,3)9-5-7-10(8-6-9)24(20,21)16-11-17(4)15-12(22-11)23(14,18)19/h5-8H,1-4H3,(H2,14,18,19)/b16-11-" 7L3 InChIKey InChI 1.03 NSQKDLKNBCRMRT-WJDWOHSUSA-N 7L3 SMILES_CANONICAL CACTVS 3.385 "CN1N=C(SC1=N[S](=O)(=O)c2ccc(cc2)C(C)(C)C)[S](N)(=O)=O" 7L3 SMILES CACTVS 3.385 "CN1N=C(SC1=N[S](=O)(=O)c2ccc(cc2)C(C)(C)C)[S](N)(=O)=O" 7L3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1)S(=O)(=O)/N=C\2/N(N=C(S2)S(=O)(=O)N)C" 7L3 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1)S(=O)(=O)N=C2N(N=C(S2)S(=O)(=O)N)C" # 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 7L3 "SYSTEMATIC NAME" ACDLabs 12.01 "(5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide" 7L3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{Z})-5-(4-~{tert}-butylphenyl)sulfonylimino-4-methyl-1,3,4-thiadiazole-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7L3 "Create component" 2016-11-08 RCSB 7L3 "Modify formula" 2016-12-08 RCSB 7L3 "Initial release" 2017-09-20 RCSB #